 Entering Gaussian System, Link 0=g09
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/storage/work/j/jdb488/Allison_Cu/Gau-13960.inp" -scrdir="/storage/work/j/jdb488/Allison_Cu/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     13961.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 4-Mar-2021 
 ******************************************
 %nproc=4
 Will use up to    4 processors via shared memory.
 %mem=6GB
 -----------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) SCRF=PCM Opt freq
 -----------------------------------------------------------------
 1/14=-1,18=20,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=1,72=1,74=-3,75=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=1,74=-3,75=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 Leave Link    1 at Thu Mar  4 10:49:56 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 --------------------------------
 Alanine_RS_H_Neu_CuCl_H2O_nodisp
 --------------------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                    -4.7674    1.68165  -0.38025 
 C                    -4.07879   0.4564    0.19991 
 H                    -5.70592   1.84801   0.13428 
 H                    -4.99775   1.52533  -1.42635 
 H                    -4.14771   2.56649  -0.29003 
 H                    -4.67884  -0.43147   0.03526 
 C                     3.0329    2.89364  -0.24006 
 C                     2.46409   1.59636   0.31949 
 H                     3.18295   2.82906  -1.31271 
 H                     3.97438   3.16173   0.22771 
 H                     2.34196   3.70223  -0.03425 
 C                     3.32438   0.37267   0.05104 
 N                     1.11122   1.31017  -0.18153 
 H                     2.40021   1.66565   1.40219 
 O                     4.62288   0.4764    0.20732 
 H                     4.90388   1.35669   0.45156 
 O                     2.84728  -0.68616  -0.26156 
 Cu                    0.56815  -0.65059  -0.03645 
 Cl                    0.15823  -2.87076   0.13038 
 O                     0.72514  -0.49841   2.03187 
 O                     0.1995   -0.6153   -2.08049 
 H                     0.47374  -1.41252  -2.53063 
 H                     1.06133   1.52787  -1.16757 
 H                     0.44945   1.9236    0.27031 
 H                    -0.73023  -0.48915  -2.2831 
 H                     0.7237   -1.36771   2.43069 
 H                     0.06623   0.01587   2.49776 
 N                    -3.9256    0.58947   1.67614 
 C                    -2.69717   0.20056  -0.36775 
 O                    -1.72699   0.14248   0.33307 
 O                    -2.58934   0.0336   -1.6671 
 H                    -3.41312   0.05984  -2.15402 
 H                    -4.82824   0.5317    2.13577 
 H                    -3.50424   1.4751    1.93794 
 H                    -3.33315  -0.14413   2.05423 
 
 Add virtual bond connecting atoms O31        and H25        Dist= 3.83D+00.
 NAtoms=     35 NQM=       35 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1           1          12          12           1           1
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           0           1           1           1           1           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1          12          14           1          16           1          16          63          35          16
 AtmWgt=   1.0078250  12.0000000  14.0030740   1.0078250  15.9949146   1.0078250  15.9949146  62.9295992  34.9688527  15.9949146
 NucSpn=           1           0           2           1           0           1           0           3           3           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000
 NMagM=    2.7928460   0.0000000   0.4037610   2.7928460   0.0000000   2.7928460   0.0000000   2.2233000   0.8218740   0.0000000
 AtZNuc=   1.0000000   6.0000000   7.0000000   1.0000000   8.0000000   1.0000000   8.0000000  29.0000000  17.0000000   8.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          16           1           1           1           1           1           1          14          12          16
 AtmWgt=  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           1           1           1           1           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35
 IAtWgt=          16           1           1           1           1
 AtmWgt=  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Thu Mar  4 10:49:56 2021, MaxMem=   805306368 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5205         estimate D2E/DX2                !
 ! R2    R(1,3)                  1.0832         estimate D2E/DX2                !
 ! R3    R(1,4)                  1.0825         estimate D2E/DX2                !
 ! R4    R(1,5)                  1.084          estimate D2E/DX2                !
 ! R5    R(2,6)                  1.0842         estimate D2E/DX2                !
 ! R6    R(2,28)                 1.4901         estimate D2E/DX2                !
 ! R7    R(2,29)                 1.5154         estimate D2E/DX2                !
 ! R8    R(7,8)                  1.523          estimate D2E/DX2                !
 ! R9    R(7,9)                  1.085          estimate D2E/DX2                !
 ! R10   R(7,10)                 1.0849         estimate D2E/DX2                !
 ! R11   R(7,11)                 1.0833         estimate D2E/DX2                !
 ! R12   R(8,12)                 1.5197         estimate D2E/DX2                !
 ! R13   R(8,13)                 1.4708         estimate D2E/DX2                !
 ! R14   R(8,14)                 1.0868         estimate D2E/DX2                !
 ! R15   R(12,15)                1.312          estimate D2E/DX2                !
 ! R16   R(12,17)                1.2027         estimate D2E/DX2                !
 ! R17   R(13,18)                2.0397         estimate D2E/DX2                !
 ! R18   R(13,23)                1.011          estimate D2E/DX2                !
 ! R19   R(13,24)                1.0092         estimate D2E/DX2                !
 ! R20   R(15,16)                0.9558         estimate D2E/DX2                !
 ! R21   R(18,19)                2.2638         estimate D2E/DX2                !
 ! R22   R(18,20)                2.0798         estimate D2E/DX2                !
 ! R23   R(18,21)                2.0773         estimate D2E/DX2                !
 ! R24   R(20,26)                0.9564         estimate D2E/DX2                !
 ! R25   R(20,27)                0.9569         estimate D2E/DX2                !
 ! R26   R(21,22)                0.9557         estimate D2E/DX2                !
 ! R27   R(21,25)                0.9599         estimate D2E/DX2                !
 ! R28   R(25,31)                2.0271         estimate D2E/DX2                !
 ! R29   R(28,33)                1.0146         estimate D2E/DX2                !
 ! R30   R(28,34)                1.0151         estimate D2E/DX2                !
 ! R31   R(28,35)                1.0159         estimate D2E/DX2                !
 ! R32   R(29,30)                1.1982         estimate D2E/DX2                !
 ! R33   R(29,31)                1.3145         estimate D2E/DX2                !
 ! R34   R(31,32)                0.9573         estimate D2E/DX2                !
 ! A1    A(2,1,3)              109.5676         estimate D2E/DX2                !
 ! A2    A(2,1,4)              110.4097         estimate D2E/DX2                !
 ! A3    A(2,1,5)              111.5372         estimate D2E/DX2                !
 ! A4    A(3,1,4)              107.2682         estimate D2E/DX2                !
 ! A5    A(3,1,5)              109.2936         estimate D2E/DX2                !
 ! A6    A(4,1,5)              108.6597         estimate D2E/DX2                !
 ! A7    A(1,2,6)              110.5669         estimate D2E/DX2                !
 ! A8    A(1,2,28)             110.6463         estimate D2E/DX2                !
 ! A9    A(1,2,29)             113.9538         estimate D2E/DX2                !
 ! A10   A(6,2,28)             106.2886         estimate D2E/DX2                !
 ! A11   A(6,2,29)             108.0254         estimate D2E/DX2                !
 ! A12   A(28,2,29)            107.0043         estimate D2E/DX2                !
 ! A13   A(8,7,9)              111.3564         estimate D2E/DX2                !
 ! A14   A(8,7,10)             112.0966         estimate D2E/DX2                !
 ! A15   A(8,7,11)             109.1339         estimate D2E/DX2                !
 ! A16   A(9,7,10)             108.7194         estimate D2E/DX2                !
 ! A17   A(9,7,11)             108.6893         estimate D2E/DX2                !
 ! A18   A(10,7,11)            106.6857         estimate D2E/DX2                !
 ! A19   A(7,8,12)             114.1763         estimate D2E/DX2                !
 ! A20   A(7,8,13)             112.5893         estimate D2E/DX2                !
 ! A21   A(7,8,14)             109.4911         estimate D2E/DX2                !
 ! A22   A(12,8,13)            107.6885         estimate D2E/DX2                !
 ! A23   A(12,8,14)            105.1049         estimate D2E/DX2                !
 ! A24   A(13,8,14)            107.32           estimate D2E/DX2                !
 ! A25   A(8,12,15)            118.3956         estimate D2E/DX2                !
 ! A26   A(8,12,17)            122.0218         estimate D2E/DX2                !
 ! A27   A(15,12,17)           119.5503         estimate D2E/DX2                !
 ! A28   A(8,13,18)            114.0618         estimate D2E/DX2                !
 ! A29   A(8,13,23)            109.6166         estimate D2E/DX2                !
 ! A30   A(8,13,24)            109.4142         estimate D2E/DX2                !
 ! A31   A(18,13,23)           105.2614         estimate D2E/DX2                !
 ! A32   A(18,13,24)           112.2027         estimate D2E/DX2                !
 ! A33   A(23,13,24)           105.8682         estimate D2E/DX2                !
 ! A34   A(12,15,16)           113.2185         estimate D2E/DX2                !
 ! A35   A(13,18,20)            88.8713         estimate D2E/DX2                !
 ! A36   A(13,18,21)            87.7608         estimate D2E/DX2                !
 ! A37   A(19,18,20)            90.6958         estimate D2E/DX2                !
 ! A38   A(19,18,21)            93.2698         estimate D2E/DX2                !
 ! A39   A(18,20,26)           110.3688         estimate D2E/DX2                !
 ! A40   A(18,20,27)           118.1322         estimate D2E/DX2                !
 ! A41   A(26,20,27)           106.5243         estimate D2E/DX2                !
 ! A42   A(18,21,22)           113.4752         estimate D2E/DX2                !
 ! A43   A(18,21,25)           112.4462         estimate D2E/DX2                !
 ! A44   A(22,21,25)           106.7468         estimate D2E/DX2                !
 ! A45   A(21,25,31)           149.1023         estimate D2E/DX2                !
 ! A46   A(2,28,33)            110.6259         estimate D2E/DX2                !
 ! A47   A(2,28,34)            112.0916         estimate D2E/DX2                !
 ! A48   A(2,28,35)            111.3566         estimate D2E/DX2                !
 ! A49   A(33,28,34)           107.5855         estimate D2E/DX2                !
 ! A50   A(33,28,35)           108.0052         estimate D2E/DX2                !
 ! A51   A(34,28,35)           106.9746         estimate D2E/DX2                !
 ! A52   A(2,29,30)            121.8213         estimate D2E/DX2                !
 ! A53   A(2,29,31)            117.8081         estimate D2E/DX2                !
 ! A54   A(30,29,31)           120.3694         estimate D2E/DX2                !
 ! A55   A(25,31,29)           114.1035         estimate D2E/DX2                !
 ! A56   A(25,31,32)           129.9213         estimate D2E/DX2                !
 ! A57   A(29,31,32)           115.3864         estimate D2E/DX2                !
 ! A58   L(13,18,19,21,-1)     181.0305         estimate D2E/DX2                !
 ! A59   L(20,18,21,19,-1)     183.9656         estimate D2E/DX2                !
 ! A60   L(13,18,19,21,-2)     175.0922         estimate D2E/DX2                !
 ! A61   L(20,18,21,19,-2)     173.2477         estimate D2E/DX2                !
 ! D1    D(3,1,2,6)             63.0889         estimate D2E/DX2                !
 ! D2    D(3,1,2,28)           -54.3958         estimate D2E/DX2                !
 ! D3    D(3,1,2,29)          -175.0173         estimate D2E/DX2                !
 ! D4    D(4,1,2,6)            -54.8416         estimate D2E/DX2                !
 ! D5    D(4,1,2,28)          -172.3263         estimate D2E/DX2                !
 ! D6    D(4,1,2,29)            67.0522         estimate D2E/DX2                !
 ! D7    D(5,1,2,6)           -175.7622         estimate D2E/DX2                !
 ! D8    D(5,1,2,28)            66.7531         estimate D2E/DX2                !
 ! D9    D(5,1,2,29)           -53.8684         estimate D2E/DX2                !
 ! D10   D(1,2,28,33)           69.383          estimate D2E/DX2                !
 ! D11   D(1,2,28,34)          -50.6946         estimate D2E/DX2                !
 ! D12   D(1,2,28,35)         -170.4977         estimate D2E/DX2                !
 ! D13   D(6,2,28,33)          -50.6973         estimate D2E/DX2                !
 ! D14   D(6,2,28,34)         -170.7749         estimate D2E/DX2                !
 ! D15   D(6,2,28,35)           69.422          estimate D2E/DX2                !
 ! D16   D(29,2,28,33)        -165.9415         estimate D2E/DX2                !
 ! D17   D(29,2,28,34)          73.9809         estimate D2E/DX2                !
 ! D18   D(29,2,28,35)         -45.8222         estimate D2E/DX2                !
 ! D19   D(1,2,29,30)          122.291          estimate D2E/DX2                !
 ! D20   D(1,2,29,31)          -58.1073         estimate D2E/DX2                !
 ! D21   D(6,2,29,30)         -114.4231         estimate D2E/DX2                !
 ! D22   D(6,2,29,31)           65.1786         estimate D2E/DX2                !
 ! D23   D(28,2,29,30)          -0.3469         estimate D2E/DX2                !
 ! D24   D(28,2,29,31)         179.2549         estimate D2E/DX2                !
 ! D25   D(9,7,8,12)            58.0211         estimate D2E/DX2                !
 ! D26   D(9,7,8,13)           -65.1746         estimate D2E/DX2                !
 ! D27   D(9,7,8,14)           175.5307         estimate D2E/DX2                !
 ! D28   D(10,7,8,12)          -64.0291         estimate D2E/DX2                !
 ! D29   D(10,7,8,13)          172.7753         estimate D2E/DX2                !
 ! D30   D(10,7,8,14)           53.4806         estimate D2E/DX2                !
 ! D31   D(11,7,8,12)          178.0107         estimate D2E/DX2                !
 ! D32   D(11,7,8,13)           54.815          estimate D2E/DX2                !
 ! D33   D(11,7,8,14)          -64.4797         estimate D2E/DX2                !
 ! D34   D(7,8,12,15)           42.8901         estimate D2E/DX2                !
 ! D35   D(7,8,12,17)         -139.1863         estimate D2E/DX2                !
 ! D36   D(13,8,12,15)         168.7014         estimate D2E/DX2                !
 ! D37   D(13,8,12,17)         -13.3749         estimate D2E/DX2                !
 ! D38   D(14,8,12,15)         -77.1098         estimate D2E/DX2                !
 ! D39   D(14,8,12,17)         100.8139         estimate D2E/DX2                !
 ! D40   D(7,8,13,18)          159.1321         estimate D2E/DX2                !
 ! D41   D(7,8,13,23)           41.4102         estimate D2E/DX2                !
 ! D42   D(7,8,13,24)          -74.2723         estimate D2E/DX2                !
 ! D43   D(12,8,13,18)          32.3858         estimate D2E/DX2                !
 ! D44   D(12,8,13,23)         -85.3361         estimate D2E/DX2                !
 ! D45   D(12,8,13,24)         158.9814         estimate D2E/DX2                !
 ! D46   D(14,8,13,18)         -80.3178         estimate D2E/DX2                !
 ! D47   D(14,8,13,23)         161.9603         estimate D2E/DX2                !
 ! D48   D(14,8,13,24)          46.2778         estimate D2E/DX2                !
 ! D49   D(8,12,15,16)          -2.2784         estimate D2E/DX2                !
 ! D50   D(17,12,15,16)        179.7452         estimate D2E/DX2                !
 ! D51   D(8,13,18,20)          63.0041         estimate D2E/DX2                !
 ! D52   D(8,13,18,21)        -124.0637         estimate D2E/DX2                !
 ! D53   D(23,13,18,20)       -176.8009         estimate D2E/DX2                !
 ! D54   D(23,13,18,21)         -3.8687         estimate D2E/DX2                !
 ! D55   D(24,13,18,20)        -62.1253         estimate D2E/DX2                !
 ! D56   D(24,13,18,21)        110.8068         estimate D2E/DX2                !
 ! D57   D(13,18,20,26)       -166.3024         estimate D2E/DX2                !
 ! D58   D(13,18,20,27)         70.8403         estimate D2E/DX2                !
 ! D59   D(19,18,20,26)          8.7064         estimate D2E/DX2                !
 ! D60   D(19,18,20,27)       -114.1509         estimate D2E/DX2                !
 ! D61   D(26,20,21,22)        -26.1183         estimate D2E/DX2                !
 ! D62   D(26,20,21,25)         95.1869         estimate D2E/DX2                !
 ! D63   D(27,20,21,22)       -147.9735         estimate D2E/DX2                !
 ! D64   D(27,20,21,25)        -26.6683         estimate D2E/DX2                !
 ! D65   D(13,18,21,22)        140.5304         estimate D2E/DX2                !
 ! D66   D(13,18,21,25)        -98.1837         estimate D2E/DX2                !
 ! D67   D(19,18,21,22)        -34.5618         estimate D2E/DX2                !
 ! D68   D(19,18,21,25)         86.7241         estimate D2E/DX2                !
 ! D69   D(18,21,25,31)         14.4879         estimate D2E/DX2                !
 ! D70   D(22,21,25,31)        139.5457         estimate D2E/DX2                !
 ! D71   D(21,25,31,29)         -9.0268         estimate D2E/DX2                !
 ! D72   D(21,25,31,32)       -179.6969         estimate D2E/DX2                !
 ! D73   D(2,29,31,25)        -174.0222         estimate D2E/DX2                !
 ! D74   D(2,29,31,32)          -1.9325         estimate D2E/DX2                !
 ! D75   D(30,29,31,25)          5.5856         estimate D2E/DX2                !
 ! D76   D(30,29,31,32)        177.6753         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    181 maximum allowed number of steps=    210.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 10:49:57 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.767395    1.681649   -0.380249
      2          6           0       -4.078788    0.456402    0.199912
      3          1           0       -5.705918    1.848014    0.134279
      4          1           0       -4.997748    1.525333   -1.426346
      5          1           0       -4.147713    2.566494   -0.290026
      6          1           0       -4.678843   -0.431474    0.035261
      7          6           0        3.032896    2.893635   -0.240060
      8          6           0        2.464091    1.596357    0.319492
      9          1           0        3.182947    2.829063   -1.312712
     10          1           0        3.974379    3.161725    0.227708
     11          1           0        2.341955    3.702232   -0.034252
     12          6           0        3.324375    0.372666    0.051040
     13          7           0        1.111220    1.310166   -0.181529
     14          1           0        2.400212    1.665645    1.402194
     15          8           0        4.622881    0.476397    0.207324
     16          1           0        4.903881    1.356686    0.451559
     17          8           0        2.847277   -0.686159   -0.261559
     18         29           0        0.568146   -0.650591   -0.036446
     19         17           0        0.158227   -2.870760    0.130375
     20          8           0        0.725143   -0.498414    2.031871
     21          8           0        0.199500   -0.615297   -2.080493
     22          1           0        0.473738   -1.412517   -2.530625
     23          1           0        1.061331    1.527867   -1.167566
     24          1           0        0.449447    1.923597    0.270309
     25          1           0       -0.730232   -0.489154   -2.283099
     26          1           0        0.723699   -1.367714    2.430688
     27          1           0        0.066233    0.015865    2.497757
     28          7           0       -3.925597    0.589469    1.676137
     29          6           0       -2.697167    0.200557   -0.367749
     30          8           0       -1.726987    0.142475    0.333071
     31          8           0       -2.589335    0.033600   -1.667100
     32          1           0       -3.413115    0.059844   -2.154017
     33          1           0       -4.828235    0.531704    2.135770
     34          1           0       -3.504238    1.475104    1.937938
     35          1           0       -3.333149   -0.144126    2.054235
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520525   0.000000
     3  H    1.083163   2.142065   0.000000
     4  H    1.082505   2.152165   1.743897   0.000000
     5  H    1.084019   2.167320   1.767555   1.760056   0.000000
     6  H    2.155407   1.084205   2.502150   2.463146   3.061980
     7  C    7.895132   7.530586   8.809105   8.232300   7.188231
     8  C    7.265762   6.642519   8.175982   7.663683   6.710338
     9  H    8.086655   7.787833   9.059148   8.284709   7.406308
    10  H    8.887005   8.495472   9.769479   9.268912   8.160314
    11  H    7.399009   7.198346   8.260435   7.781263   6.593263
    12  C    8.208300   7.405133   9.150397   8.530477   7.794954
    13  N    5.893692   5.273575   6.845611   6.238217   5.408004
    14  H    7.385929   6.699641   8.206717   7.921498   6.822790
    15  O    9.485524   8.701695  10.419729   9.814563   9.029905
    16  H    9.712419   9.031178  10.625907  10.079545   9.162147
    17  O    7.975201   7.034826   8.929494   8.233580   7.714301
    18  Cu   5.833142   4.782812   6.755446   6.135605   5.714304
    19  Cl   6.726583   5.387684   7.526954   6.952201   6.948495
    20  O    6.382709   5.229293   7.103881   6.986150   6.207221
    21  O    5.730343   4.965132   6.771047   5.658762   5.676956
    22  H    6.455033   5.627982   7.478029   6.307738   6.496970
    23  H    5.883669   5.425759   6.898765   6.064603   5.383583
    24  H    5.262813   4.760518   6.157332   5.719195   4.675593
    25  H    4.963054   4.274605   6.005291   4.796236   4.998850
    26  H    6.881286   5.600682   7.546812   7.482071   6.827220
    27  H    5.867002   4.759765   6.500810   6.581868   5.659928
    28  N    2.475925   1.490106   2.670357   3.413319   2.797099
    29  C    2.545512   1.515445   3.466804   2.858029   2.776289
    30  O    3.481661   2.376394   4.333621   3.963045   3.481958
    31  O    3.019271   2.425483   4.031148   2.843182   3.277259
    32  H    2.758728   2.478177   3.700108   2.277768   3.208955
    33  H    2.767025   2.077231   2.551267   3.701986   3.238513
    34  H    2.648059   2.094898   2.870478   3.681236   2.563009
    35  H    3.364109   2.086894   3.644844   4.203859   3.675124
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.402563   0.000000
     8  C    7.430639   1.523013   0.000000
     9  H    8.617185   1.085019   2.168042   0.000000
    10  H    9.371572   1.084928   2.177102   1.763497   0.000000
    11  H    8.147635   1.083322   2.138869   1.761860   1.739419
    12  C    8.043531   2.554405   1.519728   2.813131   2.869245
    13  N    6.050218   2.490710   1.470778   2.806898   3.434156
    14  H    7.508624   2.145984   1.086796   3.055639   2.468942
    15  O    9.347508   2.927669   2.434598   3.149438   2.762600
    16  H    9.757019   2.518161   2.455088   2.870916   2.042608
    17  O    7.536276   3.584668   2.386280   3.684343   4.039301
    18  Cu   5.252052   4.321804   2.961431   4.535861   5.119175
    19  Cl   5.418156   6.452069   5.030697   6.612066   7.138863
    20  O    5.761423   4.689711   3.216247   5.319694   5.216240
    21  O    5.320567   4.871132   3.972369   4.621045   5.817508
    22  H    5.839119   5.508078   4.597608   5.178236   6.386437
    23  H    6.183479   2.571509   2.045426   2.493077   3.619686
    24  H    5.648094   2.806360   2.041640   3.286008   3.736298
    25  H    4.579263   5.456959   4.618066   5.221607   6.462696
    26  H    5.983484   5.533930   4.033836   6.137905   5.994653
    27  H    5.364676   4.957650   3.604513   5.669891   5.506647
    28  N    2.074169   7.576385   6.609268   8.029969   8.433509
    29  C    2.118707   6.332661   5.390653   6.509819   7.323429
    30  O    3.021847   5.527553   4.436112   5.833850   6.452329
    31  O    2.735027   6.467281   5.650298   6.423351   7.513841
    32  H    2.576121   7.296894   6.559014   7.203083   8.358789
    33  H    2.315636   8.545213   7.590150   9.019364   9.383162
    34  H    2.938523   7.034915   6.185064   7.557670   7.854890
    35  H    2.443300   7.417433   6.296555   7.914271   8.225863
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.472526   0.000000
    13  N    2.694138   2.414757   0.000000
    14  H    2.492881   2.086022   2.072690   0.000000
    15  O    3.958155   1.311984   3.630171   2.789674   0.000000
    16  H    3.507287   1.903562   3.845418   2.695834   0.955783
    17  O    4.423233   1.202685   2.646812   2.915291   2.173513
    18  Cu   4.700369   2.941344   2.039742   3.284981   4.215495
    19  Cl   6.928203   4.533277   4.299491   5.217566   5.580548
    20  O    4.952613   3.382082   2.884295   2.808113   4.412662
    21  O    5.236246   3.909520   2.853893   4.709027   5.098255
    22  H    5.990223   4.240048   3.652073   5.352892   5.317871
    23  H    2.766272   2.817953   1.011015   2.900905   3.959867
    24  H    2.614935   3.273939   1.009157   2.270063   4.417681
    25  H    5.662452   4.757182   3.323416   5.293791   5.982501
    26  H    5.865069   3.931305   3.760969   3.615213   4.852599
    27  H    5.017896   4.090137   3.153694   3.060962   5.120665
    28  N    7.203953   7.433037   5.416627   6.422543   8.674484
    29  C    6.145380   6.038541   3.971111   5.591284   7.347782
    30  O    5.418772   5.064463   3.111870   4.527344   6.359885
    31  O    6.359456   6.167571   4.186962   6.081095   7.464958
    32  H    7.133108   7.096049   5.091524   7.001429   8.386100
    33  H    8.134671   8.416439   6.422850   7.353530   9.646012
    34  H    6.559543   7.169777   5.081515   5.931767   8.369140
    35  H    7.166802   6.971549   5.183244   6.047467   8.191126
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985192   0.000000
    18  Cu   4.802698   2.290498   0.000000
    19  Cl   6.363622   3.486701   2.263849   0.000000
    20  O    4.837420   3.130259   2.079842   3.092751   0.000000
    21  O    5.694840   3.213139   2.077324   3.158600   4.147469
    22  H    6.015652   3.363026   2.609669   3.050728   4.659953
    23  H    4.173255   2.985358   2.503666   4.674202   3.802004
    24  H    4.494021   3.583755   2.595117   4.805231   3.007532
    25  H    6.529066   4.113880   2.599865   3.505177   4.553808
    26  H    5.367795   3.496040   2.573949   2.805414   0.956420
    27  H    5.421030   3.980059   2.668008   3.734376   0.956920
    28  N    8.946949   7.159170   4.966328   5.571372   4.789511
    29  C    7.732000   5.615906   3.390646   4.223078   4.237799
    30  O    6.742163   4.686588   2.456243   3.560155   3.051164
    31  O    7.898580   5.661303   3.618955   4.383528   4.995117
    32  H    8.811541   6.582585   4.565004   5.153772   5.912570
    33  H    9.911168   8.132888   5.936099   6.361067   5.649066
    34  H    8.539310   7.060495   5.000108   5.963847   4.668111
    35  H    8.524651   6.622263   4.455060   4.829646   4.073789
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955712   0.000000
    23  H    2.483816   3.293790   0.000000
    24  H    3.469110   4.356085   1.611983   0.000000
    25  H    0.959876   1.537339   2.919330   3.705793   0.000000
    26  H    4.603441   4.967808   4.630963   3.946540   5.010546
    27  H    4.623473   5.243182   4.087904   2.957671   4.872985
    28  N    5.707903   6.407725   5.816931   4.785108   5.200897
    29  C    3.462628   4.163494   4.065436   3.643784   2.830742
    30  O    3.179758   3.932168   3.456290   2.813041   2.869986
    31  O    2.893019   3.495618   3.976145   4.069378   2.027064
    32  H    3.675896   4.173405   4.811325   4.926491   2.741518
    33  H    6.661126   7.325719   6.825786   5.768123   6.112461
    34  H    5.851089   6.643094   5.521898   4.314366   5.419462
    35  H    5.458717   6.092795   5.699738   4.665394   5.070176
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.533314   0.000000
    28  N    5.100575   4.115676   0.000000
    29  C    4.689675   3.985174   2.416146   0.000000
    30  O    3.561816   2.813811   2.614864   1.198237   0.000000
    31  O    5.452682   4.939473   3.643051   1.314464   2.180867
    32  H    6.338034   5.809199   3.900413   1.929543   3.005905
    33  H    5.875265   4.934870   1.014571   3.304348   3.608180
    34  H    5.118581   3.897568   1.015102   2.755363   2.740460
    35  H    4.254045   3.431925   1.015930   2.527704   2.371561
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957283   0.000000
    33  H    4.441014   4.541750   0.000000
    34  H    3.988895   4.330746   1.637715   0.000000
    35  H    3.799103   4.213951   1.642765   1.632392   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.767395   -1.681649   -0.380249
      2          6           0        4.078788   -0.456402    0.199912
      3          1           0        5.705918   -1.848014    0.134279
      4          1           0        4.997748   -1.525333   -1.426346
      5          1           0        4.147713   -2.566494   -0.290026
      6          1           0        4.678843    0.431474    0.035261
      7          6           0       -3.032896   -2.893635   -0.240060
      8          6           0       -2.464091   -1.596357    0.319492
      9          1           0       -3.182947   -2.829063   -1.312712
     10          1           0       -3.974379   -3.161725    0.227708
     11          1           0       -2.341955   -3.702232   -0.034252
     12          6           0       -3.324375   -0.372666    0.051040
     13          7           0       -1.111220   -1.310166   -0.181529
     14          1           0       -2.400212   -1.665645    1.402194
     15          8           0       -4.622881   -0.476397    0.207324
     16          1           0       -4.903881   -1.356686    0.451559
     17          8           0       -2.847277    0.686159   -0.261559
     18         29           0       -0.568146    0.650591   -0.036446
     19         17           0       -0.158227    2.870760    0.130375
     20          8           0       -0.725143    0.498414    2.031871
     21          8           0       -0.199500    0.615297   -2.080493
     22          1           0       -0.473738    1.412517   -2.530625
     23          1           0       -1.061331   -1.527867   -1.167566
     24          1           0       -0.449447   -1.923597    0.270309
     25          1           0        0.730232    0.489154   -2.283099
     26          1           0       -0.723699    1.367714    2.430688
     27          1           0       -0.066233   -0.015865    2.497757
     28          7           0        3.925597   -0.589469    1.676137
     29          6           0        2.697167   -0.200557   -0.367749
     30          8           0        1.726987   -0.142475    0.333071
     31          8           0        2.589335   -0.033600   -1.667100
     32          1           0        3.413115   -0.059844   -2.154017
     33          1           0        4.828235   -0.531704    2.135770
     34          1           0        3.504238   -1.475104    1.937938
     35          1           0        3.333149    0.144126    2.054235
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5789333      0.2233096      0.1959290
 Leave Link  202 at Thu Mar  4 10:49:57 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.6992806267 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2646
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     180
 GePol: Fraction of low-weight points (<1% of avg)   =       6.80%
 GePol: Cavity surface area                          =    348.329 Ang**2
 GePol: Cavity volume                                =    365.048 Ang**3
 Leave Link  301 at Thu Mar  4 10:49:57 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  6.20D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   539   546   546   546   546 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 10:49:58 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 10:49:58 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77510041341    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Thu Mar  4 10:50:08 2021, MaxMem=   805306368 cpu:        40.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21003948.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2615.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.39D-15 for   1853    631.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2615.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.28D-09 for   2209   2182.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.00D-15 for    427.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.07D-15 for   1982    554.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    364.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.26D-16 for   2598   2492.
 E= -2900.01878735461    
 DIIS: error= 6.56D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.01878735461     IErMin= 1 ErrMin= 6.56D-02
 ErrMax= 6.56D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D+01 BMatP= 1.31D+01
 IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.104 Goal=   None    Shift=    0.000
 Gap=     0.415 Goal=   None    Shift=    0.000
 GapD=    0.415 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=8.24D-03 MaxDP=1.49D+00              OVMax= 6.56D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.93D-03    CP:  1.08D+00
 E= -2900.29313732143     Delta-E=       -0.274349966819 Rises=F Damp=T
 DIIS: error= 4.15D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.29313732143     IErMin= 2 ErrMin= 4.15D-02
 ErrMax= 4.15D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D+00 BMatP= 1.31D+01
 IDIUse=3 WtCom= 5.85D-01 WtEn= 4.15D-01
 Coeff-Com:  0.279D+00 0.721D+00
 Coeff-En:   0.384D+00 0.616D+00
 Coeff:      0.323D+00 0.677D+00
 Gap=     0.425 Goal=   None    Shift=    0.000
 Gap=    -0.013 Goal=   None    Shift=    0.000
 RMSDP=3.03D-03 MaxDP=2.91D-01 DE=-2.74D-01 OVMax= 8.28D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.80D-03    CP:  1.01D+00  8.59D-01
 E= -2901.13860511534     Delta-E=       -0.845467793911 Rises=F Damp=F
 DIIS: error= 6.77D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.13860511534     IErMin= 3 ErrMin= 6.77D-03
 ErrMax= 6.77D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-01 BMatP= 3.62D+00
 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.77D-02
 Coeff-Com:  0.486D-01 0.179D+00 0.772D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.453D-01 0.167D+00 0.788D+00
 Gap=     0.370 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.08D-03 MaxDP=5.34D-02 DE=-8.45D-01 OVMax= 6.11D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.01D-03    CP:  1.01D+00  8.02D-01  8.97D-01
 E= -2901.17459666620     Delta-E=       -0.035991550852 Rises=F Damp=F
 DIIS: error= 4.42D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.17459666620     IErMin= 4 ErrMin= 4.42D-03
 ErrMax= 4.42D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-01 BMatP= 3.49D-01
 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-02
 Coeff-Com: -0.123D-01 0.348D-01 0.389D+00 0.589D+00
 Coeff-En:   0.000D+00 0.000D+00 0.256D+00 0.744D+00
 Coeff:     -0.118D-01 0.333D-01 0.383D+00 0.596D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.91D-04 MaxDP=4.73D-02 DE=-3.60D-02 OVMax= 2.87D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.85D-04    CP:  1.01D+00  8.40D-01  9.23D-01  7.96D-01
 E= -2901.19841510464     Delta-E=       -0.023818438440 Rises=F Damp=F
 DIIS: error= 1.37D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19841510464     IErMin= 5 ErrMin= 1.37D-03
 ErrMax= 1.37D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-03 BMatP= 1.46D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02
 Coeff-Com: -0.105D-01 0.154D-01 0.123D+00 0.237D+00 0.634D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.104D-01 0.151D-01 0.122D+00 0.234D+00 0.639D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.22D-04 MaxDP=2.04D-02 DE=-2.38D-02 OVMax= 9.79D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.04D-04    CP:  1.01D+00  8.44D-01  9.20D-01  8.39D-01  8.56D-01
 E= -2901.19950563011     Delta-E=       -0.001090525474 Rises=F Damp=F
 DIIS: error= 7.84D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19950563011     IErMin= 6 ErrMin= 7.84D-04
 ErrMax= 7.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 5.84D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.84D-03
 Coeff-Com: -0.389D-02 0.569D-02-0.240D-01-0.216D-01 0.245D+00 0.799D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.386D-02 0.565D-02-0.238D-01-0.214D-01 0.243D+00 0.800D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.49D-05 MaxDP=1.43D-02 DE=-1.09D-03 OVMax= 6.38D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.13D-05    CP:  1.02D+00  8.55D-01  9.16D-01  8.54D-01  9.54D-01
                    CP:  9.75D-01
 E= -2901.19978666022     Delta-E=       -0.000281030112 Rises=F Damp=F
 DIIS: error= 4.41D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19978666022     IErMin= 7 ErrMin= 4.41D-04
 ErrMax= 4.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 1.13D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03
 Coeff-Com: -0.566D-03 0.408D-03-0.241D-01-0.386D-01-0.187D-01 0.274D+00
 Coeff-Com:  0.808D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.563D-03 0.406D-03-0.240D-01-0.384D-01-0.186D-01 0.273D+00
 Coeff:      0.809D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.21D-05 MaxDP=3.61D-03 DE=-2.81D-04 OVMax= 3.48D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.63D-05    CP:  1.02D+00  8.59D-01  9.12D-01  8.64D-01  9.75D-01
                    CP:  1.09D+00  1.09D+00
 E= -2901.19985846651     Delta-E=       -0.000071806285 Rises=F Damp=F
 DIIS: error= 3.29D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19985846651     IErMin= 8 ErrMin= 3.29D-04
 ErrMax= 3.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 1.44D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03
 Coeff-Com:  0.546D-03-0.655D-03-0.189D-02-0.668D-02-0.616D-01-0.938D-01
 Coeff-Com:  0.270D+00 0.894D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.544D-03-0.653D-03-0.189D-02-0.666D-02-0.614D-01-0.935D-01
 Coeff:      0.269D+00 0.895D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.65D-05 MaxDP=1.69D-03 DE=-7.18D-05 OVMax= 2.72D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.51D-06    CP:  1.02D+00  8.61D-01  9.10D-01  8.67D-01  9.84D-01
                    CP:  1.14D+00  1.24D+00  1.20D+00
 E= -2901.19989036104     Delta-E=       -0.000031894532 Rises=F Damp=F
 DIIS: error= 2.93D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19989036104     IErMin= 9 ErrMin= 2.93D-04
 ErrMax= 2.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 3.31D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03
 Coeff-Com: -0.247D-04 0.230D-03 0.362D-02 0.555D-02 0.177D-02-0.432D-01
 Coeff-Com: -0.833D-01 0.354D-01 0.108D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.247D-04 0.230D-03 0.361D-02 0.554D-02 0.176D-02-0.430D-01
 Coeff:     -0.831D-01 0.353D-01 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.64D-06 MaxDP=9.80D-04 DE=-3.19D-05 OVMax= 2.10D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.21D-06    CP:  1.02D+00  8.61D-01  9.10D-01  8.66D-01  9.80D-01
                    CP:  1.14D+00  1.28D+00  1.44D+00  1.51D+00
 E= -2901.19991104075     Delta-E=       -0.000020679715 Rises=F Damp=F
 DIIS: error= 2.67D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19991104075     IErMin=10 ErrMin= 2.67D-04
 ErrMax= 2.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-06 BMatP= 1.16D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03
 Coeff-Com: -0.219D-03 0.338D-03 0.131D-02 0.328D-02 0.203D-01 0.200D-01
 Coeff-Com: -0.112D+00-0.314D+00 0.641D-01 0.132D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.218D-03 0.337D-03 0.131D-02 0.327D-02 0.203D-01 0.199D-01
 Coeff:     -0.111D+00-0.313D+00 0.639D-01 0.132D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=1.44D-03 DE=-2.07D-05 OVMax= 2.84D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.97D-06    CP:  1.02D+00  8.61D-01  9.09D-01  8.66D-01  9.83D-01
                    CP:  1.14D+00  1.29D+00  1.70D+00  2.28D+00  2.06D+00
 E= -2901.19993553107     Delta-E=       -0.000024490315 Rises=F Damp=F
 DIIS: error= 2.30D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19993553107     IErMin=11 ErrMin= 2.30D-04
 ErrMax= 2.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-06 BMatP= 8.70D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03
 Coeff-Com:  0.157D-03-0.570D-03-0.375D-02-0.597D-02 0.105D-02 0.552D-01
 Coeff-Com:  0.509D-01-0.775D-01-0.123D+01 0.233D+00 0.198D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.157D-03-0.569D-03-0.374D-02-0.595D-02 0.104D-02 0.551D-01
 Coeff:      0.507D-01-0.773D-01-0.122D+01 0.232D+00 0.197D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.19D-05 MaxDP=3.08D-03 DE=-2.45D-05 OVMax= 5.65D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  1.02D+00  8.62D-01  9.08D-01  8.67D-01  9.88D-01
                    CP:  1.17D+00  1.31D+00  2.14D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2901.19997479739     Delta-E=       -0.000039266320 Rises=F Damp=F
 DIIS: error= 1.57D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19997479739     IErMin=12 ErrMin= 1.57D-04
 ErrMax= 1.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-06 BMatP= 6.77D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
 Coeff-Com:  0.427D-03-0.891D-03-0.291D-02-0.618D-02-0.101D-01 0.273D-01
 Coeff-Com:  0.101D+00 0.186D+00-0.633D+00-0.910D+00 0.826D+00 0.142D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.426D-03-0.890D-03-0.290D-02-0.617D-02-0.101D-01 0.273D-01
 Coeff:      0.100D+00 0.186D+00-0.632D+00-0.909D+00 0.825D+00 0.142D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.42D-05 MaxDP=3.41D-03 DE=-3.93D-05 OVMax= 6.11D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  1.02D+00  8.61D-01  9.09D-01  8.66D-01  9.90D-01
                    CP:  1.19D+00  1.29D+00  2.54D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.82D+00
 E= -2901.20000068570     Delta-E=       -0.000025888310 Rises=F Damp=F
 DIIS: error= 7.58D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20000068570     IErMin=13 ErrMin= 7.58D-05
 ErrMax= 7.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 4.75D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.501D-04 0.368D-05 0.162D-02 0.183D-02 0.131D-02-0.151D-01
 Coeff-Com:  0.369D-03 0.556D-01 0.417D+00-0.253D+00-0.813D+00 0.264D+00
 Coeff-Com:  0.134D+01
 Coeff:      0.501D-04 0.368D-05 0.162D-02 0.183D-02 0.131D-02-0.151D-01
 Coeff:      0.369D-03 0.556D-01 0.417D+00-0.253D+00-0.813D+00 0.264D+00
 Coeff:      0.134D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.64D-05 MaxDP=2.30D-03 DE=-2.59D-05 OVMax= 4.03D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.15D-05    CP:  1.02D+00  8.61D-01  9.09D-01  8.65D-01  9.93D-01
                    CP:  1.20D+00  1.28D+00  2.78D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.70D+00
 E= -2901.20000808912     Delta-E=       -0.000007403423 Rises=F Damp=F
 DIIS: error= 2.44D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20000808912     IErMin=14 ErrMin= 2.44D-05
 ErrMax= 2.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 1.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.648D-04 0.170D-03 0.976D-03 0.153D-02 0.808D-03-0.122D-01
 Coeff-Com: -0.117D-01-0.118D-02 0.217D+00 0.352D-01-0.363D+00-0.150D+00
 Coeff-Com:  0.418D+00 0.865D+00
 Coeff:     -0.648D-04 0.170D-03 0.976D-03 0.153D-02 0.808D-03-0.122D-01
 Coeff:     -0.117D-01-0.118D-02 0.217D+00 0.352D-01-0.363D+00-0.150D+00
 Coeff:      0.418D+00 0.865D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.35D-06 MaxDP=6.00D-04 DE=-7.40D-06 OVMax= 1.05D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.81D-07    CP:  1.02D+00  8.61D-01  9.09D-01  8.65D-01  9.94D-01
                    CP:  1.20D+00  1.29D+00  2.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.90D+00  1.30D+00
 E= -2901.20000875149     Delta-E=       -0.000000662368 Rises=F Damp=F
 DIIS: error= 1.28D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20000875149     IErMin=15 ErrMin= 1.28D-05
 ErrMax= 1.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-08 BMatP= 2.96D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.327D-04 0.558D-04-0.125D-03 0.836D-05-0.473D-03-0.809D-03
 Coeff-Com: -0.495D-02-0.115D-01-0.413D-01 0.619D-01 0.105D+00-0.977D-01
 Coeff-Com: -0.231D+00 0.266D+00 0.955D+00
 Coeff:     -0.327D-04 0.558D-04-0.125D-03 0.836D-05-0.473D-03-0.809D-03
 Coeff:     -0.495D-02-0.115D-01-0.413D-01 0.619D-01 0.105D+00-0.977D-01
 Coeff:     -0.231D+00 0.266D+00 0.955D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.70D-06 MaxDP=2.05D-04 DE=-6.62D-07 OVMax= 3.72D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.76D-07    CP:  1.02D+00  8.61D-01  9.09D-01  8.65D-01  9.94D-01
                    CP:  1.21D+00  1.29D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.97D+00  1.40D+00  1.59D+00
 E= -2901.20000888885     Delta-E=       -0.000000137357 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20000888885     IErMin=16 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-08 BMatP= 8.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.682D-05-0.262D-04-0.172D-03-0.217D-03-0.513D-03 0.118D-02
 Coeff-Com:  0.385D-03 0.102D-02-0.383D-01 0.396D-02 0.844D-01 0.963D-03
 Coeff-Com: -0.159D+00-0.822D-01 0.418D+00 0.771D+00
 Coeff:      0.682D-05-0.262D-04-0.172D-03-0.217D-03-0.513D-03 0.118D-02
 Coeff:      0.385D-03 0.102D-02-0.383D-01 0.396D-02 0.844D-01 0.963D-03
 Coeff:     -0.159D+00-0.822D-01 0.418D+00 0.771D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.01D-07 MaxDP=9.82D-05 DE=-1.37D-07 OVMax= 1.23D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.39D-07    CP:  1.02D+00  8.61D-01  9.09D-01  8.65D-01  9.94D-01
                    CP:  1.21D+00  1.28D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.99D+00  1.43D+00  1.96D+00
                    CP:  1.32D+00
 E= -2901.20000893827     Delta-E=       -0.000000049427 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20000893827     IErMin=17 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 4.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-04-0.135D-04-0.140D-04-0.768D-04 0.514D-03 0.116D-02
 Coeff-Com:  0.123D-02-0.230D-02 0.968D-02-0.972D-03-0.342D-01 0.166D-01
 Coeff-Com:  0.794D-01-0.943D-01-0.388D+00 0.312D-01 0.138D+01
 Coeff:      0.102D-04-0.135D-04-0.140D-04-0.768D-04 0.514D-03 0.116D-02
 Coeff:      0.123D-02-0.230D-02 0.968D-02-0.972D-03-0.342D-01 0.166D-01
 Coeff:      0.794D-01-0.943D-01-0.388D+00 0.312D-01 0.138D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.25D-07 MaxDP=1.27D-04 DE=-4.94D-08 OVMax= 1.71D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.82D-07    CP:  1.02D+00  8.61D-01  9.09D-01  8.65D-01  9.95D-01
                    CP:  1.21D+00  1.28D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.00D+00  1.45D+00  2.38D+00
                    CP:  1.89D+00  1.75D+00
 E= -2901.20000898913     Delta-E=       -0.000000050855 Rises=F Damp=F
 DIIS: error= 9.77D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.20000898913     IErMin=18 ErrMin= 9.77D-06
 ErrMax= 9.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 2.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.841D-06 0.410D-05 0.926D-04 0.902D-04 0.303D-03-0.354D-03
 Coeff-Com:  0.784D-03 0.123D-02 0.218D-01-0.913D-02-0.495D-01 0.114D-01
 Coeff-Com:  0.104D+00-0.168D-01-0.361D+00-0.338D+00 0.552D+00 0.108D+01
 Coeff:      0.841D-06 0.410D-05 0.926D-04 0.902D-04 0.303D-03-0.354D-03
 Coeff:      0.784D-03 0.123D-02 0.218D-01-0.913D-02-0.495D-01 0.114D-01
 Coeff:      0.104D+00-0.168D-01-0.361D+00-0.338D+00 0.552D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.47D-07 MaxDP=8.34D-05 DE=-5.09D-08 OVMax= 1.68D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.51D-07    CP:  1.02D+00  8.61D-01  9.09D-01  8.65D-01  9.95D-01
                    CP:  1.21D+00  1.28D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.01D+00  1.46D+00  2.69D+00
                    CP:  2.31D+00  2.48D+00  1.69D+00
 E= -2901.20000902444     Delta-E=       -0.000000035312 Rises=F Damp=F
 DIIS: error= 7.95D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.20000902444     IErMin=19 ErrMin= 7.95D-06
 ErrMax= 7.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-09 BMatP= 1.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.704D-05 0.109D-04 0.225D-04 0.600D-04-0.334D-03-0.756D-03
 Coeff-Com: -0.700D-03 0.265D-02-0.502D-02-0.548D-02 0.188D-01-0.214D-02
 Coeff-Com: -0.368D-01 0.359D-01 0.185D+00-0.391D-01-0.762D+00 0.127D+00
 Coeff-Com:  0.148D+01
 Coeff:     -0.704D-05 0.109D-04 0.225D-04 0.600D-04-0.334D-03-0.756D-03
 Coeff:     -0.700D-03 0.265D-02-0.502D-02-0.548D-02 0.188D-01-0.214D-02
 Coeff:     -0.368D-01 0.359D-01 0.185D+00-0.391D-01-0.762D+00 0.127D+00
 Coeff:      0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.99D-07 MaxDP=5.25D-05 DE=-3.53D-08 OVMax= 1.93D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  1.02D+00  8.61D-01  9.09D-01  8.65D-01  9.95D-01
                    CP:  1.21D+00  1.28D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.01D+00  1.47D+00  2.87D+00
                    CP:  2.63D+00  3.00D+00  2.53D+00  2.38D+00
 E= -2901.20000905357     Delta-E=       -0.000000029127 Rises=F Damp=F
 DIIS: error= 5.78D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.20000905357     IErMin=20 ErrMin= 5.78D-06
 ErrMax= 5.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 7.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-05-0.696D-05-0.634D-04-0.769D-04-0.168D-03 0.186D-03
 Coeff-Com: -0.447D-03-0.122D-02-0.106D-01 0.588D-02 0.232D-01-0.531D-02
 Coeff-Com: -0.521D-01 0.910D-02 0.191D+00 0.217D+00-0.250D+00-0.721D+00
 Coeff-Com: -0.191D+00 0.179D+01
 Coeff:      0.223D-05-0.696D-05-0.634D-04-0.769D-04-0.168D-03 0.186D-03
 Coeff:     -0.447D-03-0.122D-02-0.106D-01 0.588D-02 0.232D-01-0.531D-02
 Coeff:     -0.521D-01 0.910D-02 0.191D+00 0.217D+00-0.250D+00-0.721D+00
 Coeff:     -0.191D+00 0.179D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.96D-07 MaxDP=5.20D-05 DE=-2.91D-08 OVMax= 2.05D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.20000907440     Delta-E=       -0.000000020827 Rises=F Damp=F
 DIIS: error= 3.39D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.20000907440     IErMin=20 ErrMin= 3.39D-06
 ErrMax= 3.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 3.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-05 0.443D-05 0.167D-04 0.490D-03 0.670D-03-0.777D-03
 Coeff-Com: -0.533D-02 0.446D-02 0.154D-01-0.123D-01-0.125D-01 0.141D-01
 Coeff-Com:  0.488D-02-0.724D-01 0.415D-02 0.392D+00-0.107D+00-0.891D+00
 Coeff-Com:  0.106D+00 0.156D+01
 Coeff:     -0.173D-05 0.443D-05 0.167D-04 0.490D-03 0.670D-03-0.777D-03
 Coeff:     -0.533D-02 0.446D-02 0.154D-01-0.123D-01-0.125D-01 0.141D-01
 Coeff:      0.488D-02-0.724D-01 0.415D-02 0.392D+00-0.107D+00-0.891D+00
 Coeff:      0.106D+00 0.156D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.39D-07 MaxDP=5.93D-05 DE=-2.08D-08 OVMax= 1.72D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.37D-07    CP:  1.00D+00
 E= -2901.20000908345     Delta-E=       -0.000000009055 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.20000908345     IErMin=20 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-10 BMatP= 1.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-05-0.640D-05 0.138D-03 0.266D-03 0.959D-04-0.102D-02
 Coeff-Com:  0.422D-03 0.294D-02-0.493D-02-0.178D-02 0.141D-01-0.287D-03
 Coeff-Com: -0.686D-01-0.718D-01 0.193D+00 0.177D+00-0.194D+00-0.541D+00
 Coeff-Com:  0.431D+00 0.106D+01
 Coeff:     -0.238D-05-0.640D-05 0.138D-03 0.266D-03 0.959D-04-0.102D-02
 Coeff:      0.422D-03 0.294D-02-0.493D-02-0.178D-02 0.141D-01-0.287D-03
 Coeff:     -0.686D-01-0.718D-01 0.193D+00 0.177D+00-0.194D+00-0.541D+00
 Coeff:      0.431D+00 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.96D-07 MaxDP=2.44D-05 DE=-9.05D-09 OVMax= 7.39D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.64D-08    CP:  1.00D+00  1.43D+00
 E= -2901.20000908475     Delta-E=       -0.000000001296 Rises=F Damp=F
 DIIS: error= 5.20D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.20000908475     IErMin=20 ErrMin= 5.20D-07
 ErrMax= 5.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-11 BMatP= 3.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-05-0.567D-04-0.584D-04 0.111D-03 0.724D-03-0.706D-03
 Coeff-Com: -0.207D-02 0.136D-02 0.193D-02 0.101D-03-0.276D-02-0.240D-02
 Coeff-Com: -0.163D-01-0.162D-01 0.522D-01 0.107D+00-0.147D+00-0.169D+00
 Coeff-Com:  0.268D+00 0.926D+00
 Coeff:     -0.104D-05-0.567D-04-0.584D-04 0.111D-03 0.724D-03-0.706D-03
 Coeff:     -0.207D-02 0.136D-02 0.193D-02 0.101D-03-0.276D-02-0.240D-02
 Coeff:     -0.163D-01-0.162D-01 0.522D-01 0.107D+00-0.147D+00-0.169D+00
 Coeff:      0.268D+00 0.926D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.71D-08 MaxDP=6.54D-06 DE=-1.30D-09 OVMax= 1.56D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.02D-08    CP:  1.00D+00  1.53D+00  1.18D+00
 E= -2901.20000908484     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 3.04D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.20000908484     IErMin=20 ErrMin= 3.04D-07
 ErrMax= 3.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 5.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.309D-04-0.354D-04 0.819D-05 0.280D-03-0.245D-03-0.716D-03
 Coeff-Com:  0.115D-02 0.451D-03-0.239D-02-0.815D-03 0.105D-01 0.611D-02
 Coeff-Com: -0.328D-01-0.144D-01 0.589D-01 0.432D-01-0.108D+00-0.973D-01
 Coeff-Com:  0.217D+00 0.919D+00
 Coeff:     -0.309D-04-0.354D-04 0.819D-05 0.280D-03-0.245D-03-0.716D-03
 Coeff:      0.115D-02 0.451D-03-0.239D-02-0.815D-03 0.105D-01 0.611D-02
 Coeff:     -0.328D-01-0.144D-01 0.589D-01 0.432D-01-0.108D+00-0.973D-01
 Coeff:      0.217D+00 0.919D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=1.30D-06 DE=-9.37D-11 OVMax= 2.81D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.28D-09    CP:  1.00D+00  1.54D+00  1.24D+00  1.10D+00
 E= -2901.20000908493     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 2.45D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.20000908493     IErMin=20 ErrMin= 2.45D-07
 ErrMax= 2.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-12 BMatP= 1.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-05-0.251D-04-0.734D-04 0.209D-05 0.300D-03 0.150D-03
 Coeff-Com: -0.345D-03-0.854D-03 0.564D-03 0.467D-02 0.472D-02-0.971D-02
 Coeff-Com: -0.155D-01 0.132D-02 0.476D-01-0.721D-02-0.948D-01-0.111D+00
 Coeff-Com:  0.355D+00 0.825D+00
 Coeff:     -0.227D-05-0.251D-04-0.734D-04 0.209D-05 0.300D-03 0.150D-03
 Coeff:     -0.345D-03-0.854D-03 0.564D-03 0.467D-02 0.472D-02-0.971D-02
 Coeff:     -0.155D-01 0.132D-02 0.476D-01-0.721D-02-0.948D-01-0.111D+00
 Coeff:      0.355D+00 0.825D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.13D-09 MaxDP=5.12D-07 DE=-8.46D-11 OVMax= 1.32D-06

 Error on total polarization charges =  0.01192
 SCF Done:  E(UBHandHLYP) =  -2901.20000908     A.U. after   25 cycles
            NFock= 25  Conv=0.51D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896915469092D+03 PE=-1.072021452348D+04 EE= 2.989399764677D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Mar  4 11:19:50 2021, MaxMem=   805306368 cpu:      7125.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38624-102.75360 -39.75908 -34.84412 -34.83048
 Alpha  occ. eigenvalues --  -34.80248 -19.78785 -19.76407 -19.74388 -19.73991
 Alpha  occ. eigenvalues --  -19.73347 -19.71153 -14.95508 -14.85932 -10.79547
 Alpha  occ. eigenvalues --  -10.76855 -10.70818 -10.67160 -10.61898 -10.60228
 Alpha  occ. eigenvalues --   -9.83035  -7.48103  -7.47772  -7.47768  -4.78875
 Alpha  occ. eigenvalues --   -3.25092  -3.22436  -3.16886  -1.32740  -1.30433
 Alpha  occ. eigenvalues --   -1.23687  -1.21787  -1.21416  -1.21223  -1.17221
 Alpha  occ. eigenvalues --   -1.08808  -0.94771  -0.90461  -0.87413  -0.82302
 Alpha  occ. eigenvalues --   -0.79884  -0.78215  -0.75600  -0.72389  -0.69638
 Alpha  occ. eigenvalues --   -0.68244  -0.67914  -0.67035  -0.65657  -0.65220
 Alpha  occ. eigenvalues --   -0.63806  -0.62175  -0.60872  -0.60468  -0.59206
 Alpha  occ. eigenvalues --   -0.58723  -0.57860  -0.57336  -0.56138  -0.55436
 Alpha  occ. eigenvalues --   -0.54877  -0.54379  -0.53388  -0.52804  -0.51113
 Alpha  occ. eigenvalues --   -0.50796  -0.50491  -0.50261  -0.48641  -0.48443
 Alpha  occ. eigenvalues --   -0.47325  -0.46823  -0.45884  -0.45502  -0.43406
 Alpha  occ. eigenvalues --   -0.42278  -0.40945  -0.39763  -0.36553  -0.34909
 Alpha  occ. eigenvalues --   -0.34901
 Alpha virt. eigenvalues --   -0.01414  -0.00537   0.00737   0.00750   0.01301
 Alpha virt. eigenvalues --    0.02201   0.02543   0.02931   0.03404   0.04075
 Alpha virt. eigenvalues --    0.04499   0.04965   0.05090   0.05585   0.06044
 Alpha virt. eigenvalues --    0.06350   0.07018   0.07470   0.07869   0.07975
 Alpha virt. eigenvalues --    0.08648   0.08759   0.08901   0.09429   0.09822
 Alpha virt. eigenvalues --    0.10675   0.10913   0.11408   0.11898   0.12268
 Alpha virt. eigenvalues --    0.12784   0.13020   0.13202   0.13295   0.13552
 Alpha virt. eigenvalues --    0.13841   0.13950   0.14279   0.14738   0.15106
 Alpha virt. eigenvalues --    0.15470   0.15651   0.16002   0.16074   0.16326
 Alpha virt. eigenvalues --    0.16474   0.16899   0.17435   0.17968   0.18221
 Alpha virt. eigenvalues --    0.18533   0.18720   0.18948   0.19463   0.19827
 Alpha virt. eigenvalues --    0.20017   0.20406   0.20518   0.21621   0.21735
 Alpha virt. eigenvalues --    0.22083   0.22152   0.22462   0.23118   0.24075
 Alpha virt. eigenvalues --    0.24439   0.24612   0.25101   0.25559   0.25835
 Alpha virt. eigenvalues --    0.26516   0.26954   0.27349   0.27523   0.27717
 Alpha virt. eigenvalues --    0.27814   0.28180   0.28733   0.29225   0.29690
 Alpha virt. eigenvalues --    0.30124   0.30595   0.31098   0.31288   0.31593
 Alpha virt. eigenvalues --    0.32256   0.32603   0.33477   0.33515   0.34179
 Alpha virt. eigenvalues --    0.34454   0.34751   0.35320   0.36012   0.36034
 Alpha virt. eigenvalues --    0.36991   0.37371   0.38276   0.38623   0.38669
 Alpha virt. eigenvalues --    0.39400   0.40043   0.40653   0.41666   0.41777
 Alpha virt. eigenvalues --    0.42291   0.42480   0.43655   0.44078   0.45095
 Alpha virt. eigenvalues --    0.45822   0.46474   0.47831   0.48049   0.48473
 Alpha virt. eigenvalues --    0.48731   0.49726   0.50005   0.51194   0.51600
 Alpha virt. eigenvalues --    0.52104   0.52859   0.53925   0.55494   0.56347
 Alpha virt. eigenvalues --    0.56634   0.57368   0.57651   0.58213   0.59272
 Alpha virt. eigenvalues --    0.60241   0.60930   0.61752   0.62363   0.62458
 Alpha virt. eigenvalues --    0.63180   0.64957   0.66051   0.66733   0.67336
 Alpha virt. eigenvalues --    0.68247   0.68712   0.69097   0.69563   0.70199
 Alpha virt. eigenvalues --    0.71492   0.71630   0.73052   0.73165   0.73705
 Alpha virt. eigenvalues --    0.74444   0.75000   0.76036   0.76417   0.77455
 Alpha virt. eigenvalues --    0.78580   0.79243   0.79637   0.81803   0.82111
 Alpha virt. eigenvalues --    0.83586   0.84365   0.85425   0.87008   0.87253
 Alpha virt. eigenvalues --    0.88805   0.92134   0.94086   0.94692   0.95885
 Alpha virt. eigenvalues --    0.99069   1.00250   1.01363   1.01464   1.02658
 Alpha virt. eigenvalues --    1.03534   1.04627   1.05293   1.06649   1.09676
 Alpha virt. eigenvalues --    1.10584   1.12462   1.13355   1.13957   1.14721
 Alpha virt. eigenvalues --    1.15798   1.16234   1.16883   1.17867   1.18570
 Alpha virt. eigenvalues --    1.20663   1.21182   1.22876   1.23644   1.23713
 Alpha virt. eigenvalues --    1.25581   1.25967   1.27235   1.27378   1.29331
 Alpha virt. eigenvalues --    1.30232   1.31200   1.32173   1.33487   1.35244
 Alpha virt. eigenvalues --    1.36690   1.38185   1.40255   1.40732   1.41874
 Alpha virt. eigenvalues --    1.43331   1.45802   1.46631   1.48200   1.49135
 Alpha virt. eigenvalues --    1.49607   1.51247   1.52598   1.53406   1.55062
 Alpha virt. eigenvalues --    1.55240   1.56163   1.56658   1.56784   1.59007
 Alpha virt. eigenvalues --    1.61106   1.62563   1.63032   1.63767   1.65315
 Alpha virt. eigenvalues --    1.67360   1.68473   1.69310   1.70096   1.71095
 Alpha virt. eigenvalues --    1.71668   1.72564   1.73181   1.73860   1.74748
 Alpha virt. eigenvalues --    1.76443   1.76932   1.77953   1.79231   1.81498
 Alpha virt. eigenvalues --    1.82143   1.82661   1.83206   1.84474   1.85525
 Alpha virt. eigenvalues --    1.86238   1.87891   1.88363   1.88987   1.90279
 Alpha virt. eigenvalues --    1.91160   1.92618   1.94216   1.95580   1.96619
 Alpha virt. eigenvalues --    1.97523   1.99273   2.00673   2.02863   2.03053
 Alpha virt. eigenvalues --    2.05708   2.06220   2.06992   2.08354   2.10035
 Alpha virt. eigenvalues --    2.11245   2.13758   2.15557   2.17014   2.18007
 Alpha virt. eigenvalues --    2.19671   2.20344   2.21046   2.21526   2.22107
 Alpha virt. eigenvalues --    2.23685   2.25493   2.27040   2.28735   2.30561
 Alpha virt. eigenvalues --    2.32389   2.35147   2.37595   2.38213   2.38870
 Alpha virt. eigenvalues --    2.40267   2.42061   2.45272   2.47441   2.50351
 Alpha virt. eigenvalues --    2.51567   2.53026   2.58155   2.58836   2.59361
 Alpha virt. eigenvalues --    2.59968   2.61362   2.62244   2.64122   2.65266
 Alpha virt. eigenvalues --    2.65478   2.66670   2.68049   2.68849   2.69743
 Alpha virt. eigenvalues --    2.70676   2.72491   2.73175   2.75483   2.76293
 Alpha virt. eigenvalues --    2.77259   2.78997   2.79169   2.79688   2.80747
 Alpha virt. eigenvalues --    2.81411   2.82914   2.85920   2.87179   2.88106
 Alpha virt. eigenvalues --    2.90948   2.93154   2.96042   2.96675   2.98572
 Alpha virt. eigenvalues --    3.00721   3.01266   3.03339   3.04871   3.05453
 Alpha virt. eigenvalues --    3.06172   3.10165   3.10892   3.12386   3.14021
 Alpha virt. eigenvalues --    3.14841   3.17189   3.18447   3.20232   3.22210
 Alpha virt. eigenvalues --    3.23176   3.24011   3.25889   3.26739   3.27300
 Alpha virt. eigenvalues --    3.29965   3.32196   3.36149   3.40022   3.41486
 Alpha virt. eigenvalues --    3.42855   3.43562   3.44330   3.46797   3.48875
 Alpha virt. eigenvalues --    3.51016   3.66680   3.67181   3.67969   3.69948
 Alpha virt. eigenvalues --    3.81719   3.82350   3.82880   3.86299   3.93239
 Alpha virt. eigenvalues --    3.94420   3.94681   3.95056   3.95846   4.00014
 Alpha virt. eigenvalues --    4.02516   4.03523   4.03635   4.05375   4.06775
 Alpha virt. eigenvalues --    4.08802   4.09784   4.12652   4.15076   4.15847
 Alpha virt. eigenvalues --    4.16953   4.19821   4.24298   4.28241   4.36775
 Alpha virt. eigenvalues --    4.37959   4.49902   4.80870   4.82733   4.87640
 Alpha virt. eigenvalues --    4.93543   4.98613   5.15452   5.17344   5.24896
 Alpha virt. eigenvalues --    5.25281   5.27607   5.29472   5.46163   5.48641
 Alpha virt. eigenvalues --    5.57857   5.59893   5.65765   5.68968   5.83234
 Alpha virt. eigenvalues --    5.84121   5.84615   5.87059   6.09989   6.13117
 Alpha virt. eigenvalues --    7.62540   7.62711   7.65613   7.74831   7.80113
 Alpha virt. eigenvalues --   10.08486  10.12915  10.18184  10.30108  24.17258
 Alpha virt. eigenvalues --   24.21010  24.24533  24.25630  24.37262  24.38731
 Alpha virt. eigenvalues --   26.34011  26.37153  26.83630  32.91604  36.02198
 Alpha virt. eigenvalues --   36.10527  43.71906  43.75798  43.84789  50.45288
 Alpha virt. eigenvalues --   50.47791  50.51314  50.54038  50.59940  50.62400
 Alpha virt. eigenvalues --  185.45362 217.13683 982.24235
  Beta  occ. eigenvalues -- -325.38619-102.75299 -39.72930 -34.80421 -34.79974
  Beta  occ. eigenvalues --  -34.79415 -19.78786 -19.76407 -19.74225 -19.73826
  Beta  occ. eigenvalues --  -19.73347 -19.71145 -14.95508 -14.85723 -10.79548
  Beta  occ. eigenvalues --  -10.76852 -10.70818 -10.67166 -10.61898 -10.60221
  Beta  occ. eigenvalues --   -9.82975  -7.47896  -7.47738  -7.47733  -4.72236
  Beta  occ. eigenvalues --   -3.14705  -3.13937  -3.13296  -1.32740  -1.30428
  Beta  occ. eigenvalues --   -1.23686  -1.21497  -1.21208  -1.21038  -1.17221
  Beta  occ. eigenvalues --   -1.08476  -0.94771  -0.90347  -0.86903  -0.82301
  Beta  occ. eigenvalues --   -0.79863  -0.78215  -0.75576  -0.72386  -0.69636
  Beta  occ. eigenvalues --   -0.68124  -0.67791  -0.66818  -0.65622  -0.63793
  Beta  occ. eigenvalues --   -0.62031  -0.60648  -0.60465  -0.59028  -0.57986
  Beta  occ. eigenvalues --   -0.57822  -0.57029  -0.55082  -0.54472  -0.53485
  Beta  occ. eigenvalues --   -0.52803  -0.52209  -0.51752  -0.50924  -0.50826
  Beta  occ. eigenvalues --   -0.50379  -0.50099  -0.48501  -0.48368  -0.47005
  Beta  occ. eigenvalues --   -0.46149  -0.45814  -0.45283  -0.43698  -0.43139
  Beta  occ. eigenvalues --   -0.41457  -0.39405  -0.38330  -0.34731  -0.34720
  Beta virt. eigenvalues --   -0.04474  -0.01334  -0.00523   0.00747   0.00754
  Beta virt. eigenvalues --    0.01321   0.02228   0.02556   0.02938   0.03414
  Beta virt. eigenvalues --    0.04149   0.04523   0.04998   0.05099   0.05606
  Beta virt. eigenvalues --    0.06049   0.06354   0.07032   0.07511   0.07875
  Beta virt. eigenvalues --    0.08025   0.08652   0.08769   0.08914   0.09451
  Beta virt. eigenvalues --    0.09831   0.10693   0.10941   0.11417   0.11909
  Beta virt. eigenvalues --    0.12284   0.12807   0.13045   0.13250   0.13322
  Beta virt. eigenvalues --    0.13556   0.13868   0.13993   0.14331   0.14772
  Beta virt. eigenvalues --    0.15133   0.15542   0.15665   0.16021   0.16109
  Beta virt. eigenvalues --    0.16417   0.16488   0.16906   0.17479   0.17999
  Beta virt. eigenvalues --    0.18255   0.18579   0.18736   0.18954   0.19512
  Beta virt. eigenvalues --    0.19854   0.20026   0.20415   0.20548   0.21644
  Beta virt. eigenvalues --    0.21769   0.22120   0.22175   0.22495   0.23148
  Beta virt. eigenvalues --    0.24101   0.24458   0.24653   0.25116   0.25592
  Beta virt. eigenvalues --    0.25867   0.26560   0.27011   0.27390   0.27548
  Beta virt. eigenvalues --    0.27753   0.27836   0.28212   0.28751   0.29262
  Beta virt. eigenvalues --    0.29741   0.30140   0.30632   0.31148   0.31300
  Beta virt. eigenvalues --    0.31638   0.32277   0.32661   0.33511   0.33550
  Beta virt. eigenvalues --    0.34199   0.34497   0.34779   0.35404   0.36029
  Beta virt. eigenvalues --    0.36115   0.37082   0.37423   0.38481   0.38650
  Beta virt. eigenvalues --    0.38704   0.39522   0.40114   0.40704   0.41690
  Beta virt. eigenvalues --    0.41814   0.42327   0.42499   0.43694   0.44117
  Beta virt. eigenvalues --    0.45148   0.45866   0.46516   0.47888   0.48114
  Beta virt. eigenvalues --    0.48513   0.48801   0.49784   0.50110   0.51294
  Beta virt. eigenvalues --    0.51635   0.52162   0.53037   0.54009   0.55554
  Beta virt. eigenvalues --    0.56415   0.56698   0.57410   0.57680   0.58261
  Beta virt. eigenvalues --    0.59304   0.60299   0.60953   0.61802   0.62382
  Beta virt. eigenvalues --    0.62485   0.63211   0.64980   0.66067   0.66764
  Beta virt. eigenvalues --    0.67363   0.68270   0.68736   0.69138   0.69589
  Beta virt. eigenvalues --    0.70220   0.71529   0.71646   0.73078   0.73181
  Beta virt. eigenvalues --    0.73740   0.74487   0.75121   0.76053   0.76446
  Beta virt. eigenvalues --    0.77492   0.78655   0.79307   0.79665   0.81832
  Beta virt. eigenvalues --    0.82181   0.83635   0.84436   0.85499   0.87048
  Beta virt. eigenvalues --    0.87297   0.89350   0.92549   0.94560   0.94772
  Beta virt. eigenvalues --    0.96073   0.99163   1.00287   1.01447   1.01548
  Beta virt. eigenvalues --    1.02775   1.03627   1.04674   1.05406   1.06847
  Beta virt. eigenvalues --    1.09766   1.10642   1.12508   1.13488   1.14212
  Beta virt. eigenvalues --    1.14864   1.15859   1.16313   1.17030   1.17942
  Beta virt. eigenvalues --    1.18753   1.20714   1.21222   1.22894   1.23706
  Beta virt. eigenvalues --    1.23768   1.25666   1.26025   1.27291   1.27436
  Beta virt. eigenvalues --    1.29450   1.30325   1.31286   1.32278   1.33570
  Beta virt. eigenvalues --    1.35346   1.36729   1.38337   1.40373   1.40789
  Beta virt. eigenvalues --    1.41934   1.43514   1.45842   1.46715   1.48240
  Beta virt. eigenvalues --    1.49154   1.49620   1.51297   1.52606   1.53444
  Beta virt. eigenvalues --    1.55075   1.55255   1.56184   1.56683   1.56806
  Beta virt. eigenvalues --    1.59049   1.61301   1.62604   1.63117   1.63968
  Beta virt. eigenvalues --    1.65544   1.67418   1.68496   1.69351   1.70141
  Beta virt. eigenvalues --    1.71210   1.71726   1.72626   1.73437   1.73967
  Beta virt. eigenvalues --    1.74882   1.76529   1.77258   1.78343   1.79281
  Beta virt. eigenvalues --    1.81665   1.82241   1.82700   1.83279   1.84575
  Beta virt. eigenvalues --    1.85537   1.86490   1.88044   1.88458   1.89038
  Beta virt. eigenvalues --    1.90617   1.91204   1.92670   1.94358   1.95832
  Beta virt. eigenvalues --    1.96717   1.97563   1.99460   2.01065   2.03120
  Beta virt. eigenvalues --    2.03201   2.05984   2.06409   2.07372   2.08471
  Beta virt. eigenvalues --    2.10111   2.11284   2.13854   2.15642   2.17504
  Beta virt. eigenvalues --    2.18195   2.19769   2.20426   2.21254   2.21932
  Beta virt. eigenvalues --    2.22230   2.24158   2.26090   2.27423   2.29214
  Beta virt. eigenvalues --    2.31149   2.33164   2.35560   2.38056   2.38512
  Beta virt. eigenvalues --    2.39460   2.40379   2.42757   2.45557   2.47537
  Beta virt. eigenvalues --    2.50382   2.51707   2.53351   2.58257   2.58892
  Beta virt. eigenvalues --    2.59366   2.59996   2.61395   2.62648   2.64193
  Beta virt. eigenvalues --    2.65289   2.65522   2.66742   2.68092   2.68876
  Beta virt. eigenvalues --    2.69827   2.70734   2.72538   2.73274   2.75491
  Beta virt. eigenvalues --    2.76591   2.77285   2.79038   2.79220   2.79707
  Beta virt. eigenvalues --    2.80774   2.81527   2.82924   2.86000   2.87339
  Beta virt. eigenvalues --    2.88206   2.90971   2.93168   2.96053   2.96739
  Beta virt. eigenvalues --    2.98679   3.00746   3.01297   3.03372   3.04885
  Beta virt. eigenvalues --    3.05485   3.06189   3.10174   3.10896   3.12435
  Beta virt. eigenvalues --    3.14108   3.14967   3.17254   3.18450   3.20321
  Beta virt. eigenvalues --    3.22636   3.23344   3.24072   3.25993   3.26926
  Beta virt. eigenvalues --    3.27463   3.30123   3.32197   3.36221   3.40046
  Beta virt. eigenvalues --    3.41560   3.42944   3.43704   3.44423   3.46860
  Beta virt. eigenvalues --    3.48880   3.51043   3.66692   3.67194   3.67982
  Beta virt. eigenvalues --    3.70064   3.81771   3.82649   3.83090   3.86613
  Beta virt. eigenvalues --    3.93405   3.94491   3.94850   3.95847   3.95922
  Beta virt. eigenvalues --    4.00312   4.03909   4.05023   4.05527   4.06337
  Beta virt. eigenvalues --    4.08554   4.10329   4.11227   4.15502   4.15877
  Beta virt. eigenvalues --    4.16623   4.17839   4.21271   4.25306   4.29628
  Beta virt. eigenvalues --    4.37033   4.38004   4.50229   4.80870   4.82734
  Beta virt. eigenvalues --    4.87763   4.93545   4.98718   5.15455   5.17345
  Beta virt. eigenvalues --    5.25053   5.25424   5.27726   5.29584   5.46193
  Beta virt. eigenvalues --    5.48667   5.57862   5.59988   5.66002   5.69142
  Beta virt. eigenvalues --    5.83256   5.84210   5.84637   5.87142   6.09994
  Beta virt. eigenvalues --    6.13134   7.63792   7.64711   7.67607   7.82295
  Beta virt. eigenvalues --    7.85917  10.08596  10.16886  10.21775  10.31675
  Beta virt. eigenvalues --   24.17258  24.21006  24.24532  24.25631  24.37262
  Beta virt. eigenvalues --   24.38737  26.34041  26.37184  26.83775  32.94501
  Beta virt. eigenvalues --   36.02198  36.10704  43.74934  43.78542  43.86024
  Beta virt. eigenvalues --   50.45291  50.47798  50.51443  50.54167  50.59946
  Beta virt. eigenvalues --   50.62406 185.46384 217.13728 982.24428
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.809841  -0.614242   0.397581   0.417246   0.303785  -0.056558
     2  C   -0.614242  11.804391   0.021959  -0.059188   0.188189   0.534473
     3  H    0.397581   0.021959   0.504088  -0.019791  -0.038110  -0.008783
     4  H    0.417246  -0.059188  -0.019791   0.506775  -0.042206  -0.009641
     5  H    0.303785   0.188189  -0.038110  -0.042206   0.502530   0.009911
     6  H   -0.056558   0.534473  -0.008783  -0.009641   0.009911   0.382016
     7  C    0.000902  -0.005852  -0.000019   0.000069  -0.000460  -0.000030
     8  C    0.003843   0.018875   0.000419  -0.000282  -0.000205  -0.000478
     9  H   -0.000033   0.000192  -0.000003   0.000012  -0.000011  -0.000010
    10  H    0.000022  -0.000255  -0.000003   0.000002   0.000013   0.000008
    11  H    0.000268   0.001180   0.000046  -0.000044  -0.000038   0.000016
    12  C   -0.001557   0.003765   0.000027  -0.000099   0.000104   0.000023
    13  N    0.001555  -0.000611   0.000248  -0.000712  -0.001824   0.000061
    14  H    0.000017  -0.001829  -0.000024   0.000012   0.000174  -0.000005
    15  O    0.000002  -0.000059   0.000000   0.000000  -0.000003  -0.000001
    16  H    0.000005   0.000086   0.000002  -0.000001  -0.000010  -0.000003
    17  O   -0.000015  -0.000846   0.000002  -0.000006  -0.000016   0.000009
    18  Cu  -0.025636  -0.244113  -0.006581   0.001352   0.011657  -0.006334
    19  Cl   0.003114  -0.020609   0.000349  -0.000174  -0.000004   0.005796
    20  O    0.001040   0.003389   0.000109  -0.000030  -0.000155   0.000158
    21  O   -0.001751   0.015452   0.000062   0.000118  -0.000102   0.000325
    22  H   -0.000333   0.012460   0.000121  -0.000102  -0.000086   0.000546
    23  H    0.000568   0.008162   0.000238  -0.000433  -0.000343   0.000087
    24  H   -0.003259  -0.014887  -0.000410   0.001020  -0.001382  -0.000753
    25  H    0.001856  -0.039486  -0.000159   0.001414  -0.000906  -0.000968
    26  H    0.000931  -0.001973   0.000075  -0.000028  -0.000171  -0.000322
    27  H    0.000191   0.017898   0.000171  -0.000124   0.000015   0.000164
    28  N   -0.040856  -0.379332  -0.019849   0.030215  -0.035436  -0.032314
    29  C    0.222429  -4.463288  -0.042618  -0.013634  -0.116471  -0.139038
    30  O    0.016199  -0.341878  -0.007735  -0.000176   0.010853   0.007368
    31  O    0.050530   0.021024   0.000483   0.005382  -0.004180  -0.003849
    32  H   -0.002310  -0.023184   0.003827   0.001473  -0.003197  -0.006486
    33  H    0.005641  -0.031501  -0.005086   0.001480   0.002570  -0.000605
    34  H    0.017181   0.020606   0.002528  -0.001894  -0.005453  -0.001685
    35  H    0.004720  -0.055963   0.004378  -0.001518  -0.000611  -0.007032
               7          8          9         10         11         12
     1  C    0.000902   0.003843  -0.000033   0.000022   0.000268  -0.001557
     2  C   -0.005852   0.018875   0.000192  -0.000255   0.001180   0.003765
     3  H   -0.000019   0.000419  -0.000003  -0.000003   0.000046   0.000027
     4  H    0.000069  -0.000282   0.000012   0.000002  -0.000044  -0.000099
     5  H   -0.000460  -0.000205  -0.000011   0.000013  -0.000038   0.000104
     6  H   -0.000030  -0.000478  -0.000010   0.000008   0.000016   0.000023
     7  C    6.218977  -0.574511   0.296783   0.454180   0.401970  -0.178645
     8  C   -0.574511   8.439368   0.091581  -0.145327  -0.037635  -1.021429
     9  H    0.296783   0.091581   0.508801  -0.026951  -0.038738  -0.044833
    10  H    0.454180  -0.145327  -0.026951   0.537810  -0.032591   0.028853
    11  H    0.401970  -0.037635  -0.038738  -0.032591   0.528200   0.006181
    12  C   -0.178645  -1.021429  -0.044833   0.028853   0.006181   6.474229
    13  N   -0.074366  -0.434715  -0.000929   0.034886  -0.028621   0.156032
    14  H   -0.007412   0.468644   0.002663  -0.010682  -0.002859  -0.093327
    15  O    0.006029  -0.010745  -0.002464   0.001595  -0.001124   0.215254
    16  H    0.010300   0.007737  -0.005438   0.001616   0.005421   0.000915
    17  O    0.026285  -0.040657   0.001631  -0.001891  -0.001970   0.317976
    18  Cu   0.028953  -0.743359   0.004017   0.003539   0.010194  -0.107728
    19  Cl   0.009876  -0.076277  -0.000255  -0.000017   0.001441   0.044773
    20  O   -0.006829   0.044589  -0.000699   0.000049  -0.000055   0.012877
    21  O   -0.006653   0.083772  -0.000469  -0.000191   0.000412  -0.010934
    22  H   -0.001488   0.001491   0.000201  -0.000071   0.000184   0.000652
    23  H   -0.005173   0.020537  -0.003629  -0.003101   0.002691   0.020031
    24  H    0.009161  -0.037773   0.006275  -0.003991  -0.005784  -0.011683
    25  H    0.001399  -0.007749  -0.000089   0.000139  -0.000084   0.005152
    26  H    0.003720   0.006663  -0.000002  -0.000288   0.000198   0.002159
    27  H    0.000271   0.021568   0.000133  -0.000057   0.000227  -0.007007
    28  N    0.000514   0.001398  -0.000004   0.000026  -0.000128  -0.002146
    29  C    0.009265   0.027583   0.000256  -0.000097   0.000647  -0.015117
    30  O   -0.000914   0.017283   0.000248   0.000014  -0.000656  -0.009001
    31  O    0.000005   0.004277  -0.000022   0.000006   0.000079  -0.000319
    32  H    0.000056   0.001889   0.000007  -0.000016   0.000074   0.000069
    33  H    0.000023  -0.000145   0.000002   0.000002  -0.000013  -0.000168
    34  H    0.000132   0.000260  -0.000017  -0.000012   0.000117   0.000324
    35  H    0.000082   0.001455   0.000000  -0.000008   0.000027   0.000143
              13         14         15         16         17         18
     1  C    0.001555   0.000017   0.000002   0.000005  -0.000015  -0.025636
     2  C   -0.000611  -0.001829  -0.000059   0.000086  -0.000846  -0.244113
     3  H    0.000248  -0.000024   0.000000   0.000002   0.000002  -0.006581
     4  H   -0.000712   0.000012   0.000000  -0.000001  -0.000006   0.001352
     5  H   -0.001824   0.000174  -0.000003  -0.000010  -0.000016   0.011657
     6  H    0.000061  -0.000005  -0.000001  -0.000003   0.000009  -0.006334
     7  C   -0.074366  -0.007412   0.006029   0.010300   0.026285   0.028953
     8  C   -0.434715   0.468644  -0.010745   0.007737  -0.040657  -0.743359
     9  H   -0.000929   0.002663  -0.002464  -0.005438   0.001631   0.004017
    10  H    0.034886  -0.010682   0.001595   0.001616  -0.001891   0.003539
    11  H   -0.028621  -0.002859  -0.001124   0.005421  -0.001970   0.010194
    12  C    0.156032  -0.093327   0.215254   0.000915   0.317976  -0.107728
    13  N    7.153018  -0.069438  -0.005638   0.007052   0.017231  -0.444572
    14  H   -0.069438   0.402551  -0.006200  -0.008370  -0.005285   0.025989
    15  O   -0.005638  -0.006200   7.798714   0.236472  -0.078669   0.000796
    16  H    0.007052  -0.008370   0.236472   0.440039   0.004806  -0.016069
    17  O    0.017231  -0.005285  -0.078669   0.004806   7.981232   0.132562
    18  Cu  -0.444572   0.025989   0.000796  -0.016069   0.132562  30.740385
    19  Cl  -0.077740   0.000644   0.000281   0.000776  -0.030723  -0.484878
    20  O   -0.038842   0.003050  -0.001161  -0.000116  -0.009250   0.081535
    21  O   -0.032471   0.000378  -0.000051   0.000313  -0.010058   0.057258
    22  H    0.001577  -0.000162  -0.000119   0.000120  -0.004015  -0.020539
    23  H    0.347201   0.002812  -0.004226   0.002556  -0.010157  -0.066493
    24  H    0.359535  -0.001218   0.001706   0.000027   0.001679   0.045560
    25  H   -0.000691  -0.000076   0.000216  -0.000075   0.001306  -0.003194
    26  H    0.002816   0.000125   0.000396   0.000460  -0.005125  -0.017490
    27  H    0.022420  -0.003074   0.000001   0.000184   0.002717  -0.066850
    28  N   -0.000443   0.000341   0.000006  -0.000010  -0.000047  -0.010590
    29  C   -0.001011  -0.000039   0.000024   0.000076   0.000802  -0.135885
    30  O   -0.006089   0.000972   0.000147   0.000021   0.004058   0.111523
    31  O    0.001533   0.000023  -0.000003   0.000012   0.000216   0.022494
    32  H    0.001269  -0.000051  -0.000002   0.000012  -0.000049  -0.017479
    33  H   -0.000035   0.000006   0.000001  -0.000002  -0.000013   0.001480
    34  H    0.000221   0.000065  -0.000006   0.000010   0.000001  -0.003652
    35  H   -0.001261   0.000249   0.000001   0.000011   0.000048  -0.006080
              19         20         21         22         23         24
     1  C    0.003114   0.001040  -0.001751  -0.000333   0.000568  -0.003259
     2  C   -0.020609   0.003389   0.015452   0.012460   0.008162  -0.014887
     3  H    0.000349   0.000109   0.000062   0.000121   0.000238  -0.000410
     4  H   -0.000174  -0.000030   0.000118  -0.000102  -0.000433   0.001020
     5  H   -0.000004  -0.000155  -0.000102  -0.000086  -0.000343  -0.001382
     6  H    0.005796   0.000158   0.000325   0.000546   0.000087  -0.000753
     7  C    0.009876  -0.006829  -0.006653  -0.001488  -0.005173   0.009161
     8  C   -0.076277   0.044589   0.083772   0.001491   0.020537  -0.037773
     9  H   -0.000255  -0.000699  -0.000469   0.000201  -0.003629   0.006275
    10  H   -0.000017   0.000049  -0.000191  -0.000071  -0.003101  -0.003991
    11  H    0.001441  -0.000055   0.000412   0.000184   0.002691  -0.005784
    12  C    0.044773   0.012877  -0.010934   0.000652   0.020031  -0.011683
    13  N   -0.077740  -0.038842  -0.032471   0.001577   0.347201   0.359535
    14  H    0.000644   0.003050   0.000378  -0.000162   0.002812  -0.001218
    15  O    0.000281  -0.001161  -0.000051  -0.000119  -0.004226   0.001706
    16  H    0.000776  -0.000116   0.000313   0.000120   0.002556   0.000027
    17  O   -0.030723  -0.009250  -0.010058  -0.004015  -0.010157   0.001679
    18  Cu  -0.484878   0.081535   0.057258  -0.020539  -0.066493   0.045560
    19  Cl  18.241425  -0.019157  -0.054510   0.039211   0.001179  -0.012645
    20  O   -0.019157   7.676716   0.012719   0.001219   0.002500  -0.000955
    21  O   -0.054510   0.012719   7.732362   0.302706   0.000624  -0.001590
    22  H    0.039211   0.001219   0.302706   0.364745  -0.000012  -0.000407
    23  H    0.001179   0.002500   0.000624  -0.000012   0.368553  -0.021441
    24  H   -0.012645  -0.000955  -0.001590  -0.000407  -0.021441   0.375674
    25  H    0.003777   0.000647   0.322396  -0.022646  -0.003793   0.001001
    26  H    0.024843   0.325560   0.001722  -0.000656   0.001248   0.001350
    27  H    0.003312   0.337707   0.001222   0.000457   0.001116  -0.004958
    28  N    0.000236   0.000308  -0.000339  -0.000313  -0.000804   0.002009
    29  C    0.136802   0.018643   0.014168   0.003102   0.000506   0.001083
    30  O   -0.027461  -0.032548  -0.024784  -0.000954  -0.005203   0.007581
    31  O   -0.000677   0.000247   0.006665  -0.000873  -0.001540  -0.004282
    32  H    0.001644   0.000500  -0.003408   0.000227   0.001307   0.000160
    33  H   -0.000399  -0.000012  -0.000042  -0.000043  -0.000098   0.000148
    34  H    0.000221   0.000097   0.000134   0.000002   0.000456  -0.001388
    35  H    0.005251   0.000164   0.000135  -0.000052   0.000133  -0.000475
              25         26         27         28         29         30
     1  C    0.001856   0.000931   0.000191  -0.040856   0.222429   0.016199
     2  C   -0.039486  -0.001973   0.017898  -0.379332  -4.463288  -0.341878
     3  H   -0.000159   0.000075   0.000171  -0.019849  -0.042618  -0.007735
     4  H    0.001414  -0.000028  -0.000124   0.030215  -0.013634  -0.000176
     5  H   -0.000906  -0.000171   0.000015  -0.035436  -0.116471   0.010853
     6  H   -0.000968  -0.000322   0.000164  -0.032314  -0.139038   0.007368
     7  C    0.001399   0.003720   0.000271   0.000514   0.009265  -0.000914
     8  C   -0.007749   0.006663   0.021568   0.001398   0.027583   0.017283
     9  H   -0.000089  -0.000002   0.000133  -0.000004   0.000256   0.000248
    10  H    0.000139  -0.000288  -0.000057   0.000026  -0.000097   0.000014
    11  H   -0.000084   0.000198   0.000227  -0.000128   0.000647  -0.000656
    12  C    0.005152   0.002159  -0.007007  -0.002146  -0.015117  -0.009001
    13  N   -0.000691   0.002816   0.022420  -0.000443  -0.001011  -0.006089
    14  H   -0.000076   0.000125  -0.003074   0.000341  -0.000039   0.000972
    15  O    0.000216   0.000396   0.000001   0.000006   0.000024   0.000147
    16  H   -0.000075   0.000460   0.000184  -0.000010   0.000076   0.000021
    17  O    0.001306  -0.005125   0.002717  -0.000047   0.000802   0.004058
    18  Cu  -0.003194  -0.017490  -0.066850  -0.010590  -0.135885   0.111523
    19  Cl   0.003777   0.024843   0.003312   0.000236   0.136802  -0.027461
    20  O    0.000647   0.325560   0.337707   0.000308   0.018643  -0.032548
    21  O    0.322396   0.001722   0.001222  -0.000339   0.014168  -0.024784
    22  H   -0.022646  -0.000656   0.000457  -0.000313   0.003102  -0.000954
    23  H   -0.003793   0.001248   0.001116  -0.000804   0.000506  -0.005203
    24  H    0.001001   0.001350  -0.004958   0.002009   0.001083   0.007581
    25  H    0.328882   0.000343  -0.000906   0.002549   0.022891   0.001060
    26  H    0.000343   0.364542  -0.030598   0.000006   0.005872  -0.000677
    27  H   -0.000906  -0.030598   0.371656  -0.003521  -0.007774  -0.000167
    28  N    0.002549   0.000006  -0.003521   6.444059   0.203533   0.000452
    29  C    0.022891   0.005872  -0.007774   0.203533   9.558136   0.395125
    30  O    0.001060  -0.000677  -0.000167   0.000452   0.395125   8.141130
    31  O   -0.001039   0.000487  -0.000172   0.014721   0.101441  -0.099271
    32  H    0.000733   0.000308   0.000230  -0.003354   0.082005   0.006408
    33  H   -0.000029  -0.000086   0.000204   0.334482   0.017929   0.006674
    34  H    0.000070   0.000577  -0.000811   0.326537   0.002116  -0.007204
    35  H    0.000670   0.001584  -0.002146   0.314016   0.072343  -0.007706
              31         32         33         34         35
     1  C    0.050530  -0.002310   0.005641   0.017181   0.004720
     2  C    0.021024  -0.023184  -0.031501   0.020606  -0.055963
     3  H    0.000483   0.003827  -0.005086   0.002528   0.004378
     4  H    0.005382   0.001473   0.001480  -0.001894  -0.001518
     5  H   -0.004180  -0.003197   0.002570  -0.005453  -0.000611
     6  H   -0.003849  -0.006486  -0.000605  -0.001685  -0.007032
     7  C    0.000005   0.000056   0.000023   0.000132   0.000082
     8  C    0.004277   0.001889  -0.000145   0.000260   0.001455
     9  H   -0.000022   0.000007   0.000002  -0.000017   0.000000
    10  H    0.000006  -0.000016   0.000002  -0.000012  -0.000008
    11  H    0.000079   0.000074  -0.000013   0.000117   0.000027
    12  C   -0.000319   0.000069  -0.000168   0.000324   0.000143
    13  N    0.001533   0.001269  -0.000035   0.000221  -0.001261
    14  H    0.000023  -0.000051   0.000006   0.000065   0.000249
    15  O   -0.000003  -0.000002   0.000001  -0.000006   0.000001
    16  H    0.000012   0.000012  -0.000002   0.000010   0.000011
    17  O    0.000216  -0.000049  -0.000013   0.000001   0.000048
    18  Cu   0.022494  -0.017479   0.001480  -0.003652  -0.006080
    19  Cl  -0.000677   0.001644  -0.000399   0.000221   0.005251
    20  O    0.000247   0.000500  -0.000012   0.000097   0.000164
    21  O    0.006665  -0.003408  -0.000042   0.000134   0.000135
    22  H   -0.000873   0.000227  -0.000043   0.000002  -0.000052
    23  H   -0.001540   0.001307  -0.000098   0.000456   0.000133
    24  H   -0.004282   0.000160   0.000148  -0.001388  -0.000475
    25  H   -0.001039   0.000733  -0.000029   0.000070   0.000670
    26  H    0.000487   0.000308  -0.000086   0.000577   0.001584
    27  H   -0.000172   0.000230   0.000204  -0.000811  -0.002146
    28  N    0.014721  -0.003354   0.334482   0.326537   0.314016
    29  C    0.101441   0.082005   0.017929   0.002116   0.072343
    30  O   -0.099271   0.006408   0.006674  -0.007204  -0.007706
    31  O    7.885970   0.193448   0.003060  -0.002119  -0.001540
    32  H    0.193448   0.433174  -0.001715   0.001156   0.002641
    33  H    0.003060  -0.001715   0.308945  -0.013623  -0.015155
    34  H   -0.002119   0.001156  -0.013623   0.305840  -0.011013
    35  H   -0.001540   0.002641  -0.015155  -0.011013   0.345914
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.000871  -0.000311   0.000331  -0.000045  -0.000175   0.000191
     2  C   -0.000311  -0.025632  -0.001774   0.000592   0.000924  -0.001138
     3  H    0.000331  -0.001774  -0.000377   0.000084   0.000146  -0.000163
     4  H   -0.000045   0.000592   0.000084  -0.000097  -0.000069   0.000049
     5  H   -0.000175   0.000924   0.000146  -0.000069  -0.000076   0.000101
     6  H    0.000191  -0.001138  -0.000163   0.000049   0.000101  -0.000201
     7  C   -0.000001   0.000063   0.000002  -0.000002   0.000014   0.000005
     8  C    0.000029  -0.000457  -0.000006   0.000027  -0.000051  -0.000041
     9  H   -0.000001  -0.000010   0.000000   0.000000   0.000000   0.000000
    10  H    0.000002   0.000009   0.000000   0.000000  -0.000001   0.000000
    11  H   -0.000012  -0.000040  -0.000002   0.000000   0.000008   0.000000
    12  C    0.000036   0.000522   0.000008  -0.000008  -0.000004   0.000018
    13  N    0.000353   0.003364   0.000060   0.000012  -0.000032   0.000041
    14  H   -0.000004  -0.000017   0.000000  -0.000001   0.000000   0.000001
    15  O    0.000000  -0.000002   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  O    0.000001  -0.000014   0.000000   0.000000   0.000000  -0.000002
    18  Cu   0.000198   0.003505   0.000165  -0.000084  -0.000119   0.000336
    19  Cl  -0.000099  -0.000105  -0.000007  -0.000036   0.000065   0.000139
    20  O   -0.000050  -0.000879  -0.000016   0.000006  -0.000007  -0.000054
    21  O   -0.000137  -0.001148  -0.000022   0.000029  -0.000014  -0.000091
    22  H   -0.000017  -0.000134  -0.000004  -0.000001   0.000008  -0.000007
    23  H    0.000002  -0.000003  -0.000003   0.000004   0.000009  -0.000006
    24  H    0.000022  -0.000163   0.000009  -0.000003  -0.000035   0.000009
    25  H    0.000086   0.000642   0.000013  -0.000042   0.000018   0.000047
    26  H   -0.000007  -0.000130  -0.000005   0.000001   0.000004  -0.000004
    27  H    0.000003   0.000266   0.000006  -0.000001   0.000005   0.000017
    28  N    0.000360  -0.000229  -0.000114   0.000051  -0.000013  -0.000282
    29  C    0.000360   0.022747   0.001693  -0.000492  -0.000697   0.000871
    30  O    0.000106   0.000238   0.000082  -0.000066  -0.000092   0.000150
    31  O   -0.000118   0.000251  -0.000025   0.000068   0.000042  -0.000007
    32  H   -0.000131  -0.001067  -0.000064   0.000042   0.000043  -0.000040
    33  H   -0.000004  -0.000015   0.000022   0.000003  -0.000002   0.000026
    34  H   -0.000071  -0.000119  -0.000029  -0.000007   0.000002  -0.000002
    35  H   -0.000057   0.000191  -0.000012  -0.000014   0.000016   0.000044
               7          8          9         10         11         12
     1  C   -0.000001   0.000029  -0.000001   0.000002  -0.000012   0.000036
     2  C    0.000063  -0.000457  -0.000010   0.000009  -0.000040   0.000522
     3  H    0.000002  -0.000006   0.000000   0.000000  -0.000002   0.000008
     4  H   -0.000002   0.000027   0.000000   0.000000   0.000000  -0.000008
     5  H    0.000014  -0.000051   0.000000  -0.000001   0.000008  -0.000004
     6  H    0.000005  -0.000041   0.000000   0.000000   0.000000   0.000018
     7  C    0.010863  -0.015154   0.000255  -0.001846   0.001438   0.002912
     8  C   -0.015154   0.021045  -0.000619   0.002049  -0.002121   0.001754
     9  H    0.000255  -0.000619  -0.000095  -0.000033   0.000078   0.000324
    10  H   -0.001846   0.002049  -0.000033   0.001030  -0.000096  -0.000290
    11  H    0.001438  -0.002121   0.000078  -0.000096   0.000140   0.000511
    12  C    0.002912   0.001754   0.000324  -0.000290   0.000511  -0.008314
    13  N    0.001298  -0.020157   0.000302  -0.000682   0.000673  -0.004914
    14  H    0.000459   0.000000  -0.000021   0.000075  -0.000001   0.000119
    15  O   -0.000804   0.000311  -0.000026   0.000053  -0.000038   0.001220
    16  H    0.000681  -0.000974   0.000018  -0.000131   0.000037   0.000110
    17  O   -0.000930   0.002449  -0.000025   0.000034  -0.000022  -0.000407
    18  Cu   0.005035  -0.005259  -0.000157   0.000479  -0.000234   0.003015
    19  Cl   0.001834  -0.009998   0.000014  -0.000008   0.000092   0.008617
    20  O   -0.001801   0.010233  -0.000027   0.000089  -0.000196  -0.001540
    21  O   -0.001726   0.007490  -0.000055   0.000043  -0.000151  -0.001817
    22  H    0.000162  -0.000551   0.000002   0.000004  -0.000001   0.000561
    23  H    0.000149   0.000735  -0.000031  -0.000022  -0.000002  -0.000161
    24  H   -0.001324   0.003924  -0.000044   0.000074  -0.000215  -0.000590
    25  H    0.000289  -0.000861   0.000008  -0.000007   0.000033   0.000179
    26  H   -0.000003  -0.000422  -0.000003   0.000008  -0.000010   0.000559
    27  H    0.000297  -0.002072   0.000007  -0.000026   0.000059   0.000351
    28  N   -0.000018   0.000023   0.000001  -0.000001   0.000001  -0.000037
    29  C   -0.000307   0.001204  -0.000023   0.000043  -0.000119   0.001156
    30  O   -0.000258   0.000489  -0.000001  -0.000001  -0.000006  -0.000117
    31  O    0.000032  -0.000241   0.000002  -0.000001   0.000007   0.000019
    32  H    0.000011  -0.000086   0.000000   0.000000  -0.000001   0.000046
    33  H   -0.000001  -0.000006   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000031   0.000000   0.000000  -0.000002  -0.000003
    35  H    0.000012  -0.000022   0.000000   0.000000   0.000000   0.000020
              13         14         15         16         17         18
     1  C    0.000353  -0.000004   0.000000   0.000000   0.000001   0.000198
     2  C    0.003364  -0.000017  -0.000002   0.000000  -0.000014   0.003505
     3  H    0.000060   0.000000   0.000000   0.000000   0.000000   0.000165
     4  H    0.000012  -0.000001   0.000000   0.000000   0.000000  -0.000084
     5  H   -0.000032   0.000000   0.000000   0.000000   0.000000  -0.000119
     6  H    0.000041   0.000001   0.000000   0.000000  -0.000002   0.000336
     7  C    0.001298   0.000459  -0.000804   0.000681  -0.000930   0.005035
     8  C   -0.020157   0.000000   0.000311  -0.000974   0.002449  -0.005259
     9  H    0.000302  -0.000021  -0.000026   0.000018  -0.000025  -0.000157
    10  H   -0.000682   0.000075   0.000053  -0.000131   0.000034   0.000479
    11  H    0.000673  -0.000001  -0.000038   0.000037  -0.000022  -0.000234
    12  C   -0.004914   0.000119   0.001220   0.000110  -0.000407   0.003015
    13  N    0.087794   0.001665  -0.000096   0.000261  -0.002378   0.012696
    14  H    0.001665  -0.000218  -0.000006   0.000014  -0.000047  -0.001435
    15  O   -0.000096  -0.000006  -0.000112  -0.000007  -0.000042  -0.000282
    16  H    0.000261   0.000014  -0.000007   0.000098  -0.000051  -0.000065
    17  O   -0.002378  -0.000047  -0.000042  -0.000051   0.000646   0.002304
    18  Cu   0.012696  -0.001435  -0.000282  -0.000065   0.002304   0.864951
    19  Cl   0.015994   0.000099  -0.000250   0.000105  -0.003061  -0.039296
    20  O   -0.011342  -0.000429   0.000084  -0.000069   0.001328  -0.023797
    21  O   -0.009073  -0.000102   0.000042  -0.000042   0.001693  -0.021067
    22  H    0.001164  -0.000002  -0.000019   0.000004  -0.000160   0.000613
    23  H   -0.000029  -0.000004  -0.000028   0.000016  -0.000012  -0.001611
    24  H   -0.000768  -0.000192   0.000029  -0.000019   0.000063  -0.003490
    25  H    0.000561   0.000013  -0.000006   0.000007  -0.000092   0.000440
    26  H    0.000891  -0.000005  -0.000017   0.000000  -0.000044   0.000637
    27  H    0.000288   0.000157  -0.000014   0.000019  -0.000075   0.001311
    28  N   -0.000430   0.000007   0.000000   0.000000   0.000001   0.000549
    29  C    0.003832  -0.000073  -0.000023  -0.000012   0.000138   0.000885
    30  O   -0.002462   0.000020  -0.000001  -0.000002  -0.000108   0.001719
    31  O   -0.000370   0.000007   0.000000   0.000001   0.000003  -0.000555
    32  H    0.000152   0.000000   0.000000   0.000000   0.000001   0.000202
    33  H   -0.000018   0.000001   0.000000   0.000000   0.000000  -0.000005
    34  H    0.000076  -0.000003   0.000000   0.000000   0.000001  -0.000060
    35  H    0.000181  -0.000002   0.000000   0.000000  -0.000003  -0.000201
              19         20         21         22         23         24
     1  C   -0.000099  -0.000050  -0.000137  -0.000017   0.000002   0.000022
     2  C   -0.000105  -0.000879  -0.001148  -0.000134  -0.000003  -0.000163
     3  H   -0.000007  -0.000016  -0.000022  -0.000004  -0.000003   0.000009
     4  H   -0.000036   0.000006   0.000029  -0.000001   0.000004  -0.000003
     5  H    0.000065  -0.000007  -0.000014   0.000008   0.000009  -0.000035
     6  H    0.000139  -0.000054  -0.000091  -0.000007  -0.000006   0.000009
     7  C    0.001834  -0.001801  -0.001726   0.000162   0.000149  -0.001324
     8  C   -0.009998   0.010233   0.007490  -0.000551   0.000735   0.003924
     9  H    0.000014  -0.000027  -0.000055   0.000002  -0.000031  -0.000044
    10  H   -0.000008   0.000089   0.000043   0.000004  -0.000022   0.000074
    11  H    0.000092  -0.000196  -0.000151  -0.000001  -0.000002  -0.000215
    12  C    0.008617  -0.001540  -0.001817   0.000561  -0.000161  -0.000590
    13  N    0.015994  -0.011342  -0.009073   0.001164  -0.000029  -0.000768
    14  H    0.000099  -0.000429  -0.000102  -0.000002  -0.000004  -0.000192
    15  O   -0.000250   0.000084   0.000042  -0.000019  -0.000028   0.000029
    16  H    0.000105  -0.000069  -0.000042   0.000004   0.000016  -0.000019
    17  O   -0.003061   0.001328   0.001693  -0.000160  -0.000012   0.000063
    18  Cu  -0.039296  -0.023797  -0.021067   0.000613  -0.001611  -0.003490
    19  Cl   0.151732  -0.022803  -0.027806   0.002491   0.000266  -0.000764
    20  O   -0.022803   0.074929   0.003027  -0.000233  -0.000224   0.000835
    21  O   -0.027806   0.003027   0.082719  -0.004097  -0.000099   0.000604
    22  H    0.002491  -0.000233  -0.004097  -0.000096   0.000028  -0.000017
    23  H    0.000266  -0.000224  -0.000099   0.000028  -0.002284   0.000151
    24  H   -0.000764   0.000835   0.000604  -0.000017   0.000151  -0.001562
    25  H    0.004124  -0.000338  -0.005653   0.001119   0.000095  -0.000122
    26  H    0.000501  -0.001874  -0.000148  -0.000004   0.000008   0.000005
    27  H    0.003138  -0.002843  -0.000273   0.000039   0.000042  -0.000143
    28  N   -0.000197   0.000185   0.000073  -0.000005  -0.000012   0.000066
    29  C   -0.006293  -0.000243   0.000030  -0.000524  -0.000161   0.000351
    30  O   -0.001404   0.001574   0.001883  -0.000057   0.000014   0.000330
    31  O    0.001165  -0.000133  -0.000474   0.000113   0.000004  -0.000026
    32  H    0.000177  -0.000038  -0.000321   0.000016  -0.000001   0.000001
    33  H    0.000016   0.000003   0.000000   0.000001   0.000001   0.000000
    34  H   -0.000035  -0.000010   0.000006  -0.000001   0.000002  -0.000003
    35  H    0.000129  -0.000113  -0.000047  -0.000001   0.000002  -0.000012
              25         26         27         28         29         30
     1  C    0.000086  -0.000007   0.000003   0.000360   0.000360   0.000106
     2  C    0.000642  -0.000130   0.000266  -0.000229   0.022747   0.000238
     3  H    0.000013  -0.000005   0.000006  -0.000114   0.001693   0.000082
     4  H   -0.000042   0.000001  -0.000001   0.000051  -0.000492  -0.000066
     5  H    0.000018   0.000004   0.000005  -0.000013  -0.000697  -0.000092
     6  H    0.000047  -0.000004   0.000017  -0.000282   0.000871   0.000150
     7  C    0.000289  -0.000003   0.000297  -0.000018  -0.000307  -0.000258
     8  C   -0.000861  -0.000422  -0.002072   0.000023   0.001204   0.000489
     9  H    0.000008  -0.000003   0.000007   0.000001  -0.000023  -0.000001
    10  H   -0.000007   0.000008  -0.000026  -0.000001   0.000043  -0.000001
    11  H    0.000033  -0.000010   0.000059   0.000001  -0.000119  -0.000006
    12  C    0.000179   0.000559   0.000351  -0.000037   0.001156  -0.000117
    13  N    0.000561   0.000891   0.000288  -0.000430   0.003832  -0.002462
    14  H    0.000013  -0.000005   0.000157   0.000007  -0.000073   0.000020
    15  O   -0.000006  -0.000017  -0.000014   0.000000  -0.000023  -0.000001
    16  H    0.000007   0.000000   0.000019   0.000000  -0.000012  -0.000002
    17  O   -0.000092  -0.000044  -0.000075   0.000001   0.000138  -0.000108
    18  Cu   0.000440   0.000637   0.001311   0.000549   0.000885   0.001719
    19  Cl   0.004124   0.000501   0.003138  -0.000197  -0.006293  -0.001404
    20  O   -0.000338  -0.001874  -0.002843   0.000185  -0.000243   0.001574
    21  O   -0.005653  -0.000148  -0.000273   0.000073   0.000030   0.001883
    22  H    0.001119  -0.000004   0.000039  -0.000005  -0.000524  -0.000057
    23  H    0.000095   0.000008   0.000042  -0.000012  -0.000161   0.000014
    24  H   -0.000122   0.000005  -0.000143   0.000066   0.000351   0.000330
    25  H    0.001913   0.000033   0.000071  -0.000037  -0.000744  -0.000458
    26  H    0.000033  -0.000944   0.000685   0.000012  -0.000315  -0.000009
    27  H    0.000071   0.000685   0.001053  -0.000158   0.000147  -0.000277
    28  N   -0.000037   0.000012  -0.000158  -0.000097   0.000301   0.000114
    29  C   -0.000744  -0.000315   0.000147   0.000301  -0.030011   0.001487
    30  O   -0.000458  -0.000009  -0.000277   0.000114   0.001487  -0.002532
    31  O    0.000197   0.000006   0.000030  -0.000170   0.000214   0.000480
    32  H    0.000267  -0.000006   0.000008  -0.000050   0.000918   0.000137
    33  H    0.000002   0.000002  -0.000008  -0.000009  -0.000039   0.000005
    34  H   -0.000004  -0.000006   0.000022   0.000043   0.000238   0.000014
    35  H    0.000012  -0.000015   0.000113   0.000013  -0.000202   0.000026
              31         32         33         34         35
     1  C   -0.000118  -0.000131  -0.000004  -0.000071  -0.000057
     2  C    0.000251  -0.001067  -0.000015  -0.000119   0.000191
     3  H   -0.000025  -0.000064   0.000022  -0.000029  -0.000012
     4  H    0.000068   0.000042   0.000003  -0.000007  -0.000014
     5  H    0.000042   0.000043  -0.000002   0.000002   0.000016
     6  H   -0.000007  -0.000040   0.000026  -0.000002   0.000044
     7  C    0.000032   0.000011  -0.000001   0.000000   0.000012
     8  C   -0.000241  -0.000086  -0.000006   0.000031  -0.000022
     9  H    0.000002   0.000000   0.000000   0.000000   0.000000
    10  H   -0.000001   0.000000   0.000000   0.000000   0.000000
    11  H    0.000007  -0.000001   0.000000  -0.000002   0.000000
    12  C    0.000019   0.000046   0.000000  -0.000003   0.000020
    13  N   -0.000370   0.000152  -0.000018   0.000076   0.000181
    14  H    0.000007   0.000000   0.000001  -0.000003  -0.000002
    15  O    0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000001   0.000000   0.000000   0.000000   0.000000
    17  O    0.000003   0.000001   0.000000   0.000001  -0.000003
    18  Cu  -0.000555   0.000202  -0.000005  -0.000060  -0.000201
    19  Cl   0.001165   0.000177   0.000016  -0.000035   0.000129
    20  O   -0.000133  -0.000038   0.000003  -0.000010  -0.000113
    21  O   -0.000474  -0.000321   0.000000   0.000006  -0.000047
    22  H    0.000113   0.000016   0.000001  -0.000001  -0.000001
    23  H    0.000004  -0.000001   0.000001   0.000002   0.000002
    24  H   -0.000026   0.000001   0.000000  -0.000003  -0.000012
    25  H    0.000197   0.000267   0.000002  -0.000004   0.000012
    26  H    0.000006  -0.000006   0.000002  -0.000006  -0.000015
    27  H    0.000030   0.000008  -0.000008   0.000022   0.000113
    28  N   -0.000170  -0.000050  -0.000009   0.000043   0.000013
    29  C    0.000214   0.000918  -0.000039   0.000238  -0.000202
    30  O    0.000480   0.000137   0.000005   0.000014   0.000026
    31  O   -0.000508  -0.000067  -0.000007   0.000004   0.000040
    32  H   -0.000067  -0.000133  -0.000001  -0.000002  -0.000001
    33  H   -0.000007  -0.000001  -0.000019   0.000019   0.000045
    34  H    0.000004  -0.000002   0.000019  -0.000069  -0.000057
    35  H    0.000040  -0.000001   0.000045  -0.000057  -0.000104
 Mulliken charges and spin densities:
               1          2
     1  C   -0.512915  -0.000033
     2  C   -0.373003  -0.000075
     3  H    0.212458  -0.000002
     4  H    0.183513   0.000001
     5  H    0.221581   0.000018
     6  H    0.333934   0.000006
     7  C   -0.616602   0.001633
     8  C   -0.131943  -0.007305
     9  H    0.211792  -0.000162
    10  H    0.162789   0.000848
    11  H    0.190766  -0.000192
    12  C    0.214455   0.003855
    13  N    0.113354   0.078906
    14  H    0.301337   0.000076
    15  O   -0.151170  -0.000036
    16  H    0.311068  -0.000001
    17  O   -0.293767   0.001189
    18  Cu   0.148227   0.801325
    19  Cl  -0.719427   0.078534
    20  O   -0.414015   0.023235
    21  O   -0.405593   0.023276
    22  H    0.323847   0.000395
    23  H    0.343940  -0.003165
    24  H    0.315314  -0.003017
    25  H    0.385391   0.001804
    26  H    0.311430  -0.000619
    27  H    0.346301   0.002244
    28  N   -0.145925  -0.000061
    29  C    0.038192  -0.003663
    30  O   -0.154693   0.001015
    31  O   -0.192217  -0.000013
    32  H    0.328632   0.000015
    33  H    0.386127   0.000012
    34  H    0.370227  -0.000024
    35  H    0.356592  -0.000017
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.104638  -0.000017
     2  C   -0.039069  -0.000068
     7  C   -0.051254   0.002127
     8  C    0.169394  -0.007229
    12  C    0.214455   0.003855
    13  N    0.772608   0.072724
    15  O    0.159898  -0.000037
    17  O   -0.293767   0.001189
    18  Cu   0.148227   0.801325
    19  Cl  -0.719427   0.078534
    20  O    0.243717   0.024860
    21  O    0.303645   0.025474
    28  N    0.967021  -0.000091
    29  C    0.038192  -0.003663
    30  O   -0.154693   0.001015
    31  O    0.136415   0.000001
 Electronic spatial extent (au):  <R**2>=           5777.3658
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             21.4153    Y=            -16.3876    Z=              5.7028  Tot=             27.5625
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             23.8358   YY=           -103.3296   ZZ=            -64.4921
   XY=              8.1530   XZ=             12.6198   YZ=             -7.3158
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             71.8311   YY=            -55.3343   ZZ=            -16.4968
   XY=              8.1530   XZ=             12.6198   YZ=             -7.3158
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            416.6792  YYY=            -96.1239  ZZZ=             28.6362  XYY=            -11.5693
  XXY=           -155.7455  XXZ=             92.2288  XZZ=             81.6783  YZZ=             11.8936
  YYZ=              5.0576  XYZ=            -10.6873
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2257.0586 YYYY=          -1674.0641 ZZZZ=           -445.0981 XXXY=             56.6662
 XXXZ=            257.7681 YYYX=             35.9272 YYYZ=            -32.5908 ZZZX=             80.8991
 ZZZY=            -42.2961 XXYY=           -818.8870 XXZZ=           -537.6163 YYZZ=           -322.1265
 XXYZ=            -87.8813 YYXZ=             13.0568 ZZXY=            -47.4547
 N-N= 1.932699280627D+03 E-N=-1.072021452121D+04  KE= 2.896915469092D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00001      -0.00692      -0.00247      -0.00231
     2  C(13)              0.00004       0.04059       0.01448       0.01354
     3  H(1)               0.00000       0.00212       0.00076       0.00071
     4  H(1)               0.00000       0.00021       0.00008       0.00007
     5  H(1)               0.00000       0.00213       0.00076       0.00071
     6  H(1)               0.00000      -0.01587      -0.00566      -0.00529
     7  C(13)              0.00240       2.70216       0.96420       0.90134
     8  C(13)             -0.00200      -2.24425      -0.80081      -0.74860
     9  H(1)              -0.00004      -0.19314      -0.06892      -0.06443
    10  H(1)               0.00036       1.62295       0.57911       0.54136
    11  H(1)               0.00005       0.23367       0.08338       0.07795
    12  C(13)              0.00015       0.16813       0.05999       0.05608
    13  N(14)              0.06646      21.47389       7.66242       7.16292
    14  H(1)               0.00006       0.26280       0.09377       0.08766
    15  O(17)             -0.00008       0.04629       0.01652       0.01544
    16  H(1)               0.00003       0.13019       0.04645       0.04343
    17  O(17)              0.00263      -1.59601      -0.56950      -0.53237
    18  Cu(63)            -0.20615    -244.51379     -87.24860     -81.56102
    19  Cl(35)             0.03941      17.28002       6.16594       5.76399
    20  O(17)              0.07235     -43.86041     -15.65048     -14.63026
    21  O(17)              0.06663     -40.38935     -14.41192     -13.47244
    22  H(1)              -0.00050      -2.24523      -0.80115      -0.74893
    23  H(1)              -0.00137      -6.13706      -2.18985      -2.04710
    24  H(1)              -0.00119      -5.31922      -1.89803      -1.77430
    25  H(1)              -0.00035      -1.55910      -0.55632      -0.52006
    26  H(1)              -0.00051      -2.28555      -0.81554      -0.76238
    27  H(1)               0.00000      -0.00064      -0.00023      -0.00021
    28  N(14)             -0.00002      -0.00633      -0.00226      -0.00211
    29  C(13)             -0.00010      -0.10706      -0.03820      -0.03571
    30  O(17)             -0.00101       0.61199       0.21837       0.20414
    31  O(17)             -0.00015       0.09243       0.03298       0.03083
    32  H(1)               0.00000      -0.01227      -0.00438      -0.00409
    33  H(1)               0.00000      -0.00141      -0.00050      -0.00047
    34  H(1)               0.00000       0.00075       0.00027       0.00025
    35  H(1)               0.00000       0.00098       0.00035       0.00033
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001063     -0.000372     -0.000691
     2   Atom        0.002313     -0.001058     -0.001256
     3   Atom        0.000724     -0.000269     -0.000455
     4   Atom        0.000899     -0.000378     -0.000521
     5   Atom        0.000807     -0.000064     -0.000744
     6   Atom        0.001872     -0.000923     -0.000949
     7   Atom        0.000695      0.002445     -0.003140
     8   Atom        0.003842      0.002192     -0.006034
     9   Atom        0.000110      0.000885     -0.000995
    10   Atom        0.000594      0.000516     -0.001109
    11   Atom       -0.000959      0.002809     -0.001850
    12   Atom        0.008678     -0.002602     -0.006076
    13   Atom       -0.067882      0.145645     -0.077763
    14   Atom       -0.000090      0.001321     -0.001231
    15   Atom        0.002958     -0.001173     -0.001785
    16   Atom        0.001966     -0.000675     -0.001292
    17   Atom        0.026415     -0.013161     -0.013254
    18   Atom       -3.583346      2.786242      0.797105
    19   Atom       -0.189351      0.385210     -0.195858
    20   Atom       -0.074584     -0.081394      0.155978
    21   Atom       -0.083172     -0.082288      0.165459
    22   Atom       -0.011115     -0.002138      0.013252
    23   Atom       -0.013312      0.009111      0.004201
    24   Atom       -0.006769      0.016740     -0.009970
    25   Atom        0.004151     -0.011369      0.007218
    26   Atom       -0.012331     -0.001142      0.013473
    27   Atom       -0.005264     -0.006410      0.011674
    28   Atom        0.001640     -0.000893     -0.000747
    29   Atom        0.006030     -0.002844     -0.003185
    30   Atom        0.013731     -0.005314     -0.008417
    31   Atom        0.003866     -0.002790     -0.001076
    32   Atom        0.001942     -0.001333     -0.000608
    33   Atom        0.000990     -0.000578     -0.000411
    34   Atom        0.001130     -0.000517     -0.000613
    35   Atom        0.002037     -0.001448     -0.000590
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000749     -0.000101      0.000042
     2   Atom       -0.000834      0.000205     -0.000043
     3   Atom       -0.000463      0.000034     -0.000013
     4   Atom       -0.000579     -0.000358      0.000138
     5   Atom       -0.001024     -0.000075      0.000049
     6   Atom       -0.000143      0.000045     -0.000002
     7   Atom        0.004782      0.001124      0.001125
     8   Atom        0.008280     -0.001551     -0.001381
     9   Atom        0.002302      0.001054      0.001152
    10   Atom        0.001749     -0.000303     -0.000112
    11   Atom        0.001613     -0.000044     -0.000061
    12   Atom        0.003238      0.000140     -0.001231
    13   Atom        0.062434      0.009150      0.033692
    14   Atom        0.004800     -0.003671     -0.003402
    15   Atom        0.001335     -0.000369     -0.000530
    16   Atom        0.001333     -0.000372     -0.000117
    17   Atom        0.001545      0.001712     -0.000096
    18   Atom        1.569867     -0.457790      0.257955
    19   Atom        0.075720      0.007392      0.055808
    20   Atom        0.005399     -0.042791     -0.021507
    21   Atom       -0.002983     -0.036195      0.030417
    22   Atom       -0.002697      0.000426     -0.009841
    23   Atom        0.005286      0.001354      0.012279
    24   Atom       -0.005354      0.004715     -0.005226
    25   Atom       -0.002282     -0.011632      0.001727
    26   Atom       -0.000474     -0.001907      0.009553
    27   Atom       -0.005124      0.006450     -0.007249
    28   Atom       -0.000751      0.001009     -0.000275
    29   Atom       -0.002402     -0.000778      0.000238
    30   Atom       -0.007946      0.003694     -0.001307
    31   Atom       -0.001369     -0.002914      0.000688
    32   Atom       -0.000609     -0.001672      0.000307
    33   Atom       -0.000365      0.000649     -0.000143
    34   Atom       -0.001128      0.001040     -0.000523
    35   Atom       -0.000480      0.001831     -0.000254
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0007    -0.094    -0.033    -0.031  0.1243  0.1598  0.9793
     1 C(13)  Bbb    -0.0007    -0.093    -0.033    -0.031  0.3754  0.9060 -0.1955
              Bcc     0.0014     0.186     0.066     0.062  0.9185 -0.3919 -0.0526
 
              Baa    -0.0013    -0.170    -0.061    -0.057 -0.1101 -0.2361  0.9655
     2 C(13)  Bbb    -0.0013    -0.168    -0.060    -0.056  0.2063  0.9448  0.2546
              Bcc     0.0025     0.338     0.121     0.113  0.9723 -0.2273  0.0553
 
              Baa    -0.0005    -0.243    -0.087    -0.081 -0.0344 -0.0143  0.9993
     3 H(1)   Bbb    -0.0005    -0.241    -0.086    -0.080  0.3658  0.9303  0.0259
              Bcc     0.0009     0.484     0.173     0.162  0.9301 -0.3664  0.0268
 
              Baa    -0.0006    -0.324    -0.115    -0.108  0.2195 -0.0330  0.9750
     4 H(1)   Bbb    -0.0006    -0.321    -0.114    -0.107  0.3498  0.9357 -0.0471
              Bcc     0.0012     0.644     0.230     0.215  0.9108 -0.3514 -0.2169
 
              Baa    -0.0007    -0.399    -0.142    -0.133  0.0691  0.0321  0.9971
     5 H(1)   Bbb    -0.0007    -0.395    -0.141    -0.132  0.5483  0.8338 -0.0648
              Bcc     0.0015     0.794     0.283     0.265  0.8334 -0.5512 -0.0400
 
              Baa    -0.0009    -0.507    -0.181    -0.169 -0.0167 -0.0178  0.9997
     6 H(1)   Bbb    -0.0009    -0.496    -0.177    -0.166  0.0506  0.9985  0.0187
              Bcc     0.0019     1.003     0.358     0.335  0.9986 -0.0509  0.0158
 
              Baa    -0.0035    -0.469    -0.167    -0.156 -0.5222  0.2670  0.8100
     7 C(13)  Bbb    -0.0032    -0.428    -0.153    -0.143 -0.5705  0.5965 -0.5645
              Bcc     0.0067     0.897     0.320     0.299  0.6339  0.7569  0.1592
 
              Baa    -0.0063    -0.843    -0.301    -0.281  0.0985  0.0656  0.9930
     8 C(13)  Bbb    -0.0053    -0.712    -0.254    -0.237 -0.6694  0.7427  0.0174
              Bcc     0.0116     1.554     0.555     0.518  0.7363  0.6664 -0.1171
 
              Baa    -0.0018    -0.986    -0.352    -0.329  0.7884 -0.5882 -0.1799
     9 H(1)   Bbb    -0.0015    -0.821    -0.293    -0.274 -0.0683 -0.3744  0.9247
              Bcc     0.0034     1.807     0.645     0.603  0.6113  0.7168  0.3354
 
              Baa    -0.0013    -0.694    -0.247    -0.231  0.5835 -0.5241  0.6204
    10 H(1)   Bbb    -0.0010    -0.549    -0.196    -0.183 -0.3859  0.4932  0.7796
              Bcc     0.0023     1.243     0.444     0.415  0.7146  0.6943 -0.0855
 
              Baa    -0.0019    -0.988    -0.353    -0.330  0.0672 -0.0101  0.9977
    11 H(1)   Bbb    -0.0016    -0.829    -0.296    -0.276  0.9356 -0.3468 -0.0665
              Bcc     0.0034     1.817     0.648     0.606  0.3467  0.9379 -0.0139
 
              Baa    -0.0066    -0.881    -0.314    -0.294 -0.0846  0.3581  0.9298
    12 C(13)  Bbb    -0.0030    -0.400    -0.143    -0.133 -0.2447  0.8971 -0.3678
              Bcc     0.0095     1.281     0.457     0.427  0.9659  0.2587 -0.0117
 
              Baa    -0.0848    -3.270    -1.167    -1.091  0.9655 -0.2601 -0.0100
    13 N(14)  Bbb    -0.0827    -3.191    -1.139    -1.064 -0.0271 -0.1386  0.9900
              Bcc     0.1675     6.461     2.306     2.155  0.2589  0.9556  0.1409
 
              Baa    -0.0046    -2.445    -0.872    -0.815  0.7868 -0.3445  0.5121
    14 H(1)   Bbb    -0.0035    -1.888    -0.674    -0.630 -0.1727  0.6737  0.7185
              Bcc     0.0081     4.332     1.546     1.445  0.5926  0.6538 -0.4705
 
              Baa    -0.0021     0.154     0.055     0.051 -0.0942  0.5821  0.8076
    15 O(17)  Bbb    -0.0013     0.092     0.033     0.031 -0.2902  0.7600 -0.5816
              Bcc     0.0034    -0.246    -0.088    -0.082  0.9523  0.2892 -0.0974
 
              Baa    -0.0013    -0.716    -0.255    -0.239  0.2043 -0.2424  0.9484
    16 H(1)   Bbb    -0.0012    -0.651    -0.232    -0.217 -0.3381  0.8917  0.3008
              Bcc     0.0026     1.367     0.488     0.456  0.9187  0.3821 -0.1002
 
              Baa    -0.0134     0.973     0.347     0.325 -0.0574  0.5849  0.8090
    17 O(17)  Bbb    -0.0131     0.948     0.338     0.316 -0.0063  0.8102 -0.5862
              Bcc     0.0265    -1.921    -0.685    -0.641  0.9983  0.0387  0.0428
 
              Baa    -4.0023  -566.650  -202.195  -189.014  0.9681 -0.2278  0.1046
    18 Cu(63) Bbb     0.8408   119.046    42.479    39.709 -0.1161 -0.0379  0.9925
              Bcc     3.1615   447.604   159.716   149.305  0.2222  0.9730  0.0631
 
              Baa    -0.2012   -10.530    -3.757    -3.512 -0.0893 -0.0829  0.9925
    19 Cl(35) Bbb    -0.1992   -10.423    -3.719    -3.477  0.9878 -0.1354  0.0776
              Bcc     0.4003    20.953     7.476     6.989  0.1280  0.9873  0.0940
 
              Baa    -0.0844     6.109     2.180     2.038 -0.5764  0.8167 -0.0295
    20 O(17)  Bbb    -0.0812     5.877     2.097     1.960  0.7979  0.5702  0.1956
              Bcc     0.1656   -11.986    -4.277    -3.998 -0.1766 -0.0892  0.9802
 
              Baa    -0.0889     6.435     2.296     2.146  0.8983 -0.4026  0.1760
    21 O(17)  Bbb    -0.0853     6.174     2.203     2.060  0.4166  0.9077 -0.0500
              Bcc     0.1743   -12.609    -4.499    -4.206 -0.1396  0.1182  0.9831
 
              Baa    -0.0122    -6.485    -2.314    -2.163  0.9181  0.3746  0.1297
    22 H(1)   Bbb    -0.0060    -3.190    -1.138    -1.064 -0.3928  0.8151  0.4258
              Bcc     0.0181     9.675     3.452     3.227  0.0538 -0.4419  0.8955
 
              Baa    -0.0146    -7.812    -2.787    -2.606  0.9577 -0.2678  0.1057
    23 H(1)   Bbb    -0.0053    -2.816    -1.005    -0.939 -0.2468 -0.5750  0.7801
              Bcc     0.0199    10.628     3.792     3.545  0.1481  0.7731  0.6167
 
              Baa    -0.0134    -7.150    -2.551    -2.385 -0.5541  0.0457  0.8312
    24 H(1)   Bbb    -0.0058    -3.094    -1.104    -1.032  0.7990  0.3094  0.5156
              Bcc     0.0192    10.244     3.655     3.417 -0.2336  0.9498 -0.2079
 
              Baa    -0.0117    -6.242    -2.227    -2.082  0.1389  0.9903 -0.0050
    25 H(1)   Bbb    -0.0060    -3.196    -1.140    -1.066  0.7401 -0.1005  0.6649
              Bcc     0.0177     9.438     3.368     3.148 -0.6580  0.0961  0.7469
 
              Baa    -0.0125    -6.657    -2.376    -2.221  0.9961 -0.0291  0.0839
    26 H(1)   Bbb    -0.0058    -3.114    -1.111    -1.039  0.0630  0.8970 -0.4376
              Bcc     0.0183     9.771     3.487     3.259 -0.0625  0.4411  0.8953
 
              Baa    -0.0111    -5.912    -2.110    -1.972  0.6080  0.7900  0.0793
    27 H(1)   Bbb    -0.0059    -3.147    -1.123    -1.050  0.7204 -0.5068 -0.4735
              Bcc     0.0170     9.059     3.233     3.022  0.3338 -0.3450  0.8772
 
              Baa    -0.0011    -0.043    -0.015    -0.014 -0.3489 -0.0216  0.9369
    28 N(14)  Bbb    -0.0011    -0.042    -0.015    -0.014  0.2262  0.9682  0.1066
              Bcc     0.0022     0.085     0.030     0.029  0.9095 -0.2492  0.3329
 
              Baa    -0.0035    -0.464    -0.166    -0.155  0.2264  0.9557 -0.1883
    29 C(13)  Bbb    -0.0032    -0.435    -0.155    -0.145  0.1244  0.1633  0.9787
              Bcc     0.0067     0.900     0.321     0.300  0.9661 -0.2450 -0.0819
 
              Baa    -0.0090     0.652     0.233     0.218 -0.1542  0.0178  0.9879
    30 O(17)  Bbb    -0.0082     0.593     0.212     0.198  0.3353  0.9415  0.0354
              Bcc     0.0172    -1.245    -0.444    -0.415  0.9294 -0.3367  0.1512
 
              Baa    -0.0031     0.223     0.079     0.074  0.1334  0.9807 -0.1430
    31 O(17)  Bbb    -0.0024     0.175     0.063     0.058  0.4323  0.0723  0.8988
              Bcc     0.0055    -0.398    -0.142    -0.133  0.8918 -0.1817 -0.4143
 
              Baa    -0.0014    -0.772    -0.275    -0.257 -0.0688  0.8846 -0.4613
    32 H(1)   Bbb    -0.0014    -0.765    -0.273    -0.255  0.4613  0.4382  0.7715
              Bcc     0.0029     1.537     0.548     0.513  0.8846 -0.1597 -0.4382
 
              Baa    -0.0007    -0.355    -0.127    -0.118 -0.3514  0.0663  0.9339
    33 H(1)   Bbb    -0.0007    -0.352    -0.125    -0.117  0.2121  0.9772  0.0104
              Bcc     0.0013     0.707     0.252     0.236  0.9119 -0.2018  0.3574
 
              Baa    -0.0011    -0.586    -0.209    -0.196 -0.5058 -0.2339  0.8304
    34 H(1)   Bbb    -0.0011    -0.580    -0.207    -0.194  0.2572  0.8779  0.4039
              Bcc     0.0022     1.167     0.416     0.389  0.8234 -0.4179  0.3838
 
              Baa    -0.0015    -0.817    -0.292    -0.273 -0.3942  0.3342  0.8561
    35 H(1)   Bbb    -0.0015    -0.806    -0.288    -0.269  0.2543  0.9348 -0.2479
              Bcc     0.0030     1.623     0.579     0.541  0.8832 -0.1200  0.4535
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Mar  4 11:19:51 2021, MaxMem=   805306368 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 Leave Link  701 at Thu Mar  4 11:19:59 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 11:19:59 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 11:22:16 2021, MaxMem=   805306368 cpu:       547.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.42544636D+00-6.44737264D+00 2.24363747D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000006788   -0.000016988    0.000298301
      2        6           0.000041326   -0.000044958   -0.000477380
      3        1           0.000131819    0.000039213   -0.000417849
      4        1           0.000029109   -0.000190324   -0.000045873
      5        1          -0.000093022   -0.000168510    0.000285885
      6        1           0.000096455   -0.000001599   -0.000323008
      7        6           0.000025328   -0.000029566   -0.000027991
      8        6           0.000021036    0.000101008    0.000001969
      9        1           0.000029949    0.000030709   -0.000030646
     10        1           0.000017316   -0.000029197   -0.000002954
     11        1          -0.000004470    0.000011566   -0.000018906
     12        6           0.000107199   -0.000008595    0.000071668
     13        7          -0.000139687    0.000078241   -0.000085656
     14        1          -0.000029568    0.000012479   -0.000024747
     15        8          -0.000055595    0.000003503    0.000002638
     16        1          -0.000029710    0.000036589    0.000024866
     17        8           0.000094020    0.000004847   -0.000090272
     18       29           0.000134564   -0.000417559    0.000249836
     19       17          -0.000086755   -0.000040065    0.000044769
     20        8          -0.000931939    0.000748982    0.000377844
     21        8          -0.000552872    0.000388406    0.000102010
     22        1          -0.000027415   -0.000054156   -0.000037165
     23        1           0.000002599   -0.000078086    0.000016444
     24        1           0.000161334   -0.000156695    0.000175262
     25        1           0.000273203   -0.000020585   -0.000471134
     26        1           0.000156887   -0.000118137    0.000066099
     27        1           0.000865980   -0.000356409   -0.000410550
     28        7           0.000055273   -0.000829464   -0.000306246
     29        6           0.000744660   -0.000114509    0.000766944
     30        8          -0.000957610    0.000108649   -0.000823319
     31        8           0.000603670   -0.000091396    0.000725685
     32        1          -0.000637599    0.000177587   -0.000158942
     33        1          -0.000258842    0.000032105    0.000482036
     34        1           0.000446433    0.000589924   -0.000062284
     35        1          -0.000239863    0.000402988    0.000122666
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000957610 RMS     0.000318595
 Leave Link  716 at Thu Mar  4 11:22:16 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001487608 RMS     0.000305542
 Search for a local minimum.
 Step number   1 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30554D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00462   0.00494   0.00500   0.00504
     Eigenvalues ---    0.00505   0.00562   0.00756   0.01051   0.01074
     Eigenvalues ---    0.01302   0.01378   0.01450   0.01559   0.01566
     Eigenvalues ---    0.01821   0.02723   0.02783   0.02823   0.02856
     Eigenvalues ---    0.03823   0.04086   0.04119   0.04336   0.04662
     Eigenvalues ---    0.04689   0.05433   0.05498   0.05566   0.05597
     Eigenvalues ---    0.05759   0.05781   0.05826   0.06043   0.06270
     Eigenvalues ---    0.09971   0.11678   0.11730   0.11747   0.12302
     Eigenvalues ---    0.12829   0.13175   0.13285   0.13393   0.15899
     Eigenvalues ---    0.15960   0.15982   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16387
     Eigenvalues ---    0.17023   0.18129   0.18422   0.21938   0.24885
     Eigenvalues ---    0.24992   0.25000   0.25000   0.25000   0.25000
     Eigenvalues ---    0.30078   0.30316   0.30393   0.30810   0.33438
     Eigenvalues ---    0.35186   0.35395   0.35405   0.35491   0.35513
     Eigenvalues ---    0.35596   0.35615   0.35647   0.35693   0.44994
     Eigenvalues ---    0.45129   0.45216   0.45803   0.46114   0.55500
     Eigenvalues ---    0.56062   0.56141   0.56251   0.56390   0.56406
     Eigenvalues ---    0.63331   0.63972   1.03485   1.05714
 RFO step:  Lambda=-1.36328808D-04 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05280279 RMS(Int)=  0.00051546
 Iteration  2 RMS(Cart)=  0.00099512 RMS(Int)=  0.00000607
 Iteration  3 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000606
 ITry= 1 IFail=0 DXMaxC= 1.72D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87338  -0.00034   0.00000  -0.00114  -0.00114   2.87224
    R2        2.04688  -0.00030   0.00000  -0.00086  -0.00086   2.04603
    R3        2.04564   0.00006   0.00000   0.00017   0.00017   2.04581
    R4        2.04850  -0.00016   0.00000  -0.00046  -0.00046   2.04804
    R5        2.04885   0.00000   0.00000  -0.00001  -0.00001   2.04884
    R6        2.81589   0.00025   0.00000   0.00074   0.00074   2.81663
    R7        2.86378  -0.00039   0.00000  -0.00127  -0.00127   2.86250
    R8        2.87808   0.00003   0.00000   0.00009   0.00009   2.87817
    R9        2.05039   0.00002   0.00000   0.00007   0.00007   2.05046
   R10        2.05022   0.00001   0.00000   0.00003   0.00003   2.05025
   R11        2.04718   0.00001   0.00000   0.00002   0.00002   2.04720
   R12        2.87187   0.00004   0.00000   0.00014   0.00014   2.87201
   R13        2.77937   0.00017   0.00000   0.00048   0.00048   2.77985
   R14        2.05375  -0.00002   0.00000  -0.00005  -0.00005   2.05369
   R15        2.47929  -0.00008   0.00000  -0.00012  -0.00012   2.47917
   R16        2.27275  -0.00002   0.00000  -0.00002  -0.00002   2.27273
   R17        3.85455   0.00001   0.00000   0.00009   0.00009   3.85464
   R18        1.91054  -0.00004   0.00000  -0.00008  -0.00008   1.91046
   R19        1.90703  -0.00012   0.00000  -0.00026  -0.00026   1.90677
   R20        1.80617   0.00003   0.00000   0.00005   0.00005   1.80622
   R21        4.27806   0.00006   0.00000   0.00050   0.00050   4.27855
   R22        3.93033   0.00004   0.00000   0.00036   0.00036   3.93069
   R23        3.92557   0.00042   0.00000   0.00354   0.00354   3.92911
   R24        1.80737   0.00014   0.00000   0.00025   0.00025   1.80762
   R25        1.80832  -0.00099   0.00000  -0.00177  -0.00177   1.80655
   R26        1.80603   0.00005   0.00000   0.00009   0.00009   1.80612
   R27        1.81390  -0.00016   0.00000  -0.00029  -0.00029   1.81361
   R28        3.83060   0.00003   0.00000   0.00064   0.00064   3.83124
   R29        1.91726   0.00045   0.00000   0.00099   0.00099   1.91825
   R30        1.91827   0.00068   0.00000   0.00151   0.00151   1.91977
   R31        1.91983  -0.00038   0.00000  -0.00085  -0.00085   1.91898
   R32        2.26434  -0.00126   0.00000  -0.00120  -0.00120   2.26314
   R33        2.48398  -0.00051   0.00000  -0.00081  -0.00081   2.48317
   R34        1.80900   0.00064   0.00000   0.00113   0.00113   1.81014
    A1        1.91231   0.00041   0.00000   0.00257   0.00257   1.91489
    A2        1.92701  -0.00027   0.00000  -0.00181  -0.00181   1.92520
    A3        1.94669  -0.00022   0.00000  -0.00123  -0.00123   1.94546
    A4        1.87218  -0.00010   0.00000  -0.00092  -0.00092   1.87127
    A5        1.90753  -0.00008   0.00000  -0.00025  -0.00025   1.90728
    A6        1.89647   0.00026   0.00000   0.00165   0.00165   1.89812
    A7        1.92976  -0.00002   0.00000  -0.00086  -0.00087   1.92889
    A8        1.93114  -0.00015   0.00000  -0.00068  -0.00068   1.93047
    A9        1.98887  -0.00016   0.00000  -0.00247  -0.00247   1.98640
   A10        1.85509   0.00027   0.00000   0.00539   0.00539   1.86048
   A11        1.88540  -0.00010   0.00000  -0.00167  -0.00168   1.88372
   A12        1.86758   0.00019   0.00000   0.00088   0.00088   1.86846
   A13        1.94354   0.00007   0.00000   0.00043   0.00043   1.94397
   A14        1.95645  -0.00006   0.00000  -0.00045  -0.00045   1.95601
   A15        1.90475   0.00001   0.00000   0.00014   0.00014   1.90489
   A16        1.89751  -0.00002   0.00000  -0.00021  -0.00021   1.89730
   A17        1.89699  -0.00002   0.00000  -0.00001  -0.00001   1.89698
   A18        1.86202   0.00002   0.00000   0.00009   0.00009   1.86211
   A19        1.99275  -0.00025   0.00000  -0.00112  -0.00112   1.99163
   A20        1.96505   0.00004   0.00000   0.00053   0.00053   1.96559
   A21        1.91098   0.00006   0.00000  -0.00032  -0.00032   1.91066
   A22        1.87952   0.00025   0.00000   0.00192   0.00193   1.88144
   A23        1.83443   0.00002   0.00000   0.00002   0.00002   1.83444
   A24        1.87309  -0.00012   0.00000  -0.00108  -0.00108   1.87201
   A25        2.06639  -0.00019   0.00000  -0.00073  -0.00073   2.06566
   A26        2.12968   0.00020   0.00000   0.00081   0.00081   2.13050
   A27        2.08655   0.00000   0.00000   0.00002   0.00002   2.08656
   A28        1.99075   0.00036   0.00000   0.00147   0.00146   1.99222
   A29        1.91317  -0.00005   0.00000   0.00061   0.00061   1.91378
   A30        1.90964  -0.00019   0.00000  -0.00176  -0.00176   1.90788
   A31        1.83716  -0.00009   0.00000   0.00047   0.00047   1.83763
   A32        1.95831  -0.00017   0.00000  -0.00179  -0.00179   1.95651
   A33        1.84775   0.00013   0.00000   0.00118   0.00118   1.84893
   A34        1.97604  -0.00007   0.00000  -0.00042  -0.00042   1.97561
   A35        1.55110  -0.00038   0.00000  -0.00314  -0.00313   1.54797
   A36        1.53171  -0.00002   0.00000  -0.00115  -0.00114   1.53057
   A37        1.58294   0.00023   0.00000   0.00127   0.00128   1.58422
   A38        1.62786   0.00016   0.00000   0.00145   0.00145   1.62931
   A39        1.92630   0.00001   0.00000   0.00138   0.00137   1.92767
   A40        2.06180   0.00018   0.00000   0.00236   0.00235   2.06415
   A41        1.85920  -0.00003   0.00000   0.00199   0.00197   1.86117
   A42        1.98052  -0.00032   0.00000  -0.00155  -0.00155   1.97897
   A43        1.96256   0.00149   0.00000   0.00978   0.00979   1.97235
   A44        1.86308  -0.00072   0.00000  -0.00370  -0.00369   1.85939
   A45        2.60233   0.00122   0.00000   0.00489   0.00489   2.60721
   A46        1.93079   0.00045   0.00000   0.00340   0.00340   1.93418
   A47        1.95637  -0.00048   0.00000  -0.00361  -0.00361   1.95276
   A48        1.94354   0.00036   0.00000   0.00227   0.00227   1.94581
   A49        1.87772   0.00000   0.00000  -0.00002  -0.00001   1.87771
   A50        1.88505  -0.00030   0.00000  -0.00068  -0.00069   1.88435
   A51        1.86706  -0.00006   0.00000  -0.00151  -0.00151   1.86555
   A52        2.12618   0.00070   0.00000   0.00282   0.00281   2.12899
   A53        2.05614  -0.00118   0.00000  -0.00471  -0.00472   2.05142
   A54        2.10084   0.00048   0.00000   0.00193   0.00193   2.10277
   A55        1.99148   0.00103   0.00000   0.00659   0.00659   1.99807
   A56        2.26756  -0.00032   0.00000  -0.00188  -0.00188   2.26568
   A57        2.01387  -0.00069   0.00000  -0.00413  -0.00413   2.00974
   A58        3.15958   0.00013   0.00000   0.00029   0.00030   3.15988
   A59        3.21080   0.00038   0.00000   0.00271   0.00272   3.21353
   A60        3.05593   0.00005   0.00000   0.00222   0.00221   3.05815
   A61        3.02374   0.00019   0.00000   0.01514   0.01514   3.03888
    D1        1.10111   0.00005   0.00000  -0.01477  -0.01477   1.08634
    D2       -0.94939  -0.00018   0.00000  -0.02048  -0.02047  -0.96986
    D3       -3.05463  -0.00021   0.00000  -0.01939  -0.01939  -3.07402
    D4       -0.95717   0.00009   0.00000  -0.01413  -0.01413  -0.97129
    D5       -3.00766  -0.00015   0.00000  -0.01983  -0.01983  -3.02749
    D6        1.17028  -0.00017   0.00000  -0.01874  -0.01874   1.15154
    D7       -3.06763   0.00008   0.00000  -0.01416  -0.01416  -3.08179
    D8        1.16506  -0.00015   0.00000  -0.01986  -0.01986   1.14520
    D9       -0.94018  -0.00017   0.00000  -0.01878  -0.01878  -0.95896
   D10        1.21096  -0.00001   0.00000  -0.00562  -0.00562   1.20534
   D11       -0.88479  -0.00001   0.00000  -0.00552  -0.00552  -0.89030
   D12       -2.97575   0.00015   0.00000  -0.00270  -0.00270  -2.97844
   D13       -0.88484  -0.00008   0.00000  -0.00746  -0.00747  -0.89230
   D14       -2.98058  -0.00007   0.00000  -0.00736  -0.00736  -2.98794
   D15        1.21164   0.00009   0.00000  -0.00454  -0.00454   1.20710
   D16       -2.89623  -0.00018   0.00000  -0.00853  -0.00853  -2.90476
   D17        1.29121  -0.00017   0.00000  -0.00842  -0.00842   1.28279
   D18       -0.79975  -0.00001   0.00000  -0.00561  -0.00560  -0.80535
   D19        2.13438   0.00008   0.00000   0.01652   0.01652   2.15090
   D20       -1.01416   0.00016   0.00000   0.02207   0.02207  -0.99209
   D21       -1.99706  -0.00012   0.00000   0.01248   0.01248  -1.98458
   D22        1.13758  -0.00004   0.00000   0.01803   0.01804   1.15562
   D23       -0.00605   0.00024   0.00000   0.01834   0.01834   0.01229
   D24        3.12859   0.00032   0.00000   0.02390   0.02390  -3.13070
   D25        1.01266   0.00008   0.00000   0.00088   0.00088   1.01354
   D26       -1.13751  -0.00010   0.00000  -0.00126  -0.00126  -1.13877
   D27        3.06359  -0.00001   0.00000  -0.00003  -0.00003   3.06356
   D28       -1.11752   0.00009   0.00000   0.00116   0.00116  -1.11636
   D29        3.01550  -0.00008   0.00000  -0.00098  -0.00098   3.01451
   D30        0.93341   0.00000   0.00000   0.00025   0.00025   0.93366
   D31        3.10687   0.00010   0.00000   0.00123   0.00123   3.10810
   D32        0.95670  -0.00008   0.00000  -0.00091  -0.00091   0.95579
   D33       -1.12538   0.00001   0.00000   0.00032   0.00032  -1.12506
   D34        0.74857  -0.00001   0.00000   0.00657   0.00657   0.75514
   D35       -2.42926   0.00002   0.00000   0.00981   0.00981  -2.41945
   D36        2.94440   0.00006   0.00000   0.00797   0.00797   2.95237
   D37       -0.23344   0.00009   0.00000   0.01121   0.01121  -0.22223
   D38       -1.34582   0.00004   0.00000   0.00760   0.00760  -1.33822
   D39        1.75953   0.00008   0.00000   0.01083   0.01083   1.77037
   D40        2.77738   0.00005   0.00000   0.00499   0.00499   2.78237
   D41        0.72274  -0.00004   0.00000   0.00304   0.00304   0.72578
   D42       -1.29630  -0.00006   0.00000   0.00228   0.00228  -1.29402
   D43        0.56524   0.00015   0.00000   0.00460   0.00460   0.56984
   D44       -1.48940   0.00006   0.00000   0.00265   0.00265  -1.48674
   D45        2.77475   0.00004   0.00000   0.00189   0.00189   2.77664
   D46       -1.40181   0.00007   0.00000   0.00419   0.00419  -1.39762
   D47        2.82674  -0.00002   0.00000   0.00224   0.00224   2.82898
   D48        0.80770  -0.00004   0.00000   0.00148   0.00148   0.80918
   D49       -0.03977   0.00004   0.00000   0.00222   0.00222  -0.03754
   D50        3.13715   0.00000   0.00000  -0.00095  -0.00095   3.13620
   D51        1.09963  -0.00012   0.00000  -0.00701  -0.00701   1.09262
   D52       -2.16532   0.00005   0.00000   0.00798   0.00798  -2.15734
   D53       -3.08576  -0.00003   0.00000  -0.00509  -0.00510  -3.09085
   D54       -0.06752   0.00014   0.00000   0.00989   0.00989  -0.05763
   D55       -1.08429  -0.00001   0.00000  -0.00430  -0.00431  -1.08860
   D56        1.93394   0.00016   0.00000   0.01068   0.01068   1.94463
   D57       -2.90252   0.00008   0.00000   0.00250   0.00248  -2.90005
   D58        1.23640  -0.00002   0.00000  -0.00332  -0.00332   1.23308
   D59        0.15196   0.00012   0.00000   0.00478   0.00477   0.15673
   D60       -1.99231   0.00002   0.00000  -0.00104  -0.00103  -1.99333
   D61       -0.45585  -0.00005   0.00000  -0.01218  -0.01214  -0.46799
   D62        1.66132   0.00013   0.00000  -0.00559  -0.00558   1.65574
   D63       -2.58263  -0.00030   0.00000  -0.02315  -0.02314  -2.60577
   D64       -0.46545  -0.00012   0.00000  -0.01656  -0.01659  -0.48203
   D65        2.45272  -0.00005   0.00000  -0.01350  -0.01352   2.43919
   D66       -1.71363  -0.00011   0.00000  -0.01212  -0.01212  -1.72575
   D67       -0.60322  -0.00010   0.00000  -0.01572  -0.01574  -0.61895
   D68        1.51362  -0.00016   0.00000  -0.01434  -0.01433   1.49929
   D69        0.25286  -0.00007   0.00000  -0.00372  -0.00372   0.24914
   D70        2.43553  -0.00002   0.00000  -0.00190  -0.00189   2.43364
   D71       -0.15755   0.00011   0.00000   0.03184   0.03185  -0.12570
   D72       -3.13630   0.00003   0.00000   0.02745   0.02745  -3.10886
   D73       -3.03726   0.00005   0.00000  -0.00032  -0.00031  -3.03758
   D74       -0.03373   0.00012   0.00000   0.00346   0.00346  -0.03027
   D75        0.09749   0.00013   0.00000   0.00516   0.00516   0.10265
   D76        3.10102   0.00020   0.00000   0.00893   0.00893   3.10995
         Item               Value     Threshold  Converged?
 Maximum Force            0.001488     0.000450     NO 
 RMS     Force            0.000306     0.000300     NO 
 Maximum Displacement     0.172285     0.001800     NO 
 RMS     Displacement     0.053097     0.001200     NO 
 Predicted change in Energy=-6.891485D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 11:22:16 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.827804    1.638278   -0.422555
      2          6           0       -4.111026    0.452351    0.201924
      3          1           0       -5.781838    1.787612    0.067119
      4          1           0       -5.031041    1.446225   -1.468415
      5          1           0       -4.238882    2.544573   -0.342738
      6          1           0       -4.685491   -0.456238    0.060703
      7          6           0        3.057471    2.890552   -0.218521
      8          6           0        2.496255    1.583751    0.326474
      9          1           0        3.186961    2.847066   -1.294944
     10          1           0        4.008529    3.146930    0.236303
     11          1           0        2.372860    3.696592    0.016472
     12          6           0        3.349985    0.364828    0.017965
     13          7           0        1.132443    1.310370   -0.152290
     14          1           0        2.453452    1.632325    1.411312
     15          8           0        4.650535    0.463046    0.159587
     16          1           0        4.935669    1.336625    0.422507
     17          8           0        2.867294   -0.684828   -0.316195
     18         29           0        0.581502   -0.649630   -0.027414
     19         17           0        0.157967   -2.869160    0.115781
     20          8           0        0.794925   -0.528620    2.038098
     21          8           0        0.189592   -0.582474   -2.068235
     22          1           0        0.465837   -1.370192   -2.533708
     23          1           0        1.063109    1.544781   -1.133266
     24          1           0        0.483309    1.918274    0.324359
     25          1           0       -0.741120   -0.459634   -2.267621
     26          1           0        0.801521   -1.403331    2.425176
     27          1           0        0.155049   -0.016396    2.530122
     28          7           0       -3.968061    0.641288    1.673469
     29          6           0       -2.721361    0.216373   -0.352767
     30          8           0       -1.753055    0.191409    0.351516
     31          8           0       -2.607386    0.035419   -1.649284
     32          1           0       -3.432624    0.043548   -2.135552
     33          1           0       -4.870662    0.582364    2.134179
     34          1           0       -3.565385    1.545597    1.901787
     35          1           0       -3.361410   -0.063332    2.081744
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519924   0.000000
     3  H    1.082710   2.143061   0.000000
     4  H    1.082595   2.150406   1.743016   0.000000
     5  H    1.083776   2.165732   1.766829   1.760975   0.000000
     6  H    2.154249   1.084199   2.497375   2.465151   3.060570
     7  C    7.986700   7.583465   8.912432   8.310977   7.305607
     8  C    7.362462   6.704605   8.284663   7.739555   6.836161
     9  H    8.152220   7.825336   9.133291   8.338345   7.492753
    10  H    8.988376   8.555063   9.885730   9.354800   8.289627
    11  H    7.501931   7.252604   8.375314   7.879517   6.720961
    12  C    8.288061   7.463791   9.242127   8.580229   7.903942
    13  N    5.975376   5.325000   6.934204   6.303902   5.514587
    14  H    7.508648   6.778446   8.345716   8.021539   6.978268
    15  O    9.568645   8.761669  10.516531   9.866607   9.143676
    16  H    9.804618   9.092485  10.732877  10.145093   9.285318
    17  O    8.038823   7.089328   9.003742   8.261519   7.805605
    18  Cu   5.886531   4.825637   6.814776   6.161958   5.791240
    19  Cl   6.742753   5.409635   7.547793   6.932390   6.989351
    20  O    6.508866   5.329370   7.245929   7.080785   6.360197
    21  O    5.728374   4.971901   6.770157   5.632976   5.689214
    22  H    6.444416   5.634981   7.467896   6.267593   6.500778
    23  H    5.934367   5.454155   6.953646   6.104154   5.453038
    24  H    5.370680   4.824089   6.271787   5.817639   4.810027
    25  H    4.950403   4.276287   5.992492   4.761770   4.996477
    26  H    7.003588   5.702589   7.686557   7.569596   6.975167
    27  H    6.023709   4.882583   6.675886   6.709924   5.841105
    28  N    2.475169   1.490497   2.680337   3.413105   2.785844
    29  C    2.542398   1.514772   3.465778   2.844613   2.779116
    30  O    3.485211   2.377077   4.342791   3.953720   3.492664
    31  O    3.000713   2.421102   4.011653   2.810194   3.265685
    32  H    2.724711   2.468024   3.662284   2.228791   3.181094
    33  H    2.766529   2.080280   2.560391   3.708188   3.222503
    34  H    2.646669   2.093429   2.887428   3.676449   2.547438
    35  H    3.364119   2.088438   3.652831   4.203576   3.667320
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.439930   0.000000
     8  C    7.470586   1.523061   0.000000
     9  H    8.644367   1.085055   2.168418   0.000000
    10  H    9.412738   1.084945   2.176841   1.763408   0.000000
    11  H    8.189522   1.083334   2.139024   1.761892   1.739501
    12  C    8.077428   2.553580   1.519804   2.812794   2.867306
    13  N    6.083965   2.491404   1.471031   2.808582   3.434505
    14  H    7.559811   2.145770   1.086768   3.055724   2.468388
    15  O    9.381696   2.928072   2.434082   3.152976   2.760669
    16  H    9.793466   2.520563   2.453780   2.879071   2.042416
    17  O    7.565637   3.581766   2.386869   3.678914   4.036092
    18  Cu   5.271278   4.324331   2.963023   4.541138   5.121322
    19  Cl   5.411498   6.457025   5.033925   6.621193   7.143857
    20  O    5.826687   4.679977   3.207225   5.312839   5.204170
    21  O    5.321160   4.869095   3.968357   4.619951   5.814089
    22  H    5.839731   5.498236   4.585740   5.169557   6.374011
    23  H    6.202905   2.573973   2.046036   2.496564   3.621891
    24  H    5.694235   2.804701   2.040554   3.285503   3.734237
    25  H    4.580302   5.463684   4.624429   5.225915   6.468083
    26  H    6.049381   5.524118   4.024839   6.131516   5.981718
    27  H    5.451818   4.942614   3.591348   5.658890   5.487946
    28  N    2.078530   7.615570   6.670083   8.054270   8.483494
    29  C    2.116877   6.369000   5.436415   6.535787   7.363871
    30  O    3.017151   5.545401   4.471674   5.845263   6.476436
    31  O    2.735745   6.503035   5.687539   6.450222   7.550315
    32  H    2.577401   7.341782   6.601924   7.237765   8.404013
    33  H    2.326433   8.585932   7.651277   9.045057   9.434987
    34  H    2.941355   7.082855   6.263110   7.583343   7.918477
    35  H    2.447891   7.430927   6.332937   7.921717   8.247875
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.472092   0.000000
    13  N    2.694656   2.416718   0.000000
    14  H    2.492643   2.086081   2.072093   0.000000
    15  O    3.957790   1.311920   3.632106   2.785894   0.000000
    16  H    3.507463   1.903271   3.846506   2.688229   0.955809
    17  O    4.421761   1.202677   2.649035   2.919716   2.173460
    18  Cu   4.701121   2.948845   2.039787   3.283512   4.222564
    19  Cl   6.929987   4.545022   4.299993   5.216419   5.593628
    20  O    4.942597   3.377502   2.879862   2.795221   4.402038
    21  O    5.236705   3.903549   2.853537   4.705066   5.094734
    22  H    5.984351   4.223700   3.647044   5.341246   5.303423
    23  H    2.769049   2.819117   1.010974   2.900964   3.963741
    24  H    2.612970   3.274889   1.009018   2.268192   4.417081
    25  H    5.673462   4.758233   3.334333   5.302464   5.984364
    26  H    5.854928   3.926286   3.757262   3.601668   4.840575
    27  H    5.002339   4.082141   3.148165   3.041821   5.104772
    28  N    7.231030   7.508056   5.458590   6.502823   8.752359
    29  C    6.180563   6.084466   4.011088   5.647618   7.393795
    30  O    5.424181   5.116869   3.135601   4.571007   6.412221
    31  O    6.401701   6.195038   4.225259   6.126127   7.492148
    32  H    7.188851   7.123527   5.135952   7.053392   8.413150
    33  H    8.164051   8.491450   6.464922   7.434219   9.724528
    34  H    6.591203   7.263976   5.132656   6.039411   8.468088
    35  H    7.161301   7.034581   5.203142   6.094043   8.256090
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.984984   0.000000
    18  Cu   4.806914   2.304231   0.000000
    19  Cl   6.372531   3.506903   2.264111   0.000000
    20  O    4.820274   3.140352   2.080032   3.095019   0.000000
    21  O    5.693153   3.201595   2.079195   3.162256   4.151060
    22  H    6.003788   3.339773   2.610382   3.059654   4.660252
    23  H    4.178574   2.982255   2.504056   4.675712   3.798482
    24  H    4.491265   3.587455   2.593746   4.803007   3.003547
    25  H    6.533703   4.108458   2.608438   3.506391   4.572024
    26  H    5.348760   3.506962   2.575203   2.810003   0.956552
    27  H    5.396947   3.988057   2.669052   3.737287   0.955983
    28  N    9.018027   7.241507   5.025733   5.636820   4.918096
    29  C    7.777283   5.660969   3.429974   4.246244   4.316887
    30  O    6.786427   4.749869   2.510197   3.615890   3.139299
    31  O    7.929889   5.680493   3.642631   4.381691   5.048826
    32  H    8.845567   6.597693   4.586714   5.142443   5.968157
    33  H    9.983129   8.214991   5.993028   6.424489   5.774287
    34  H    8.631331   7.160559   5.073215   6.045101   4.830451
    35  H    8.576391   6.703218   4.509861   4.911588   4.182525
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955759   0.000000
    23  H    2.482422   3.288623   0.000000
    24  H    3.473402   4.356933   1.612555   0.000000
    25  H    0.959723   1.535142   2.925694   3.724518   0.000000
    26  H    4.608580   4.970343   4.628423   3.943064   5.029179
    27  H    4.633199   5.250879   4.084392   2.952303   4.900808
    28  N    5.725734   6.434737   5.831529   4.823431   5.211273
    29  C    3.471979   4.175155   4.086082   3.691190   2.836372
    30  O    3.198120   3.960631   3.459331   2.825619   2.882317
    31  O    2.894892   3.493229   4.002122   4.122233   2.027404
    32  H    3.676532   4.165956   4.844574   4.990019   2.741319
    33  H    6.680068   7.353902   6.841936   5.807333   6.124927
    34  H    5.864267   6.665298   5.534845   4.361089   5.420460
    35  H    5.486479   6.136620   5.700762   4.668729   5.093128
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.533796   0.000000
    28  N    5.243514   4.262210   0.000000
    29  C    4.769812   4.079089   2.416702   0.000000
    30  O    3.656380   2.903509   2.618435   1.197604   0.000000
    31  O    5.503805   5.010106   3.641319   1.314036   2.181150
    32  H    6.389184   5.885873   3.892637   1.927196   3.004717
    33  H    6.016754   5.076717   1.015094   3.307317   3.612507
    34  H    5.295279   4.083657   1.015899   2.749951   2.742572
    35  H    4.386746   3.545241   1.015481   2.532734   2.376002
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957883   0.000000
    33  H    4.442540   4.537497   0.000000
    34  H    3.975991   4.309743   1.638771   0.000000
    35  H    3.807739   4.219251   1.642411   1.631760   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.53D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.836296   -1.618227   -0.427852
      2          6           0        4.115658   -0.437292    0.201625
      3          1           0        5.790858   -1.766455    0.061128
      4          1           0        5.038812   -1.421137   -1.472914
      5          1           0        4.250376   -2.526787   -0.351782
      6          1           0        4.687109    0.473771    0.064161
      7          6           0       -3.044785   -2.897368   -0.228512
      8          6           0       -2.487841   -1.591009    0.321899
      9          1           0       -3.174507   -2.849813   -1.304735
     10          1           0       -3.994955   -3.158782    0.225302
     11          1           0       -2.357499   -3.702118    0.003065
     12          6           0       -3.345616   -0.373634    0.018544
     13          7           0       -1.124979   -1.311130   -0.155812
     14          1           0       -2.444789   -1.643974    1.406522
     15          8           0       -4.645823   -0.476735    0.159843
     16          1           0       -4.928050   -1.352342    0.419131
     17          8           0       -2.866420    0.678997   -0.311261
     18         29           0       -0.580500    0.650140   -0.022786
     19         17           0       -0.164283    2.870439    0.129652
     20          8           0       -0.793352    0.519798    2.042217
     21          8           0       -0.188539    0.592805   -2.063897
     22          1           0       -0.467421    1.381544   -2.526056
     23          1           0       -1.054952   -1.541211   -1.137763
     24          1           0       -0.473803   -1.918873    0.318249
     25          1           0        0.742557    0.473872   -2.263857
     26          1           0       -0.802804    1.392858    2.432946
     27          1           0       -0.151749    0.007638    2.532053
     28          7           0        3.973439   -0.632846    1.672378
     29          6           0        2.725177   -0.203588   -0.351980
     30          8           0        1.756851   -0.184764    0.352468
     31          8           0        2.610498   -0.017597   -1.647722
     32          1           0        3.435718   -0.020970   -2.134076
     33          1           0        4.875879   -0.572868    2.133268
     34          1           0        3.573769   -1.539425    1.896943
     35          1           0        3.364499    0.068056    2.083634
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5813597      0.2196661      0.1932211
 Leave Link  202 at Thu Mar  4 11:22:16 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1926.1246430323 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2632
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.37D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     160
 GePol: Fraction of low-weight points (<1% of avg)   =       6.08%
 GePol: Cavity surface area                          =    349.110 Ang**2
 GePol: Cavity volume                                =    365.407 Ang**3
 Leave Link  301 at Thu Mar  4 11:22:16 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  6.07D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   545   545   545   545   545 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 11:22:17 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 11:22:18 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001034    0.001186   -0.001170 Ang=  -0.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77609681589    
 Leave Link  401 at Thu Mar  4 11:22:28 2021, MaxMem=   805306368 cpu:        43.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20782272.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.55D-15 for   2628.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.60D-15 for   2624    113.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   2628.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.34D-09 for   2127   2117.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.55D-15 for   1143.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.86D-15 for   1800    224.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    371.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.07D-16 for   1701    164.
 E= -2901.19514487983    
 DIIS: error= 1.38D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19514487983     IErMin= 1 ErrMin= 1.38D-03
 ErrMax= 1.38D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 1.27D-02
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 GapD=    0.433 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.70D-04 MaxDP=9.15D-02              OVMax= 1.16D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.47D-04    CP:  1.01D+00
 E= -2901.19975337060     Delta-E=       -0.004608490777 Rises=F Damp=F
 DIIS: error= 3.20D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19975337060     IErMin= 2 ErrMin= 3.20D-04
 ErrMax= 3.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-04 BMatP= 1.27D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03
 Coeff-Com: -0.110D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.110D+00 0.111D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.43D-05 MaxDP=6.10D-03 DE=-4.61D-03 OVMax= 2.84D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.20D-05    CP:  1.01D+00  1.07D+00
 E= -2901.19990244102     Delta-E=       -0.000149070420 Rises=F Damp=F
 DIIS: error= 4.95D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19990244102     IErMin= 2 ErrMin= 3.20D-04
 ErrMax= 4.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-04 BMatP= 4.32D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03
 Coeff-Com: -0.796D-01 0.617D+00 0.462D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.792D-01 0.614D+00 0.465D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.35D-05 MaxDP=4.60D-03 DE=-1.49D-04 OVMax= 1.03D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.82D-05    CP:  1.01D+00  1.08D+00  8.97D-01
 E= -2901.19994129848     Delta-E=       -0.000038857456 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19994129848     IErMin= 4 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 4.17D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com: -0.102D-01 0.295D-01 0.179D+00 0.802D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.101D-01 0.295D-01 0.178D+00 0.802D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.71D-06 MaxDP=3.85D-04 DE=-3.89D-05 OVMax= 6.87D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.19D-06    CP:  1.01D+00  1.08D+00  9.34D-01  1.22D+00
 E= -2901.19994583853     Delta-E=       -0.000004540055 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19994583853     IErMin= 5 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-06 BMatP= 2.43D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com:  0.344D-02-0.525D-01 0.438D-01 0.401D+00 0.604D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.344D-02-0.524D-01 0.438D-01 0.400D+00 0.605D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.06D-06 MaxDP=8.80D-04 DE=-4.54D-06 OVMax= 4.55D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.04D-06    CP:  1.01D+00  1.08D+00  9.63D-01  1.18D+00  9.88D-01
 E= -2901.19994809640     Delta-E=       -0.000002257862 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19994809640     IErMin= 6 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 5.89D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
 Coeff-Com:  0.221D-02-0.150D-01-0.191D-01-0.643D-01 0.102D+00 0.994D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.221D-02-0.150D-01-0.191D-01-0.642D-01 0.102D+00 0.994D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.61D-06 MaxDP=1.99D-04 DE=-2.26D-06 OVMax= 6.54D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.05D-06    CP:  1.01D+00  1.08D+00  9.76D-01  1.22D+00  1.10D+00
                    CP:  1.29D+00
 E= -2901.19995012047     Delta-E=       -0.000002024075 Rises=F Damp=F
 DIIS: error= 1.00D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19995012047     IErMin= 7 ErrMin= 1.00D-04
 ErrMax= 1.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-07 BMatP= 1.34D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03
 Coeff-Com: -0.153D-02 0.237D-01-0.211D-01-0.162D+00-0.274D+00-0.439D-01
 Coeff-Com:  0.148D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.153D-02 0.237D-01-0.211D-01-0.162D+00-0.273D+00-0.438D-01
 Coeff:      0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.33D-06 MaxDP=3.23D-04 DE=-2.02D-06 OVMax= 1.03D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.60D-06    CP:  1.01D+00  1.08D+00  9.78D-01  1.26D+00  1.26D+00
                    CP:  1.82D+00  2.03D+00
 E= -2901.19995282062     Delta-E=       -0.000002700147 Rises=F Damp=F
 DIIS: error= 8.03D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19995282062     IErMin= 8 ErrMin= 8.03D-05
 ErrMax= 8.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-07 BMatP= 9.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.300D-02 0.288D-01 0.529D-02-0.336D-01-0.253D+00-0.951D+00
 Coeff-Com:  0.806D+00 0.140D+01
 Coeff:     -0.300D-02 0.288D-01 0.529D-02-0.336D-01-0.253D+00-0.951D+00
 Coeff:      0.806D+00 0.140D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.96D-06 MaxDP=4.93D-04 DE=-2.70D-06 OVMax= 1.54D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  1.01D+00  1.08D+00  9.81D-01  1.30D+00  1.46D+00
                    CP:  2.46D+00  3.00D+00  2.41D+00
 E= -2901.19995588029     Delta-E=       -0.000003059668 Rises=F Damp=F
 DIIS: error= 5.00D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19995588029     IErMin= 9 ErrMin= 5.00D-05
 ErrMax= 5.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 6.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-03-0.809D-02 0.239D-01 0.137D+00 0.137D+00-0.473D+00
 Coeff-Com: -0.105D+01 0.741D+00 0.149D+01
 Coeff:     -0.133D-03-0.809D-02 0.239D-01 0.137D+00 0.137D+00-0.473D+00
 Coeff:     -0.105D+01 0.741D+00 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.45D-06 MaxDP=6.45D-04 DE=-3.06D-06 OVMax= 1.95D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.40D-06    CP:  1.01D+00  1.08D+00  9.89D-01  1.33D+00  1.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19995800388     Delta-E=       -0.000002123591 Rises=F Damp=F
 DIIS: error= 1.73D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19995800388     IErMin=10 ErrMin= 1.73D-05
 ErrMax= 1.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-08 BMatP= 3.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.999D-03-0.143D-01 0.846D-02 0.751D-01 0.153D+00 0.112D+00
 Coeff-Com: -0.776D+00-0.147D+00 0.718D+00 0.871D+00
 Coeff:      0.999D-03-0.143D-01 0.846D-02 0.751D-01 0.153D+00 0.112D+00
 Coeff:     -0.776D+00-0.147D+00 0.718D+00 0.871D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.60D-06 MaxDP=2.53D-04 DE=-2.12D-06 OVMax= 6.87D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.81D-06    CP:  1.01D+00  1.08D+00  9.93D-01  1.36D+00  1.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
 E= -2901.19995827877     Delta-E=       -0.000000274897 Rises=F Damp=F
 DIIS: error= 9.88D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19995827877     IErMin=11 ErrMin= 9.88D-06
 ErrMax= 9.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 8.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.606D-04 0.245D-03-0.238D-02-0.117D-01-0.934D-02 0.539D-01
 Coeff-Com:  0.914D-01-0.885D-01-0.141D+00 0.215D-01 0.109D+01
 Coeff:      0.606D-04 0.245D-03-0.238D-02-0.117D-01-0.934D-02 0.539D-01
 Coeff:      0.914D-01-0.885D-01-0.141D+00 0.215D-01 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.99D-07 MaxDP=4.58D-05 DE=-2.75D-07 OVMax= 1.24D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.79D-07    CP:  1.01D+00  1.08D+00  9.93D-01  1.36D+00  1.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.16D+00
 E= -2901.19995831080     Delta-E=       -0.000000032029 Rises=F Damp=F
 DIIS: error= 8.82D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19995831080     IErMin=12 ErrMin= 8.82D-06
 ErrMax= 8.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-03 0.379D-02-0.250D-02-0.216D-01-0.406D-01-0.203D-01
 Coeff-Com:  0.221D+00 0.188D-01-0.214D+00-0.219D+00 0.238D+00 0.104D+01
 Coeff:     -0.250D-03 0.379D-02-0.250D-02-0.216D-01-0.406D-01-0.203D-01
 Coeff:      0.221D+00 0.188D-01-0.214D+00-0.219D+00 0.238D+00 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.86D-07 MaxDP=3.66D-05 DE=-3.20D-08 OVMax= 7.74D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  1.01D+00  1.08D+00  9.93D-01  1.36D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.23D+00  1.66D+00
 E= -2901.19995833292     Delta-E=       -0.000000022114 Rises=F Damp=F
 DIIS: error= 7.69D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19995833292     IErMin=13 ErrMin= 7.69D-06
 ErrMax= 7.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-09 BMatP= 1.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.629D-04-0.185D-03 0.187D-02 0.111D-01 0.909D-02-0.453D-01
 Coeff-Com: -0.956D-01 0.806D-01 0.140D+00-0.407D-02-0.105D+01-0.820D-01
 Coeff-Com:  0.204D+01
 Coeff:     -0.629D-04-0.185D-03 0.187D-02 0.111D-01 0.909D-02-0.453D-01
 Coeff:     -0.956D-01 0.806D-01 0.140D+00-0.407D-02-0.105D+01-0.820D-01
 Coeff:      0.204D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.59D-07 MaxDP=7.83D-05 DE=-2.21D-08 OVMax= 2.12D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.85D-07    CP:  1.01D+00  1.08D+00  9.93D-01  1.36D+00  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.33D+00  2.90D+00  3.00D+00
 E= -2901.19995837055     Delta-E=       -0.000000037638 Rises=F Damp=F
 DIIS: error= 5.09D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19995837055     IErMin=14 ErrMin= 5.09D-06
 ErrMax= 5.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 7.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-03-0.323D-02 0.236D-02 0.222D-01 0.365D-01 0.675D-02
 Coeff-Com: -0.228D+00 0.136D-01 0.238D+00 0.188D+00-0.643D+00-0.100D+01
 Coeff-Com:  0.839D+00 0.153D+01
 Coeff:      0.184D-03-0.323D-02 0.236D-02 0.222D-01 0.365D-01 0.675D-02
 Coeff:     -0.228D+00 0.136D-01 0.238D+00 0.188D+00-0.643D+00-0.100D+01
 Coeff:      0.839D+00 0.153D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.77D-07 MaxDP=9.67D-05 DE=-3.76D-08 OVMax= 2.74D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.41D-07    CP:  1.01D+00  1.08D+00  9.93D-01  1.36D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.42D+00  3.00D+00  3.00D+00  2.60D+00
 E= -2901.19995839709     Delta-E=       -0.000000026534 Rises=F Damp=F
 DIIS: error= 1.99D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19995839709     IErMin=15 ErrMin= 1.99D-06
 ErrMax= 1.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 4.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03-0.167D-02 0.485D-03 0.719D-02 0.163D-01 0.252D-01
 Coeff-Com: -0.875D-01-0.275D-01 0.736D-01 0.105D+00 0.934D-01-0.532D+00
 Coeff-Com: -0.437D+00 0.888D+00 0.877D+00
 Coeff:      0.124D-03-0.167D-02 0.485D-03 0.719D-02 0.163D-01 0.252D-01
 Coeff:     -0.875D-01-0.275D-01 0.736D-01 0.105D+00 0.934D-01-0.532D+00
 Coeff:     -0.437D+00 0.888D+00 0.877D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.56D-07 MaxDP=5.12D-05 DE=-2.65D-08 OVMax= 1.45D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.01D+00  1.08D+00  9.93D-01  1.36D+00  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
 E= -2901.19995840238     Delta-E=       -0.000000005290 Rises=F Damp=F
 DIIS: error= 7.82D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19995840238     IErMin=16 ErrMin= 7.82D-07
 ErrMax= 7.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.422D-05 0.236D-03-0.376D-03-0.299D-02-0.305D-02 0.737D-02
 Coeff-Com:  0.243D-01-0.129D-01-0.308D-01-0.946D-02 0.175D+00 0.625D-01
 Coeff-Com: -0.332D+00-0.703D-01 0.287D+00 0.906D+00
 Coeff:     -0.422D-05 0.236D-03-0.376D-03-0.299D-02-0.305D-02 0.737D-02
 Coeff:      0.243D-01-0.129D-01-0.308D-01-0.946D-02 0.175D+00 0.625D-01
 Coeff:     -0.332D+00-0.703D-01 0.287D+00 0.906D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.40D-05 DE=-5.29D-09 OVMax= 3.76D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.87D-08    CP:  1.01D+00  1.08D+00  9.93D-01  1.36D+00  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.32D+00
 E= -2901.19995840288     Delta-E=       -0.000000000506 Rises=F Damp=F
 DIIS: error= 4.53D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19995840288     IErMin=17 ErrMin= 4.53D-07
 ErrMax= 4.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-11 BMatP= 2.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-04 0.295D-03-0.240D-03-0.202D-02-0.321D-02 0.158D-03
 Coeff-Com:  0.197D-01-0.187D-02-0.209D-01-0.158D-01 0.593D-01 0.913D-01
 Coeff-Com: -0.783D-01-0.144D+00 0.412D-02 0.371D+00 0.721D+00
 Coeff:     -0.165D-04 0.295D-03-0.240D-03-0.202D-02-0.321D-02 0.158D-03
 Coeff:      0.197D-01-0.187D-02-0.209D-01-0.158D-01 0.593D-01 0.913D-01
 Coeff:     -0.783D-01-0.144D+00 0.412D-02 0.371D+00 0.721D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.12D-08 MaxDP=2.80D-06 DE=-5.06D-10 OVMax= 5.91D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.01D+00  1.08D+00  9.93D-01  1.36D+00  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.40D+00  1.11D+00
 E= -2901.19995840285     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 3.96D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2901.19995840288     IErMin=18 ErrMin= 3.96D-07
 ErrMax= 3.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 5.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-06-0.273D-04 0.143D-04 0.483D-03 0.283D-03-0.114D-02
 Coeff-Com: -0.342D-02 0.226D-02 0.434D-02 0.833D-03-0.280D-01-0.443D-02
 Coeff-Com:  0.586D-01-0.123D-02-0.568D-01-0.149D+00 0.685D-01 0.111D+01
 Coeff:      0.164D-06-0.273D-04 0.143D-04 0.483D-03 0.283D-03-0.114D-02
 Coeff:     -0.342D-02 0.226D-02 0.434D-02 0.833D-03-0.280D-01-0.443D-02
 Coeff:      0.586D-01-0.123D-02-0.568D-01-0.149D+00 0.685D-01 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=1.62D-06 DE= 2.91D-11 OVMax= 3.06D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.78D-09    CP:  1.01D+00  1.08D+00  9.93D-01  1.36D+00  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.43D+00  1.18D+00  1.71D+00
 E= -2901.19995840290     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 3.65D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19995840290     IErMin=19 ErrMin= 3.65D-07
 ErrMax= 3.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 2.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.753D-05-0.137D-03 0.121D-03 0.944D-03 0.157D-02 0.218D-04
 Coeff-Com: -0.940D-02 0.752D-03 0.101D-01 0.723D-02-0.289D-01-0.461D-01
 Coeff-Com:  0.341D-01 0.766D-01 0.828D-02-0.172D+00-0.431D+00-0.276D+00
 Coeff-Com:  0.182D+01
 Coeff:      0.753D-05-0.137D-03 0.121D-03 0.944D-03 0.157D-02 0.218D-04
 Coeff:     -0.940D-02 0.752D-03 0.101D-01 0.723D-02-0.289D-01-0.461D-01
 Coeff:      0.341D-01 0.766D-01 0.828D-02-0.172D+00-0.431D+00-0.276D+00
 Coeff:      0.182D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.31D-08 MaxDP=2.44D-06 DE=-5.00D-11 OVMax= 6.06D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.93D-09    CP:  1.01D+00  1.08D+00  9.93D-01  1.36D+00  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.45D+00  1.31D+00  2.74D+00  2.54D+00
 E= -2901.19995840305     Delta-E=       -0.000000000149 Rises=F Damp=F
 DIIS: error= 2.91D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19995840305     IErMin=20 ErrMin= 2.91D-07
 ErrMax= 2.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 1.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-05 0.229D-05 0.323D-04-0.340D-03 0.874D-04 0.112D-02
 Coeff-Com:  0.178D-02-0.227D-02-0.249D-02 0.532D-03 0.232D-01-0.958D-02
 Coeff-Com: -0.593D-01 0.291D-01 0.743D-01 0.131D+00-0.261D+00-0.160D+01
 Coeff-Com:  0.644D+00 0.203D+01
 Coeff:      0.116D-05 0.229D-05 0.323D-04-0.340D-03 0.874D-04 0.112D-02
 Coeff:      0.178D-02-0.227D-02-0.249D-02 0.532D-03 0.232D-01-0.958D-02
 Coeff:     -0.593D-01 0.291D-01 0.743D-01 0.131D+00-0.261D+00-0.160D+01
 Coeff:      0.644D+00 0.203D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.41D-08 MaxDP=4.62D-06 DE=-1.49D-10 OVMax= 1.24D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19995840313     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19995840313     IErMin=20 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-12 BMatP= 1.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-04-0.407D-04-0.312D-03-0.395D-03 0.211D-03 0.305D-02
 Coeff-Com: -0.748D-03-0.360D-02-0.144D-02 0.140D-01 0.149D-01-0.183D-01
 Coeff-Com: -0.281D-01 0.151D-02 0.872D-01 0.189D+00 0.266D-01-0.974D+00
 Coeff-Com:  0.228D+00 0.146D+01
 Coeff:      0.269D-04-0.407D-04-0.312D-03-0.395D-03 0.211D-03 0.305D-02
 Coeff:     -0.748D-03-0.360D-02-0.144D-02 0.140D-01 0.149D-01-0.183D-01
 Coeff:     -0.281D-01 0.151D-02 0.872D-01 0.189D+00 0.266D-01-0.974D+00
 Coeff:      0.228D+00 0.146D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.01D-08 MaxDP=3.08D-06 DE=-7.46D-11 OVMax= 8.60D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.99D-08    CP:  1.00D+00
 E= -2901.19995840307     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 4.05D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19995840313     IErMin=20 ErrMin= 4.05D-08
 ErrMax= 4.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-13 BMatP= 3.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.471D-05 0.352D-04-0.216D-04-0.246D-03-0.506D-04 0.315D-03
 Coeff-Com:  0.150D-03 0.250D-05-0.275D-02 0.307D-02 0.997D-02-0.939D-02
 Coeff-Com: -0.154D-01-0.149D-01 0.847D-01 0.344D+00-0.322D+00-0.367D+00
 Coeff-Com:  0.294D+00 0.996D+00
 Coeff:     -0.471D-05 0.352D-04-0.216D-04-0.246D-03-0.506D-04 0.315D-03
 Coeff:      0.150D-03 0.250D-05-0.275D-02 0.307D-02 0.997D-02-0.939D-02
 Coeff:     -0.154D-01-0.149D-01 0.847D-01 0.344D+00-0.322D+00-0.367D+00
 Coeff:      0.294D+00 0.996D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.63D-09 MaxDP=6.26D-07 DE= 5.28D-11 OVMax= 1.88D-06

 Error on total polarization charges =  0.01188
 SCF Done:  E(UBHandHLYP) =  -2901.19995840     A.U. after   22 cycles
            NFock= 22  Conv=0.66D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896902856043D+03 PE=-1.070714157622D+04 EE= 2.982914118739D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Mar  4 11:47:54 2021, MaxMem=   805306368 cpu:      6102.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 Leave Link  701 at Thu Mar  4 11:48:03 2021, MaxMem=   805306368 cpu:        33.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 11:48:03 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 11:50:17 2021, MaxMem=   805306368 cpu:       537.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.42696496D+00-6.41902464D+00 2.33481317D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000122218   -0.000192994    0.000067831
      2        6          -0.000040603    0.000390305    0.000133795
      3        1          -0.000124611    0.000068029   -0.000024247
      4        1          -0.000099653    0.000209872   -0.000065330
      5        1           0.000098068    0.000074811   -0.000060161
      6        1          -0.000038677   -0.000144178    0.000307207
      7        6          -0.000031442    0.000085428   -0.000170338
      8        6           0.000049798   -0.000050945    0.000335517
      9        1          -0.000043554   -0.000039982    0.000061677
     10        1           0.000017969   -0.000040831   -0.000026788
     11        1           0.000001991    0.000000872   -0.000021170
     12        6          -0.000342845   -0.000153339   -0.000483356
     13        7          -0.000059922   -0.000319015    0.000010524
     14        1          -0.000003099    0.000060881   -0.000016887
     15        8           0.000154913    0.000124267    0.000118017
     16        1           0.000037964   -0.000056227    0.000043629
     17        8          -0.000467748    0.000102928    0.000330710
     18       29           0.000309798   -0.000206606   -0.000115705
     19       17          -0.000118916    0.000666893    0.000071606
     20        8          -0.000610086    0.000183175   -0.001020257
     21        8          -0.000483051    0.000065533    0.000415175
     22        1           0.000298939   -0.000076706    0.000062259
     23        1          -0.000021027   -0.000074573   -0.000021790
     24        1          -0.000008502    0.000006647   -0.000001927
     25        1          -0.000087940    0.000300984   -0.000026810
     26        1           0.000003703   -0.000014219    0.000105507
     27        1           0.000073862    0.000056688    0.000299268
     28        7          -0.000113116   -0.000099364   -0.000390173
     29        6           0.001064181    0.000992766    0.001348801
     30        8           0.000215344   -0.000786968   -0.000443345
     31        8           0.000102314   -0.000617721   -0.000615581
     32        1           0.000293075   -0.000109942   -0.000127285
     33        1           0.000125042   -0.000067069   -0.000048279
     34        1          -0.000057944   -0.000288583    0.000051029
     35        1           0.000027993   -0.000050815   -0.000083123
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001348801 RMS     0.000312594
 Leave Link  716 at Thu Mar  4 11:50:17 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005876260 RMS     0.000747436
 Search for a local minimum.
 Step number   2 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .74744D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2
 DE=  5.07D-05 DEPred=-6.89D-05 R=-7.35D-01
 Trust test=-7.35D-01 RLast= 1.04D-01 DXMaxT set to 1.50D-01
 ITU= -1  0
     Eigenvalues ---    0.00248   0.00420   0.00462   0.00499   0.00501
     Eigenvalues ---    0.00507   0.00584   0.00776   0.00987   0.01078
     Eigenvalues ---    0.01308   0.01356   0.01462   0.01561   0.01743
     Eigenvalues ---    0.02008   0.02664   0.02725   0.02855   0.02886
     Eigenvalues ---    0.03833   0.04079   0.04165   0.04400   0.04686
     Eigenvalues ---    0.04721   0.05432   0.05485   0.05568   0.05572
     Eigenvalues ---    0.05751   0.05781   0.05824   0.06080   0.06282
     Eigenvalues ---    0.09980   0.11615   0.11710   0.11823   0.12027
     Eigenvalues ---    0.12827   0.13144   0.13205   0.13411   0.15518
     Eigenvalues ---    0.15909   0.15971   0.15993   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16379   0.17005
     Eigenvalues ---    0.18068   0.18330   0.20105   0.22084   0.24165
     Eigenvalues ---    0.24913   0.24994   0.25000   0.25000   0.30077
     Eigenvalues ---    0.30257   0.30377   0.30749   0.33365   0.35185
     Eigenvalues ---    0.35392   0.35405   0.35471   0.35491   0.35556
     Eigenvalues ---    0.35596   0.35601   0.35692   0.44437   0.45009
     Eigenvalues ---    0.45194   0.45802   0.46108   0.50580   0.55236
     Eigenvalues ---    0.56086   0.56247   0.56390   0.56399   0.58807
     Eigenvalues ---    0.63914   0.65017   1.03485   1.04981
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-1.42189693D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC= -5.07D-05 SmlDif=  1.00D-05
 RMS Error=  0.1392543283D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.35773    0.64227
 Iteration  1 RMS(Cart)=  0.12717003 RMS(Int)=  0.00352825
 Iteration  2 RMS(Cart)=  0.00969825 RMS(Int)=  0.00001496
 Iteration  3 RMS(Cart)=  0.00004280 RMS(Int)=  0.00000591
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000591
 ITry= 1 IFail=0 DXMaxC= 5.12D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87224   0.00027   0.00073  -0.00188  -0.00115   2.87109
    R2        2.04603   0.00011   0.00055  -0.00154  -0.00099   2.04504
    R3        2.04581   0.00004  -0.00011   0.00037   0.00026   2.04607
    R4        2.04804   0.00011   0.00029  -0.00077  -0.00048   2.04756
    R5        2.04884   0.00010   0.00001   0.00008   0.00009   2.04893
    R6        2.81663  -0.00051  -0.00048   0.00088   0.00040   2.81703
    R7        2.86250   0.00027   0.00082  -0.00213  -0.00132   2.86119
    R8        2.87817   0.00004  -0.00006   0.00022   0.00017   2.87833
    R9        2.05046  -0.00006  -0.00004   0.00006   0.00002   2.05048
   R10        2.05025  -0.00001  -0.00002   0.00006   0.00004   2.05028
   R11        2.04720   0.00000  -0.00002   0.00004   0.00003   2.04723
   R12        2.87201  -0.00036  -0.00009  -0.00015  -0.00024   2.87178
   R13        2.77985  -0.00053  -0.00031   0.00040   0.00009   2.77993
   R14        2.05369  -0.00002   0.00003  -0.00012  -0.00008   2.05361
   R15        2.47917   0.00021   0.00008  -0.00012  -0.00004   2.47913
   R16        2.27273   0.00001   0.00001  -0.00003  -0.00002   2.27271
   R17        3.85464  -0.00054  -0.00006  -0.00134  -0.00139   3.85325
   R18        1.91046   0.00001   0.00005  -0.00014  -0.00009   1.91037
   R19        1.90677   0.00001   0.00017  -0.00050  -0.00033   1.90643
   R20        1.80622  -0.00003  -0.00003   0.00008   0.00004   1.80626
   R21        4.27855  -0.00063  -0.00032  -0.00096  -0.00128   4.27727
   R22        3.93069  -0.00066  -0.00023  -0.00134  -0.00157   3.92912
   R23        3.92911  -0.00075  -0.00227   0.00454   0.00226   3.93137
   R24        1.80762   0.00006  -0.00016   0.00052   0.00036   1.80798
   R25        1.80655   0.00013   0.00114  -0.00333  -0.00220   1.80435
   R26        1.80612   0.00012  -0.00006   0.00025   0.00019   1.80631
   R27        1.81361  -0.00126   0.00019  -0.00137  -0.00119   1.81243
   R28        3.83124  -0.00134  -0.00041  -0.01042  -0.01083   3.82041
   R29        1.91825  -0.00013  -0.00063   0.00181   0.00117   1.91942
   R30        1.91977  -0.00027  -0.00097   0.00269   0.00172   1.92150
   R31        1.91898   0.00002   0.00055  -0.00162  -0.00107   1.91791
   R32        2.26314  -0.00007   0.00077  -0.00233  -0.00156   2.26158
   R33        2.48317   0.00077   0.00052  -0.00112  -0.00060   2.48256
   R34        1.81014  -0.00019  -0.00073   0.00207   0.00134   1.81148
    A1        1.91489   0.00009  -0.00165   0.00518   0.00353   1.91842
    A2        1.92520   0.00033   0.00116  -0.00273  -0.00157   1.92363
    A3        1.94546  -0.00010   0.00079  -0.00265  -0.00186   1.94360
    A4        1.87127  -0.00017   0.00059  -0.00204  -0.00145   1.86982
    A5        1.90728  -0.00001   0.00016  -0.00056  -0.00039   1.90689
    A6        1.89812  -0.00015  -0.00106   0.00280   0.00174   1.89986
    A7        1.92889   0.00002   0.00056  -0.00102  -0.00046   1.92842
    A8        1.93047   0.00030   0.00043  -0.00063  -0.00019   1.93027
    A9        1.98640   0.00023   0.00159  -0.00370  -0.00212   1.98428
   A10        1.86048  -0.00027  -0.00346   0.00848   0.00501   1.86549
   A11        1.88372   0.00005   0.00108  -0.00323  -0.00215   1.88157
   A12        1.86846  -0.00038  -0.00056   0.00092   0.00036   1.86881
   A13        1.94397  -0.00008  -0.00028   0.00060   0.00032   1.94429
   A14        1.95601  -0.00001   0.00029  -0.00087  -0.00058   1.95542
   A15        1.90489   0.00004  -0.00009   0.00039   0.00030   1.90519
   A16        1.89730   0.00003   0.00013  -0.00040  -0.00026   1.89704
   A17        1.89698   0.00001   0.00001  -0.00004  -0.00003   1.89695
   A18        1.86211   0.00002  -0.00006   0.00033   0.00027   1.86238
   A19        1.99163   0.00062   0.00072  -0.00128  -0.00056   1.99107
   A20        1.96559   0.00025  -0.00034   0.00117   0.00083   1.96642
   A21        1.91066  -0.00017   0.00021   0.00024   0.00045   1.91110
   A22        1.88144  -0.00099  -0.00124   0.00100  -0.00023   1.88121
   A23        1.83444   0.00003  -0.00001   0.00005   0.00004   1.83448
   A24        1.87201   0.00024   0.00069  -0.00128  -0.00059   1.87142
   A25        2.06566   0.00029   0.00047  -0.00107  -0.00060   2.06506
   A26        2.13050  -0.00070  -0.00052   0.00050  -0.00002   2.13047
   A27        2.08656   0.00041  -0.00001   0.00054   0.00053   2.08710
   A28        1.99222  -0.00096  -0.00094   0.00115   0.00021   1.99243
   A29        1.91378   0.00027  -0.00039   0.00105   0.00066   1.91444
   A30        1.90788   0.00030   0.00113  -0.00237  -0.00124   1.90664
   A31        1.83763   0.00002  -0.00030  -0.00023  -0.00053   1.83710
   A32        1.95651   0.00053   0.00115  -0.00181  -0.00066   1.95585
   A33        1.84893  -0.00011  -0.00076   0.00253   0.00178   1.85070
   A34        1.97561   0.00010   0.00027  -0.00059  -0.00032   1.97529
   A35        1.54797   0.00006   0.00201  -0.00600  -0.00398   1.54399
   A36        1.53057  -0.00060   0.00073  -0.00329  -0.00255   1.52802
   A37        1.58422   0.00008  -0.00082   0.00318   0.00236   1.58657
   A38        1.62931   0.00048  -0.00093   0.00388   0.00295   1.63226
   A39        1.92767   0.00003  -0.00088   0.00303   0.00214   1.92981
   A40        2.06415   0.00040  -0.00151   0.00572   0.00420   2.06835
   A41        1.86117  -0.00017  -0.00127   0.00390   0.00261   1.86378
   A42        1.97897   0.00157   0.00100   0.00018   0.00118   1.98014
   A43        1.97235  -0.00436  -0.00629   0.00858   0.00228   1.97463
   A44        1.85939   0.00148   0.00237  -0.00485  -0.00249   1.85690
   A45        2.60721  -0.00588  -0.00314   0.00102  -0.00212   2.60510
   A46        1.93418   0.00001  -0.00218   0.00662   0.00444   1.93862
   A47        1.95276   0.00020   0.00232  -0.00641  -0.00409   1.94867
   A48        1.94581  -0.00019  -0.00146   0.00381   0.00235   1.94816
   A49        1.87771  -0.00003   0.00001   0.00016   0.00017   1.87788
   A50        1.88435   0.00003   0.00044  -0.00147  -0.00103   1.88333
   A51        1.86555  -0.00003   0.00097  -0.00304  -0.00207   1.86348
   A52        2.12899   0.00030  -0.00181   0.00584   0.00403   2.13302
   A53        2.05142   0.00079   0.00303  -0.00799  -0.00496   2.04646
   A54        2.10277  -0.00109  -0.00124   0.00214   0.00090   2.10367
   A55        1.99807  -0.00294  -0.00423   0.00567   0.00144   1.99951
   A56        2.26568   0.00126   0.00121  -0.00120   0.00000   2.26568
   A57        2.00974   0.00159   0.00265  -0.00492  -0.00227   2.00747
   A58        3.15988  -0.00012  -0.00019   0.00059   0.00040   3.16028
   A59        3.21353   0.00056  -0.00175   0.00706   0.00530   3.21883
   A60        3.05815   0.00024  -0.00142   0.01076   0.00934   3.06749
   A61        3.03888  -0.00059  -0.00972   0.01290   0.00314   3.04202
    D1        1.08634  -0.00010   0.00949  -0.02901  -0.01953   1.06681
    D2       -0.96986   0.00004   0.01315  -0.03847  -0.02532  -0.99518
    D3       -3.07402   0.00015   0.01245  -0.03662  -0.02417  -3.09818
    D4       -0.97129  -0.00014   0.00907  -0.02803  -0.01895  -0.99024
    D5       -3.02749   0.00000   0.01274  -0.03748  -0.02474  -3.05224
    D6        1.15154   0.00010   0.01204  -0.03563  -0.02359   1.12795
    D7       -3.08179  -0.00012   0.00909  -0.02794  -0.01885  -3.10064
    D8        1.14520   0.00002   0.01276  -0.03740  -0.02464   1.12056
    D9       -0.95896   0.00013   0.01206  -0.03555  -0.02349  -0.98245
   D10        1.20534   0.00000   0.00361  -0.01067  -0.00706   1.19828
   D11       -0.89030  -0.00011   0.00354  -0.01110  -0.00756  -0.89786
   D12       -2.97844  -0.00008   0.00173  -0.00548  -0.00374  -2.98219
   D13       -0.89230  -0.00003   0.00479  -0.01424  -0.00945  -0.90175
   D14       -2.98794  -0.00013   0.00473  -0.01468  -0.00995  -2.99789
   D15        1.20710  -0.00011   0.00291  -0.00905  -0.00614   1.20097
   D16       -2.90476   0.00023   0.00548  -0.01504  -0.00957  -2.91432
   D17        1.28279   0.00012   0.00541  -0.01548  -0.01007   1.27272
   D18       -0.80535   0.00015   0.00360  -0.00985  -0.00625  -0.81160
   D19        2.15090   0.00010  -0.01061   0.02590   0.01529   2.16619
   D20       -0.99209  -0.00049  -0.01418   0.02204   0.00786  -0.98423
   D21       -1.98458   0.00032  -0.00801   0.01972   0.01171  -1.97288
   D22        1.15562  -0.00027  -0.01158   0.01586   0.00427   1.15989
   D23        0.01229  -0.00016  -0.01178   0.02842   0.01664   0.02893
   D24       -3.13070  -0.00075  -0.01535   0.02456   0.00921  -3.12149
   D25        1.01354  -0.00031  -0.00057   0.00124   0.00067   1.01422
   D26       -1.13877   0.00034   0.00081  -0.00005   0.00076  -1.13801
   D27        3.06356   0.00000   0.00002   0.00066   0.00067   3.06424
   D28       -1.11636  -0.00029  -0.00075   0.00195   0.00120  -1.11515
   D29        3.01451   0.00037   0.00063   0.00066   0.00130   3.01581
   D30        0.93366   0.00002  -0.00016   0.00137   0.00120   0.93487
   D31        3.10810  -0.00033  -0.00079   0.00183   0.00103   3.10914
   D32        0.95579   0.00032   0.00059   0.00054   0.00113   0.95691
   D33       -1.12506  -0.00002  -0.00021   0.00124   0.00103  -1.12403
   D34        0.75514   0.00011  -0.00422   0.01389   0.00967   0.76482
   D35       -2.41945  -0.00009  -0.00630   0.01312   0.00682  -2.41263
   D36        2.95237   0.00010  -0.00512   0.01529   0.01017   2.96254
   D37       -0.22223  -0.00010  -0.00720   0.01452   0.00732  -0.21491
   D38       -1.33822  -0.00005  -0.00488   0.01430   0.00942  -1.32880
   D39        1.77037  -0.00026  -0.00696   0.01352   0.00656   1.77693
   D40        2.78237  -0.00033  -0.00321  -0.00058  -0.00379   2.77858
   D41        0.72578   0.00007  -0.00195  -0.00176  -0.00371   0.72207
   D42       -1.29402  -0.00012  -0.00146  -0.00405  -0.00551  -1.29953
   D43        0.56984  -0.00056  -0.00296  -0.00051  -0.00347   0.56637
   D44       -1.48674  -0.00015  -0.00170  -0.00169  -0.00339  -1.49014
   D45        2.77664  -0.00034  -0.00121  -0.00398  -0.00520   2.77144
   D46       -1.39762  -0.00023  -0.00269  -0.00043  -0.00312  -1.40074
   D47        2.82898   0.00017  -0.00144  -0.00161  -0.00305   2.82593
   D48        0.80918  -0.00002  -0.00095  -0.00390  -0.00485   0.80433
   D49       -0.03754  -0.00007  -0.00143   0.00135  -0.00008  -0.03762
   D50        3.13620   0.00015   0.00061   0.00211   0.00272   3.13891
   D51        1.09262   0.00039   0.00450  -0.00478  -0.00028   1.09233
   D52       -2.15734  -0.00023  -0.00512   0.00816   0.00304  -2.15430
   D53       -3.09085   0.00018   0.00327  -0.00297   0.00030  -3.09056
   D54       -0.05763  -0.00044  -0.00635   0.00997   0.00362  -0.05401
   D55       -1.08860   0.00032   0.00277  -0.00098   0.00178  -1.08682
   D56        1.94463  -0.00030  -0.00686   0.01195   0.00510   1.94973
   D57       -2.90005   0.00001  -0.00159   0.00267   0.00109  -2.89895
   D58        1.23308  -0.00010   0.00213  -0.00999  -0.00785   1.22523
   D59        0.15673   0.00025  -0.00306   0.01342   0.01037   0.16710
   D60       -1.99333   0.00015   0.00066   0.00077   0.00143  -1.99191
   D61       -0.46799   0.00010   0.00780  -0.02762  -0.01985  -0.48785
   D62        1.65574  -0.00024   0.00359  -0.02028  -0.01668   1.63906
   D63       -2.60577   0.00003   0.01486  -0.04604  -0.03120  -2.63697
   D64       -0.48203  -0.00031   0.01065  -0.03869  -0.02803  -0.51007
   D65        2.43919   0.00008   0.00869  -0.02821  -0.01950   2.41970
   D66       -1.72575  -0.00010   0.00778  -0.02795  -0.02017  -1.74592
   D67       -0.61895  -0.00016   0.01011  -0.03896  -0.02884  -0.64779
   D68        1.49929  -0.00034   0.00921  -0.03871  -0.02951   1.46978
   D69        0.24914  -0.00140   0.00239  -0.03671  -0.03431   0.21483
   D70        2.43364  -0.00122   0.00122  -0.03433  -0.03313   2.40051
   D71       -0.12570  -0.00130  -0.02045  -0.09363  -0.11409  -0.23979
   D72       -3.10886  -0.00064  -0.01763  -0.08964  -0.10726   3.06707
   D73       -3.03758   0.00030   0.00020   0.00862   0.00881  -3.02876
   D74       -0.03027  -0.00022  -0.00222   0.00541   0.00319  -0.02708
   D75        0.10265  -0.00029  -0.00331   0.00482   0.00151   0.10416
   D76        3.10995  -0.00080  -0.00574   0.00162  -0.00411   3.10584
         Item               Value     Threshold  Converged?
 Maximum Force            0.005876     0.000450     NO 
 RMS     Force            0.000747     0.000300     NO 
 Maximum Displacement     0.511892     0.001800     NO 
 RMS     Displacement     0.134503     0.001200     NO 
 Predicted change in Energy=-1.661861D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 11:50:17 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.816218    1.656381   -0.363257
      2          6           0       -4.171399    0.389068    0.171951
      3          1           0       -5.796437    1.785450    0.076791
      4          1           0       -4.954790    1.582016   -1.434507
      5          1           0       -4.210342    2.528574   -0.148275
      6          1           0       -4.768005   -0.478622   -0.086433
      7          6           0        3.177579    2.870379   -0.304457
      8          6           0        2.561419    1.610390    0.289475
      9          1           0        3.306882    2.779709   -1.377970
     10          1           0        4.138049    3.103717    0.142979
     11          1           0        2.527263    3.713111   -0.103126
     12          6           0        3.364937    0.346493    0.031900
     13          7           0        1.188361    1.373968   -0.182633
     14          1           0        2.518237    1.703016    1.371382
     15          8           0        4.666958    0.394713    0.185186
     16          1           0        4.985932    1.264138    0.421771
     17          8           0        2.840698   -0.693103   -0.269470
     18         29           0        0.559914   -0.556092    0.011396
     19         17           0        0.028389   -2.744462    0.238691
     20          8           0        0.778523   -0.361454    2.069891
     21          8           0        0.180764   -0.544292   -2.034121
     22          1           0        0.442732   -1.351333   -2.474261
     23          1           0        1.128877    1.574984   -1.171583
     24          1           0        0.564103    2.023247    0.271791
     25          1           0       -0.745050   -0.409205   -2.245036
     26          1           0        0.751909   -1.218976    2.493332
     27          1           0        0.166152    0.198487    2.542278
     28          7           0       -4.089222    0.430543    1.659817
     29          6           0       -2.767346    0.156019   -0.344521
     30          8           0       -1.833486    0.010493    0.389648
     31          8           0       -2.605865    0.107837   -1.647384
     32          1           0       -3.410538    0.203683   -2.159455
     33          1           0       -5.012711    0.370529    2.078433
     34          1           0       -3.658370    1.291145    1.987897
     35          1           0       -3.530782   -0.334214    2.024973
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519316   0.000000
     3  H    1.082187   2.144687   0.000000
     4  H    1.082732   2.148844   1.741773   0.000000
     5  H    1.083523   2.163688   1.765951   1.761978   0.000000
     6  H    2.153415   1.084245   2.492055   2.469499   3.059092
     7  C    8.085669   7.771188   9.047397   8.310976   7.397473
     8  C    7.406599   6.843704   8.362394   7.711441   6.847733
     9  H    8.262945   8.002631   9.272286   8.348227   7.621278
    10  H    9.084599   8.741686  10.021787   9.353275   8.373246
    11  H    7.630500   7.483115   8.545890   7.892735   6.841089
    12  C    8.294773   7.537758   9.273801   8.537841   7.885353
    13  N    6.013930   5.461025   7.001716   6.272861   5.520896
    14  H    7.536934   6.922162   8.415258   7.983344   6.947279
    15  O    9.582443   8.838369  10.555971   9.829096   9.136247
    16  H    9.841355   9.202438  10.800474  10.117547   9.300280
    17  O    8.009821   7.108829   8.992398   8.203847   7.753132
    18  Cu   5.825650   4.827466   6.774237   6.088851   5.682957
    19  Cl   6.572669   5.240390   7.380712   6.808089   6.776540
    20  O    6.425962   5.354175   7.198037   6.994909   6.177483
    21  O    5.710042   4.967820   6.753560   5.590585   5.681614
    22  H    6.415547   5.596574   7.434682   6.230479   6.489606
    23  H    6.000347   5.595034   7.040078   6.089350   5.519398
    24  H    5.430077   5.010538   6.367970   5.793472   4.819454
    25  H    4.937828   4.268365   5.976947   4.726926   5.003519
    26  H    6.887076   5.675701   7.599150   7.472609   6.756194
    27  H    5.949084   4.946628   6.644513   6.629707   5.641107
    28  N    2.474678   1.490711   2.693757   3.413200   2.772291
    29  C    2.539550   1.514074   3.465247   2.829567   2.783841
    30  O    3.488911   2.378350   4.353542   3.942051   3.504217
    31  O    2.988750   2.416602   3.995861   2.781361   3.268278
    32  H    2.704181   2.459416   3.632532   2.193186   3.176421
    33  H    2.766564   2.083945   2.573480   3.716424   3.202996
    34  H    2.646117   2.091555   2.909981   3.671261   2.529650
    35  H    3.364292   2.089789   3.663547   4.203301   3.657918
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.625292   0.000000
     8  C    7.630580   1.523149   0.000000
     9  H    8.802761   1.085066   2.168731   0.000000
    10  H    9.602270   1.084964   2.176522   1.763265   0.000000
    11  H    8.413790   1.083348   2.139331   1.761894   1.739701
    12  C    8.175547   2.553085   1.519678   2.812765   2.865715
    13  N    6.238562   2.492203   1.471078   2.809460   3.434925
    14  H    7.744295   2.146138   1.086723   3.056168   2.468750
    15  O    9.479189   2.930345   2.433524   3.159347   2.760476
    16  H    9.921430   2.525382   2.452683   2.890541   2.044671
    17  O    7.613926   3.579541   2.386733   3.675122   4.033494
    18  Cu   5.329381   4.323499   2.962600   4.539134   5.120016
    19  Cl   5.314615   6.460561   5.038210   6.624090   7.148402
    20  O    5.952095   4.673087   3.199495   5.305398   5.196808
    21  O    5.318658   4.861340   3.963493   4.610004   5.805846
    22  H    5.797856   5.478166   4.571530   5.144971   6.352384
    23  H    6.337828   2.574323   2.046490   2.497532   3.622184
    24  H    5.900767   2.807126   2.039617   3.288888   3.735920
    25  H    4.566022   5.468870   4.629822   5.228684   6.472085
    26  H    6.137814   5.516732   4.017042   6.124079   5.972920
    27  H    5.631564   4.930680   3.578533   5.647587   5.474756
    28  N    2.082478   7.913127   6.892090   8.333612   8.782633
    29  C    2.114715   6.535403   5.559936   6.696866   7.524032
    30  O    3.012854   5.811326   4.678130   6.100526   6.729644
    31  O    2.730449   6.548536   5.719259   6.494002   7.593489
    32  H    2.570151   7.345446   6.606085   7.236737   8.407887
    33  H    2.338286   8.888660   7.880678   9.325583   9.744368
    34  H    2.943843   7.380994   6.455412   7.877793   8.214213
    35  H    2.451451   7.790878   6.626338   8.248042   8.612330
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471894   0.000000
    13  N    2.696399   2.416446   0.000000
    14  H    2.492938   2.085969   2.071667   0.000000
    15  O    3.958937   1.311899   3.632474   2.781316   0.000000
    16  H    3.509706   1.903075   3.846935   2.680278   0.955833
    17  O    4.420479   1.202668   2.647743   2.921945   2.173771
    18  Cu   4.702093   2.946733   2.039051   3.284534   4.219247
    19  Cl   6.932637   4.552946   4.299362   5.221340   5.601214
    20  O    4.937831   3.368105   2.872894   2.788648   4.386779
    21  O    5.230707   3.898834   2.850086   4.702301   5.092445
    22  H    5.967927   4.207463   3.637966   5.331580   5.288235
    23  H    2.769237   2.820909   1.010924   2.900584   3.968864
    24  H    2.617289   3.273182   1.008842   2.265014   4.415092
    25  H    5.682368   4.758940   3.342349   5.309332   5.986827
    26  H    5.849698   3.916280   3.751618   3.593985   4.822772
    27  H    4.992554   4.068922   3.138759   3.027690   5.084450
    28  N    7.593491   7.630312   5.669000   6.735050   8.879555
    29  C    6.383108   6.146777   4.142129   5.768441   7.456972
    30  O    5.741807   5.221540   3.364243   4.771366   6.514998
    31  O    6.460011   6.207047   4.259665   6.157433   7.505636
    32  H    7.197365   7.122464   5.140746   7.061529   8.413072
    33  H    8.531311   8.624028   6.676272   7.680536   9.863111
    34  H    6.964220   7.351540   5.311202   6.220949   8.565305
    35  H    7.590097   7.210177   5.482858   6.416239   8.433214
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985068   0.000000
    18  Cu   4.803257   2.302093   0.000000
    19  Cl   6.378058   3.517867   2.263436   0.000000
    20  O    4.802201   3.136107   2.079201   3.097535   0.000000
    21  O    5.691350   3.195526   2.080393   3.166960   4.151345
    22  H    5.989020   3.323344   2.612400   3.077758   4.662825
    23  H    4.184767   2.981334   2.502927   4.675206   3.792056
    24  H    4.489021   3.585304   2.592453   4.797825   2.994317
    25  H    6.538814   4.103785   2.610746   3.495788   4.576260
    26  H    5.327679   3.503235   2.576098   2.816734   0.956742
    27  H    5.372377   3.981715   2.670169   3.739845   0.954820
    28  N    9.197068   7.280695   5.030428   5.390267   4.948774
    29  C    7.869463   5.672460   3.421175   4.070511   4.320920
    30  O    6.933766   4.772576   2.488465   3.328535   3.127963
    31  O    7.953227   5.674963   3.635177   4.316501   5.049005
    32  H    8.848050   6.591982   4.588501   5.125318   5.979547
    33  H   10.174278   8.265591   6.015432   6.204878   5.837316
    34  H    8.785069   7.160366   5.011264   5.739167   4.735381
    35  H    8.812457   6.781522   4.564813   4.654868   4.309625
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955859   0.000000
    23  H    2.476736   3.275835   0.000000
    24  H    3.472238   4.352393   1.613455   0.000000
    25  H    0.959096   1.533289   2.932731   3.736994   0.000000
    26  H    4.612942   4.978965   4.623842   3.934784   5.034754
    27  H    4.636310   5.257766   4.076070   2.939936   4.911004
    28  N    5.729595   6.387824   6.046083   5.110455   5.209274
    29  C    3.469371   4.136726   4.228244   3.868454   2.832158
    30  O    3.199945   3.903552   3.696034   3.132651   2.881389
    31  O    2.887930   3.479490   4.040694   4.171418   2.021671
    32  H    3.670508   4.167118   4.843825   5.001954   2.736382
    33  H    6.687465   7.311203   7.052122   6.090672   6.124811
    34  H    5.855289   6.611550   5.742875   4.616305   5.412610
    35  H    5.504176   6.088223   5.964514   5.039777   5.098913
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534506   0.000000
    28  N    5.181912   4.352103   0.000000
    29  C    4.725376   4.115923   2.416628   0.000000
    30  O    3.552654   2.944098   2.622616   1.196777   0.000000
    31  O    5.493688   5.024497   3.638965   1.313716   2.180722
    32  H    6.402995   5.907540   3.885732   1.926124   3.003721
    33  H    5.994123   5.202440   1.015713   3.310346   3.617885
    34  H    5.099681   4.015995   1.016811   2.742738   2.743113
    35  H    4.398137   3.770769   1.014913   2.537256   2.382000
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.958593   0.000000
    33  H    4.443380   4.533706   0.000000
    34  H    3.965256   4.294708   1.640113   0.000000
    35  H    3.812754   4.220572   1.641839   1.630781   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.23D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.757248   -1.772480   -0.270352
      2          6           0        4.145054   -0.452126    0.165773
      3          1           0        5.736441   -1.889861    0.175218
      4          1           0        4.891976   -1.785712   -1.344587
      5          1           0        4.132240   -2.610481    0.014502
      6          1           0        4.760466    0.378203   -0.161963
      7          6           0       -3.262368   -2.787961   -0.089802
      8          6           0       -2.613813   -1.500241    0.401253
      9          1           0       -3.395068   -2.778760   -1.166684
     10          1           0       -4.225708   -2.962598    0.377772
     11          1           0       -2.630927   -3.627501    0.174956
     12          6           0       -3.388843   -0.241729    0.047845
     13          7           0       -1.238059   -1.334263   -0.092529
     14          1           0       -2.567212   -1.508688    1.486943
     15          8           0       -4.690825   -0.246842    0.208770
     16          1           0       -5.028837   -1.087202    0.513988
     17          8           0       -2.841977    0.758272   -0.336011
     18         29           0       -0.563602    0.589602   -0.052826
     19         17           0        0.020179    2.775819    0.000068
     20          8           0       -0.776050    0.562331    2.015313
     21          8           0       -0.195425    0.408337   -2.092341
     22          1           0       -0.440702    1.184346   -2.593654
     23          1           0       -1.188416   -1.613613   -1.062821
     24          1           0       -0.626828   -1.960523    0.409425
     25          1           0        0.725868    0.235171   -2.295065
     26          1           0       -0.727176    1.449561    2.369982
     27          1           0       -0.174519    0.026801    2.528195
     28          7           0        4.069631   -0.374764    1.652563
     29          6           0        2.744187   -0.227046   -0.362745
     30          8           0        1.817803   -0.002229    0.360819
     31          8           0        2.577138   -0.277422   -1.664823
     32          1           0        3.376685   -0.432233   -2.170450
     33          1           0        4.996427   -0.304033    2.062101
     34          1           0        3.620454   -1.196495    2.048673
     35          1           0        3.531146    0.429332    1.958360
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6074642      0.2154266      0.1924273
 Leave Link  202 at Thu Mar  4 11:50:17 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1927.3562584692 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2648
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.61%
 GePol: Cavity surface area                          =    349.407 Ang**2
 GePol: Cavity volume                                =    366.820 Ang**3
 Leave Link  301 at Thu Mar  4 11:50:17 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  6.44D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   535   535   535   535 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 11:50:18 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 11:50:19 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999313    0.034362   -0.002721    0.013642 Ang=   4.25 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77531605769    
 Leave Link  401 at Thu Mar  4 11:50:30 2021, MaxMem=   805306368 cpu:        43.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21035712.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   2644.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.62D-15 for   1745    181.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   2644.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.04D-11 for   2419   2393.
 E= -2901.15409180798    
 DIIS: error= 5.43D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.15409180798     IErMin= 1 ErrMin= 5.43D-03
 ErrMax= 5.43D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.21D-01
 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.43D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.434 Goal=   None    Shift=    0.000
 Gap=     0.432 Goal=   None    Shift=    0.000
 GapD=    0.432 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.90D-03 MaxDP=2.29D-01              OVMax= 3.92D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.86D-03    CP:  9.78D-01
 E= -2901.19724393229     Delta-E=       -0.043152124316 Rises=F Damp=F
 DIIS: error= 1.37D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19724393229     IErMin= 2 ErrMin= 1.37D-03
 ErrMax= 1.37D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-03 BMatP= 1.21D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02
 Coeff-Com: -0.128D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.126D+00 0.113D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.14D-04 MaxDP=6.72D-02 DE=-4.32D-02 OVMax= 1.30D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.29D-04    CP:  9.68D-01  1.08D+00
 E= -2901.19883619840     Delta-E=       -0.001592266106 Rises=F Damp=F
 DIIS: error= 5.04D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19883619840     IErMin= 3 ErrMin= 5.04D-04
 ErrMax= 5.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 3.47D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.04D-03
 Coeff-Com: -0.651D-01 0.467D+00 0.598D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.648D-01 0.464D+00 0.600D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.97D-05 MaxDP=1.68D-02 DE=-1.59D-03 OVMax= 4.71D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.09D-05    CP:  9.70D-01  1.08D+00  8.69D-01
 E= -2901.19903364669     Delta-E=       -0.000197448286 Rises=F Damp=F
 DIIS: error= 4.29D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19903364669     IErMin= 4 ErrMin= 4.29D-04
 ErrMax= 4.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 1.14D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03
 Coeff-Com:  0.847D-05-0.474D-01 0.275D+00 0.772D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.844D-05-0.472D-01 0.274D+00 0.773D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.54D-05 MaxDP=3.50D-03 DE=-1.97D-04 OVMax= 2.10D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.97D-05    CP:  9.70D-01  1.08D+00  9.27D-01  9.56D-01
 E= -2901.19908583322     Delta-E=       -0.000052186536 Rises=F Damp=F
 DIIS: error= 4.01D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19908583322     IErMin= 5 ErrMin= 4.01D-04
 ErrMax= 4.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 2.10D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03
 Coeff-Com:  0.487D-02-0.592D-01 0.916D-01 0.378D+00 0.584D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.485D-02-0.589D-01 0.912D-01 0.377D+00 0.586D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.82D-06 MaxDP=6.04D-04 DE=-5.22D-05 OVMax= 1.25D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.83D-06    CP:  9.70D-01  1.08D+00  9.37D-01  1.01D+00  9.99D-01
 E= -2901.19909781563     Delta-E=       -0.000011982405 Rises=F Damp=F
 DIIS: error= 3.72D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19909781563     IErMin= 6 ErrMin= 3.72D-04
 ErrMax= 3.72D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-06 BMatP= 3.21D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.72D-03
 Coeff-Com:  0.135D-02-0.751D-02-0.322D-01-0.549D-01 0.183D+00 0.911D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.135D-02-0.748D-02-0.321D-01-0.547D-01 0.182D+00 0.911D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.35D-06 MaxDP=5.34D-04 DE=-1.20D-05 OVMax= 1.94D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.23D-06    CP:  9.70D-01  1.08D+00  9.39D-01  1.05D+00  1.07D+00
                    CP:  1.64D+00
 E= -2901.19910968733     Delta-E=       -0.000011871703 Rises=F Damp=F
 DIIS: error= 3.39D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19910968733     IErMin= 7 ErrMin= 3.39D-04
 ErrMax= 3.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-06 BMatP= 9.33D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03
 Coeff-Com: -0.113D-02 0.187D-01-0.509D-01-0.172D+00-0.135D+00 0.471D+00
 Coeff-Com:  0.870D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.112D-02 0.187D-01-0.507D-01-0.171D+00-0.135D+00 0.469D+00
 Coeff:      0.870D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.57D-06 MaxDP=4.58D-04 DE=-1.19D-05 OVMax= 2.13D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.10D-06    CP:  9.70D-01  1.08D+00  9.39D-01  1.06D+00  1.19D+00
                    CP:  2.13D+00  1.63D+00
 E= -2901.19912114481     Delta-E=       -0.000011457484 Rises=F Damp=F
 DIIS: error= 2.98D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19912114481     IErMin= 8 ErrMin= 2.98D-04
 ErrMax= 2.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-06 BMatP= 6.81D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03
 Coeff-Com: -0.176D-02 0.144D-01 0.184D-01 0.604D-02-0.235D+00-0.826D+00
 Coeff-Com:  0.237D+00 0.179D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.176D-02 0.143D-01 0.183D-01 0.602D-02-0.234D+00-0.824D+00
 Coeff:      0.236D+00 0.178D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=1.03D-03 DE=-1.15D-05 OVMax= 4.79D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.01D-06    CP:  9.70D-01  1.08D+00  9.29D-01  1.08D+00  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19914136015     Delta-E=       -0.000020215335 Rises=F Damp=F
 DIIS: error= 2.09D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19914136015     IErMin= 9 ErrMin= 2.09D-04
 ErrMax= 2.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 4.66D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03
 Coeff-Com:  0.551D-03-0.155D-01 0.601D-01 0.187D+00 0.590D-01-0.826D+00
 Coeff-Com: -0.830D+00 0.612D+00 0.175D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.550D-03-0.155D-01 0.599D-01 0.186D+00 0.588D-01-0.824D+00
 Coeff:     -0.828D+00 0.611D+00 0.175D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=1.48D-03 DE=-2.02D-05 OVMax= 6.90D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.53D-05    CP:  9.70D-01  1.08D+00  9.27D-01  1.10D+00  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.86D+00
 E= -2901.19915792634     Delta-E=       -0.000016566197 Rises=F Damp=F
 DIIS: error= 7.83D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19915792634     IErMin=10 ErrMin= 7.83D-05
 ErrMax= 7.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-07 BMatP= 2.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-02-0.147D-01 0.234D-01 0.956D-01 0.123D+00-0.101D+00
 Coeff-Com: -0.515D+00-0.391D+00 0.893D+00 0.886D+00
 Coeff:      0.107D-02-0.147D-01 0.234D-01 0.956D-01 0.123D+00-0.101D+00
 Coeff:     -0.515D+00-0.391D+00 0.893D+00 0.886D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.85D-06 MaxDP=6.54D-04 DE=-1.66D-05 OVMax= 3.00D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.42D-06    CP:  9.70D-01  1.08D+00  9.29D-01  1.09D+00  1.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
 E= -2901.19916031248     Delta-E=       -0.000002386136 Rises=F Damp=F
 DIIS: error= 2.06D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19916031248     IErMin=11 ErrMin= 2.06D-05
 ErrMax= 2.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-08 BMatP= 6.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.751D-04 0.132D-04-0.492D-02-0.117D-01 0.449D-02 0.103D+00
 Coeff-Com:  0.348D-01-0.121D+00-0.138D+00 0.130D+00 0.100D+01
 Coeff:      0.751D-04 0.132D-04-0.492D-02-0.117D-01 0.449D-02 0.103D+00
 Coeff:      0.348D-01-0.121D+00-0.138D+00 0.130D+00 0.100D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.67D-06 MaxDP=1.29D-04 DE=-2.39D-06 OVMax= 5.18D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.41D-07    CP:  9.70D-01  1.08D+00  9.28D-01  1.10D+00  1.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.28D+00
 E= -2901.19916044268     Delta-E=       -0.000000130200 Rises=F Damp=F
 DIIS: error= 1.39D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19916044268     IErMin=12 ErrMin= 1.39D-05
 ErrMax= 1.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 6.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-03 0.209D-02-0.443D-02-0.154D-01-0.187D-01 0.423D-01
 Coeff-Com:  0.680D-01 0.399D-01-0.163D+00-0.990D-01 0.250D+00 0.898D+00
 Coeff:     -0.131D-03 0.209D-02-0.443D-02-0.154D-01-0.187D-01 0.423D-01
 Coeff:      0.680D-01 0.399D-01-0.163D+00-0.990D-01 0.250D+00 0.898D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.77D-07 MaxDP=3.81D-05 DE=-1.30D-07 OVMax= 1.60D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.42D-07    CP:  9.70D-01  1.08D+00  9.28D-01  1.10D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.33D+00  1.34D+00
 E= -2901.19916047393     Delta-E=       -0.000000031248 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19916047393     IErMin=13 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 2.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-04 0.142D-03 0.423D-03 0.969D-03-0.236D-02-0.117D-01
 Coeff-Com: -0.486D-02 0.243D-01 0.928D-02-0.285D-01-0.133D+00 0.153D+00
 Coeff-Com:  0.992D+00
 Coeff:     -0.205D-04 0.142D-03 0.423D-03 0.969D-03-0.236D-02-0.117D-01
 Coeff:     -0.486D-02 0.243D-01 0.928D-02-0.285D-01-0.133D+00 0.153D+00
 Coeff:      0.992D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.62D-07 MaxDP=2.04D-05 DE=-3.12D-08 OVMax= 8.71D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  9.70D-01  1.08D+00  9.28D-01  1.10D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.34D+00  1.48D+00  1.57D+00
 E= -2901.19916049571     Delta-E=       -0.000000021781 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19916049571     IErMin=14 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-09 BMatP= 1.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.637D-04-0.100D-02 0.202D-02 0.679D-02 0.102D-01-0.201D-01
 Coeff-Com: -0.259D-01-0.271D-01 0.763D-01 0.514D-01-0.110D+00-0.504D+00
 Coeff-Com: -0.112D+00 0.165D+01
 Coeff:      0.637D-04-0.100D-02 0.202D-02 0.679D-02 0.102D-01-0.201D-01
 Coeff:     -0.259D-01-0.271D-01 0.763D-01 0.514D-01-0.110D+00-0.504D+00
 Coeff:     -0.112D+00 0.165D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.97D-07 MaxDP=3.58D-05 DE=-2.18D-08 OVMax= 1.34D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.72D-07    CP:  9.70D-01  1.08D+00  9.28D-01  1.10D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.35D+00  1.65D+00  2.45D+00  2.61D+00
 E= -2901.19916052833     Delta-E=       -0.000000032624 Rises=F Damp=F
 DIIS: error= 9.04D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19916052833     IErMin=15 ErrMin= 9.04D-06
 ErrMax= 9.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-09 BMatP= 9.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.540D-04-0.661D-03 0.648D-03 0.235D-02 0.792D-02 0.401D-03
 Coeff-Com: -0.454D-02-0.415D-01 0.307D-01 0.578D-01 0.723D-01-0.521D+00
 Coeff-Com: -0.126D+01 0.123D+01 0.143D+01
 Coeff:      0.540D-04-0.661D-03 0.648D-03 0.235D-02 0.792D-02 0.401D-03
 Coeff:     -0.454D-02-0.415D-01 0.307D-01 0.578D-01 0.723D-01-0.521D+00
 Coeff:     -0.126D+01 0.123D+01 0.143D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.45D-07 MaxDP=5.90D-05 DE=-3.26D-08 OVMax= 2.15D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.52D-07    CP:  9.70D-01  1.08D+00  9.28D-01  1.10D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.37D+00  1.92D+00  3.00D+00  3.00D+00  2.28D+00
 E= -2901.19916056638     Delta-E=       -0.000000038048 Rises=F Damp=F
 DIIS: error= 5.07D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19916056638     IErMin=16 ErrMin= 5.07D-06
 ErrMax= 5.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 7.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-04 0.390D-03-0.103D-02-0.321D-02-0.432D-02 0.146D-01
 Coeff-Com:  0.122D-01 0.327D-02-0.372D-01-0.109D-01 0.102D+00 0.146D+00
 Coeff-Com: -0.467D+00-0.783D+00 0.623D+00 0.140D+01
 Coeff:     -0.199D-04 0.390D-03-0.103D-02-0.321D-02-0.432D-02 0.146D-01
 Coeff:      0.122D-01 0.327D-02-0.372D-01-0.109D-01 0.102D+00 0.146D+00
 Coeff:     -0.467D+00-0.783D+00 0.623D+00 0.140D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.80D-07 MaxDP=6.11D-05 DE=-3.80D-08 OVMax= 2.23D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.28D-07    CP:  9.70D-01  1.08D+00  9.28D-01  1.10D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.39D+00  2.14D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.28D+00
 E= -2901.19916058491     Delta-E=       -0.000000018533 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19916058491     IErMin=17 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-10 BMatP= 2.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-04 0.220D-03-0.431D-03-0.142D-02-0.224D-02 0.399D-02
 Coeff-Com:  0.579D-02 0.544D-02-0.161D-01-0.126D-01 0.290D-01 0.162D+00
 Coeff-Com:  0.740D-01-0.567D+00-0.595D-01 0.551D+00 0.828D+00
 Coeff:     -0.140D-04 0.220D-03-0.431D-03-0.142D-02-0.224D-02 0.399D-02
 Coeff:      0.579D-02 0.544D-02-0.161D-01-0.126D-01 0.290D-01 0.162D+00
 Coeff:      0.740D-01-0.567D+00-0.595D-01 0.551D+00 0.828D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.82D-07 MaxDP=1.48D-05 DE=-1.85D-08 OVMax= 5.80D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.06D-08    CP:  9.70D-01  1.08D+00  9.28D-01  1.10D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.39D+00  2.18D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.60D+00  1.33D+00
 E= -2901.19916058634     Delta-E=       -0.000000001422 Rises=F Damp=F
 DIIS: error= 7.19D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19916058634     IErMin=18 ErrMin= 7.19D-07
 ErrMax= 7.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 5.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-05 0.192D-04 0.883D-05-0.138D-03 0.317D-03-0.198D-02
 Coeff-Com:  0.259D-02-0.584D-03 0.450D-03-0.327D-02-0.441D-02 0.349D-01
 Coeff-Com:  0.114D+00-0.458D-01-0.143D+00-0.928D-01 0.243D+00 0.896D+00
 Coeff:     -0.194D-05 0.192D-04 0.883D-05-0.138D-03 0.317D-03-0.198D-02
 Coeff:      0.259D-02-0.584D-03 0.450D-03-0.327D-02-0.441D-02 0.349D-01
 Coeff:      0.114D+00-0.458D-01-0.143D+00-0.928D-01 0.243D+00 0.896D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.74D-08 MaxDP=8.84D-06 DE=-1.42D-09 OVMax= 1.34D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.29D-08    CP:  9.70D-01  1.08D+00  9.28D-01  1.10D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.40D+00  2.19D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.67D+00  1.42D+00  1.41D+00
 E= -2901.19916058641     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 5.69D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19916058641     IErMin=19 ErrMin= 5.69D-07
 ErrMax= 5.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-11 BMatP= 1.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-05-0.218D-04 0.613D-04 0.151D-03 0.272D-03-0.840D-03
 Coeff-Com: -0.836D-04-0.655D-03 0.196D-02 0.108D-02-0.551D-02-0.262D-01
 Coeff-Com: -0.116D-01 0.974D-01 0.109D-01-0.919D-01-0.162D+00-0.305D-01
 Coeff-Com:  0.122D+01
 Coeff:      0.120D-05-0.218D-04 0.613D-04 0.151D-03 0.272D-03-0.840D-03
 Coeff:     -0.836D-04-0.655D-03 0.196D-02 0.108D-02-0.551D-02-0.262D-01
 Coeff:     -0.116D-01 0.974D-01 0.109D-01-0.919D-01-0.162D+00-0.305D-01
 Coeff:      0.122D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.60D-08 MaxDP=2.91D-06 DE=-7.46D-11 OVMax= 7.16D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.44D-08    CP:  9.70D-01  1.08D+00  9.28D-01  1.10D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.40D+00  2.19D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.69D+00  1.46D+00  1.57D+00  1.66D+00
 E= -2901.19916058663     Delta-E=       -0.000000000218 Rises=F Damp=F
 DIIS: error= 4.90D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19916058663     IErMin=20 ErrMin= 4.90D-07
 ErrMax= 4.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-11 BMatP= 4.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.503D-06-0.527D-05 0.649D-06 0.563D-04-0.143D-03 0.572D-03
 Coeff-Com: -0.850D-03 0.431D-03-0.153D-03 0.945D-03 0.227D-03-0.140D-01
 Coeff-Com: -0.390D-01 0.252D-01 0.478D-01 0.232D-01-0.952D-01-0.316D+00
 Coeff-Com:  0.154D+00 0.121D+01
 Coeff:      0.503D-06-0.527D-05 0.649D-06 0.563D-04-0.143D-03 0.572D-03
 Coeff:     -0.850D-03 0.431D-03-0.153D-03 0.945D-03 0.227D-03-0.140D-01
 Coeff:     -0.390D-01 0.252D-01 0.478D-01 0.232D-01-0.952D-01-0.316D+00
 Coeff:      0.154D+00 0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.07D-08 MaxDP=2.82D-06 DE=-2.18D-10 OVMax= 8.09D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19916058679     Delta-E=       -0.000000000165 Rises=F Damp=F
 DIIS: error= 4.17D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19916058679     IErMin=20 ErrMin= 4.17D-07
 ErrMax= 4.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 3.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-04-0.509D-04-0.119D-03-0.112D-03 0.618D-03 0.105D-03
 Coeff-Com:  0.166D-03-0.140D-02-0.833D-03 0.532D-02 0.276D-01 0.203D-01
 Coeff-Com: -0.936D-01-0.266D-01 0.746D-01 0.188D+00 0.127D+00-0.132D+01
 Coeff-Com: -0.355D+00 0.236D+01
 Coeff:      0.102D-04-0.509D-04-0.119D-03-0.112D-03 0.618D-03 0.105D-03
 Coeff:      0.166D-03-0.140D-02-0.833D-03 0.532D-02 0.276D-01 0.203D-01
 Coeff:     -0.936D-01-0.266D-01 0.746D-01 0.188D+00 0.127D+00-0.132D+01
 Coeff:     -0.355D+00 0.236D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.12D-08 MaxDP=6.08D-06 DE=-1.65D-10 OVMax= 1.82D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.12D-08    CP:  1.00D+00
 E= -2901.19916058689     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 2.47D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19916058689     IErMin=20 ErrMin= 2.47D-07
 ErrMax= 2.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-12 BMatP= 2.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-05-0.160D-04 0.148D-03-0.420D-03 0.329D-03-0.431D-03
 Coeff-Com:  0.477D-03-0.473D-03 0.299D-04 0.139D-01 0.326D-01-0.311D-01
 Coeff-Com: -0.412D-01-0.735D-02 0.108D+00 0.259D+00-0.437D+00-0.916D+00
 Coeff-Com:  0.637D+00 0.138D+01
 Coeff:      0.267D-05-0.160D-04 0.148D-03-0.420D-03 0.329D-03-0.431D-03
 Coeff:      0.477D-03-0.473D-03 0.299D-04 0.139D-01 0.326D-01-0.311D-01
 Coeff:     -0.412D-01-0.735D-02 0.108D+00 0.259D+00-0.437D+00-0.916D+00
 Coeff:      0.637D+00 0.138D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.22D-08 MaxDP=4.88D-06 DE=-9.09D-11 OVMax= 1.48D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.57D-09    CP:  1.00D+00  1.75D+00
 E= -2901.19916058695     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19916058695     IErMin=20 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-12 BMatP= 9.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-04 0.658D-04-0.176D-03 0.271D-03-0.297D-03 0.336D-03
 Coeff-Com:  0.270D-04-0.154D-02-0.457D-02 0.456D-02 0.238D-01-0.577D-02
 Coeff-Com: -0.320D-01-0.304D-01 0.545D-01 0.356D+00-0.247D+00-0.695D+00
 Coeff-Com:  0.603D+00 0.974D+00
 Coeff:     -0.166D-04 0.658D-04-0.176D-03 0.271D-03-0.297D-03 0.336D-03
 Coeff:      0.270D-04-0.154D-02-0.457D-02 0.456D-02 0.238D-01-0.577D-02
 Coeff:     -0.320D-01-0.304D-01 0.545D-01 0.356D+00-0.247D+00-0.695D+00
 Coeff:      0.603D+00 0.974D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=2.29D-06 DE=-6.18D-11 OVMax= 6.86D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.68D-09    CP:  1.00D+00  2.07D+00  1.69D+00
 E= -2901.19916058679     Delta-E=        0.000000000158 Rises=F Damp=F
 DIIS: error= 7.04D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19916058695     IErMin=20 ErrMin= 7.04D-08
 ErrMax= 7.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-13 BMatP= 3.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-04 0.861D-04-0.654D-04 0.113D-04 0.167D-04 0.224D-03
 Coeff-Com: -0.338D-03-0.552D-02-0.870D-02 0.164D-01 0.971D-02-0.755D-02
 Coeff-Com: -0.345D-01-0.484D-01 0.189D+00 0.166D+00-0.293D+00-0.228D+00
 Coeff-Com:  0.182D+00 0.106D+01
 Coeff:     -0.240D-04 0.861D-04-0.654D-04 0.113D-04 0.167D-04 0.224D-03
 Coeff:     -0.338D-03-0.552D-02-0.870D-02 0.164D-01 0.971D-02-0.755D-02
 Coeff:     -0.345D-01-0.484D-01 0.189D+00 0.166D+00-0.293D+00-0.228D+00
 Coeff:      0.182D+00 0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.37D-09 MaxDP=7.28D-07 DE= 1.58D-10 OVMax= 1.74D-06

 Error on total polarization charges =  0.01188
 SCF Done:  E(UBHandHLYP) =  -2901.19916059     A.U. after   24 cycles
            NFock= 24  Conv=0.54D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918204015D+03 PE=-1.070982016876D+04 EE= 2.984346545691D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Mar  4 12:17:50 2021, MaxMem=   805306368 cpu:      6558.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 Leave Link  701 at Thu Mar  4 12:17:58 2021, MaxMem=   805306368 cpu:        32.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 12:17:58 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 12:20:12 2021, MaxMem=   805306368 cpu:       536.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.09689713D+00-6.35474753D+00 2.52154170D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000081297    0.000001341    0.000133310
      2        6          -0.000058242    0.000160552    0.000710676
      3        1          -0.000389376   -0.000048333    0.000295928
      4        1          -0.000209703    0.000720346   -0.000104324
      5        1           0.000234634    0.000432999   -0.000092945
      6        1          -0.000269680   -0.000414874    0.000883734
      7        6          -0.000191922    0.000125514   -0.000066969
      8        6           0.000048033   -0.000319302    0.000403785
      9        1           0.000016485   -0.000033653    0.000179071
     10        1          -0.000050602   -0.000307661   -0.000056011
     11        1          -0.000117065   -0.000067555   -0.000050442
     12        6          -0.000287011   -0.000275932    0.000033351
     13        7          -0.000906623   -0.000461189   -0.000009018
     14        1           0.000031079    0.000127161   -0.000027493
     15        8           0.000059800    0.000150656   -0.000059238
     16        1           0.000161260    0.000283033   -0.000021188
     17        8          -0.000135928    0.000121600    0.000120839
     18       29          -0.000932515   -0.001297140    0.000065684
     19       17           0.001229173   -0.000971701   -0.000123285
     20        8           0.000680303   -0.000605504   -0.001283985
     21        8           0.000057890   -0.000408504   -0.000075222
     22        1           0.000464751    0.000025428    0.000201709
     23        1          -0.000202832   -0.000071284    0.000047369
     24        1           0.000370534    0.000355595   -0.000094421
     25        1          -0.000749446    0.000622312    0.000070448
     26        1          -0.000214780    0.000303548    0.000071203
     27        1          -0.000696364    0.000798227    0.000933246
     28        7          -0.000418227    0.000811111   -0.000145990
     29        6           0.001249040   -0.000058730    0.002052285
     30        8           0.000200843    0.002678139   -0.000295469
     31        8          -0.000443627   -0.000394107   -0.002552155
     32        1           0.001162545   -0.000398832   -0.000114817
     33        1           0.000653681    0.000284778   -0.000675027
     34        1          -0.000723499   -0.001119179   -0.000281541
     35        1           0.000458688   -0.000748857   -0.000073099
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002678139 RMS     0.000630877
 Leave Link  716 at Thu Mar  4 12:20:12 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005986150 RMS     0.001109753
 Search for a local minimum.
 Step number   3 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11098D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3    1
 DE=  8.48D-04 DEPred=-1.66D-04 R=-5.11D+00
 Trust test=-5.11D+00 RLast= 2.35D-01 DXMaxT set to 7.50D-02
 ITU= -1 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.91256.
 Iteration  1 RMS(Cart)=  0.11553481 RMS(Int)=  0.00216446
 Iteration  2 RMS(Cart)=  0.00435375 RMS(Int)=  0.00000431
 Iteration  3 RMS(Cart)=  0.00000891 RMS(Int)=  0.00000169
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000169
 ITry= 1 IFail=0 DXMaxC= 3.40D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87109   0.00103   0.00209   0.00000   0.00209   2.87318
    R2        2.04504   0.00047   0.00168   0.00000   0.00168   2.04672
    R3        2.04607   0.00008  -0.00039   0.00000  -0.00039   2.04567
    R4        2.04756   0.00046   0.00085   0.00000   0.00085   2.04842
    R5        2.04893   0.00027  -0.00007   0.00000  -0.00007   2.04886
    R6        2.81703  -0.00120  -0.00104   0.00000  -0.00104   2.81599
    R7        2.86119   0.00098   0.00236   0.00000   0.00236   2.86355
    R8        2.87833  -0.00038  -0.00023   0.00000  -0.00023   2.87810
    R9        2.05048  -0.00018  -0.00008   0.00000  -0.00008   2.05040
   R10        2.05028  -0.00013  -0.00006   0.00000  -0.00006   2.05022
   R11        2.04723   0.00001  -0.00005   0.00000  -0.00005   2.04719
   R12        2.87178  -0.00035   0.00009   0.00000   0.00009   2.87186
   R13        2.77993  -0.00032  -0.00052   0.00000  -0.00052   2.77942
   R14        2.05361  -0.00002   0.00013   0.00000   0.00013   2.05373
   R15        2.47913   0.00023   0.00015   0.00000   0.00015   2.47928
   R16        2.27271  -0.00008   0.00003   0.00000   0.00003   2.27274
   R17        3.85325  -0.00075   0.00119   0.00000   0.00119   3.85444
   R18        1.91037  -0.00005   0.00016   0.00000   0.00016   1.91053
   R19        1.90643  -0.00004   0.00054   0.00000   0.00054   1.90698
   R20        1.80626   0.00031  -0.00009   0.00000  -0.00009   1.80618
   R21        4.27727   0.00064   0.00071   0.00000   0.00071   4.27799
   R22        3.92912  -0.00028   0.00111   0.00000   0.00111   3.93023
   R23        3.93137  -0.00013  -0.00529   0.00000  -0.00529   3.92608
   R24        1.80798  -0.00023  -0.00056   0.00000  -0.00056   1.80743
   R25        1.80435   0.00137   0.00362   0.00000   0.00362   1.80797
   R26        1.80631   0.00001  -0.00025   0.00000  -0.00025   1.80606
   R27        1.81243  -0.00020   0.00135   0.00000   0.00135   1.81377
   R28        3.82041  -0.00085   0.00930   0.00000   0.00930   3.82971
   R29        1.91942  -0.00089  -0.00197   0.00000  -0.00197   1.91745
   R30        1.92150  -0.00135  -0.00295   0.00000  -0.00295   1.91855
   R31        1.91791   0.00079   0.00175   0.00000   0.00175   1.91966
   R32        2.26158  -0.00035   0.00252   0.00000   0.00252   2.26410
   R33        2.48256   0.00242   0.00129   0.00000   0.00129   2.48385
   R34        1.81148  -0.00095  -0.00226   0.00000  -0.00226   1.80922
    A1        1.91842  -0.00040  -0.00557   0.00000  -0.00557   1.91285
    A2        1.92363   0.00111   0.00308   0.00000   0.00308   1.92672
    A3        1.94360   0.00002   0.00282   0.00000   0.00282   1.94642
    A4        1.86982  -0.00026   0.00216   0.00000   0.00216   1.87198
    A5        1.90689   0.00006   0.00059   0.00000   0.00059   1.90748
    A6        1.89986  -0.00054  -0.00310   0.00000  -0.00309   1.89677
    A7        1.92842   0.00029   0.00122   0.00000   0.00122   1.92964
    A8        1.93027  -0.00010   0.00079   0.00000   0.00079   1.93107
    A9        1.98428   0.00079   0.00419   0.00000   0.00419   1.98847
   A10        1.86549  -0.00054  -0.00950   0.00000  -0.00950   1.85600
   A11        1.88157   0.00009   0.00349   0.00000   0.00349   1.88507
   A12        1.86881  -0.00063  -0.00113   0.00000  -0.00113   1.86769
   A13        1.94429   0.00001  -0.00069   0.00000  -0.00069   1.94360
   A14        1.95542  -0.00030   0.00094   0.00000   0.00094   1.95636
   A15        1.90519  -0.00005  -0.00041   0.00000  -0.00041   1.90479
   A16        1.89704   0.00007   0.00043   0.00000   0.00043   1.89747
   A17        1.89695   0.00004   0.00004   0.00000   0.00004   1.89698
   A18        1.86238   0.00024  -0.00033   0.00000  -0.00033   1.86205
   A19        1.99107   0.00003   0.00154   0.00000   0.00154   1.99261
   A20        1.96642  -0.00041  -0.00124   0.00000  -0.00124   1.96517
   A21        1.91110   0.00004  -0.00011   0.00000  -0.00011   1.91099
   A22        1.88121   0.00028  -0.00154   0.00000  -0.00154   1.87967
   A23        1.83448  -0.00007  -0.00005   0.00000  -0.00005   1.83443
   A24        1.87142   0.00017   0.00152   0.00000   0.00152   1.87294
   A25        2.06506  -0.00043   0.00121   0.00000   0.00121   2.06628
   A26        2.13047   0.00001  -0.00072   0.00000  -0.00072   2.12975
   A27        2.08710   0.00043  -0.00050   0.00000  -0.00050   2.08659
   A28        1.99243   0.00012  -0.00153   0.00000  -0.00153   1.99090
   A29        1.91444   0.00026  -0.00115   0.00000  -0.00115   1.91328
   A30        1.90664  -0.00049   0.00274   0.00000   0.00274   1.90938
   A31        1.83710  -0.00029   0.00005   0.00000   0.00005   1.83715
   A32        1.95585   0.00043   0.00224   0.00000   0.00224   1.95809
   A33        1.85070  -0.00003  -0.00270   0.00000  -0.00270   1.84801
   A34        1.97529   0.00009   0.00068   0.00000   0.00068   1.97597
   A35        1.54399  -0.00044   0.00649   0.00000   0.00648   1.55047
   A36        1.52802  -0.00052   0.00337   0.00000   0.00336   1.53139
   A37        1.58657   0.00050  -0.00332   0.00000  -0.00332   1.58325
   A38        1.63226   0.00053  -0.00401   0.00000  -0.00401   1.62825
   A39        1.92981   0.00015  -0.00320   0.00000  -0.00320   1.92661
   A40        2.06835   0.00038  -0.00598   0.00000  -0.00598   2.06237
   A41        1.86378  -0.00033  -0.00418   0.00000  -0.00418   1.85961
   A42        1.98014  -0.00188   0.00034   0.00000   0.00034   1.98048
   A43        1.97463  -0.00339  -0.01102   0.00000  -0.01102   1.96361
   A44        1.85690   0.00330   0.00564   0.00000   0.00564   1.86254
   A45        2.60510  -0.00491  -0.00253   0.00000  -0.00253   2.60257
   A46        1.93862  -0.00043  -0.00715   0.00000  -0.00715   1.93147
   A47        1.94867   0.00037   0.00702   0.00000   0.00702   1.95569
   A48        1.94816  -0.00045  -0.00422   0.00000  -0.00422   1.94394
   A49        1.87788  -0.00003  -0.00015   0.00000  -0.00015   1.87773
   A50        1.88333   0.00042   0.00157   0.00000   0.00157   1.88490
   A51        1.86348   0.00015   0.00327   0.00000   0.00327   1.86675
   A52        2.13302  -0.00128  -0.00624   0.00000  -0.00624   2.12678
   A53        2.04646   0.00270   0.00883   0.00000   0.00883   2.05529
   A54        2.10367  -0.00142  -0.00258   0.00000  -0.00258   2.10109
   A55        1.99951  -0.00258  -0.00732   0.00000  -0.00732   1.99218
   A56        2.26568   0.00035   0.00171   0.00000   0.00171   2.26739
   A57        2.00747   0.00239   0.00584   0.00000   0.00584   2.01331
   A58        3.16028   0.00002  -0.00064   0.00000  -0.00065   3.15964
   A59        3.21883   0.00103  -0.00733   0.00000  -0.00733   3.21150
   A60        3.06749  -0.00039  -0.01054   0.00000  -0.01054   3.05695
   A61        3.04202  -0.00038  -0.01668   0.00000  -0.01667   3.02535
    D1        1.06681  -0.00036   0.03130   0.00000   0.03130   1.09811
    D2       -0.99518   0.00018   0.04179   0.00000   0.04179  -0.95339
    D3       -3.09818   0.00052   0.03975   0.00000   0.03975  -3.05844
    D4       -0.99024  -0.00048   0.03019   0.00000   0.03019  -0.96006
    D5       -3.05224   0.00007   0.04068   0.00000   0.04068  -3.01156
    D6        1.12795   0.00041   0.03864   0.00000   0.03864   1.16658
    D7       -3.10064  -0.00055   0.03012   0.00000   0.03012  -3.07052
    D8        1.12056   0.00000   0.04061   0.00000   0.04061   1.16117
    D9       -0.98245   0.00033   0.03857   0.00000   0.03857  -0.94388
   D10        1.19828  -0.00021   0.01157   0.00000   0.01157   1.20985
   D11       -0.89786  -0.00013   0.01193   0.00000   0.01193  -0.88593
   D12       -2.98219  -0.00027   0.00588   0.00000   0.00587  -2.97631
   D13       -0.90175  -0.00018   0.01544   0.00000   0.01544  -0.88631
   D14       -2.99789  -0.00010   0.01580   0.00000   0.01580  -2.98210
   D15        1.20097  -0.00024   0.00974   0.00000   0.00974   1.21071
   D16       -2.91432   0.00029   0.01651   0.00000   0.01652  -2.89781
   D17        1.27272   0.00036   0.01687   0.00000   0.01688   1.28959
   D18       -0.81160   0.00022   0.01082   0.00000   0.01082  -0.80079
   D19        2.16619  -0.00119  -0.02903   0.00000  -0.02903   2.13716
   D20       -0.98423  -0.00075  -0.02732   0.00000  -0.02732  -1.01154
   D21       -1.97288  -0.00023  -0.02207   0.00000  -0.02207  -1.99495
   D22        1.15989   0.00021  -0.02036   0.00000  -0.02036   1.13953
   D23        0.02893  -0.00112  -0.03192   0.00000  -0.03192  -0.00300
   D24       -3.12149  -0.00068  -0.03022   0.00000  -0.03021   3.13148
   D25        1.01422   0.00000  -0.00142   0.00000  -0.00142   1.01279
   D26       -1.13801  -0.00007   0.00046   0.00000   0.00046  -1.13755
   D27        3.06424  -0.00005  -0.00059   0.00000  -0.00059   3.06365
   D28       -1.11515   0.00011  -0.00216   0.00000  -0.00216  -1.11731
   D29        3.01581   0.00004  -0.00028   0.00000  -0.00028   3.01552
   D30        0.93487   0.00006  -0.00133   0.00000  -0.00133   0.93354
   D31        3.10914   0.00002  -0.00207   0.00000  -0.00207   3.10707
   D32        0.95691  -0.00004  -0.00019   0.00000  -0.00019   0.95672
   D33       -1.12403  -0.00002  -0.00124   0.00000  -0.00124  -1.12526
   D34        0.76482  -0.00006  -0.01482   0.00000  -0.01482   0.74999
   D35       -2.41263   0.00001  -0.01517   0.00000  -0.01517  -2.42781
   D36        2.96254  -0.00036  -0.01656   0.00000  -0.01656   2.94598
   D37       -0.21491  -0.00029  -0.01691   0.00000  -0.01691  -0.23182
   D38       -1.32880  -0.00008  -0.01553   0.00000  -0.01553  -1.34433
   D39        1.77693  -0.00001  -0.01588   0.00000  -0.01588   1.76105
   D40        2.77858  -0.00016  -0.00110   0.00000  -0.00110   2.77748
   D41        0.72207  -0.00006   0.00061   0.00000   0.00061   0.72269
   D42       -1.29953   0.00011   0.00295   0.00000   0.00295  -1.29658
   D43        0.56637  -0.00011  -0.00103   0.00000  -0.00103   0.56534
   D44       -1.49014  -0.00001   0.00068   0.00000   0.00068  -1.48946
   D45        2.77144   0.00015   0.00302   0.00000   0.00302   2.77446
   D46       -1.40074  -0.00025  -0.00097   0.00000  -0.00097  -1.40172
   D47        2.82593  -0.00014   0.00074   0.00000   0.00074   2.82667
   D48        0.80433   0.00002   0.00308   0.00000   0.00308   0.80741
   D49       -0.03762  -0.00006  -0.00196   0.00000  -0.00196  -0.03958
   D50        3.13891  -0.00011  -0.00161   0.00000  -0.00161   3.13730
   D51        1.09233   0.00002   0.00666   0.00000   0.00666   1.09899
   D52       -2.15430  -0.00046  -0.01006   0.00000  -0.01006  -2.16436
   D53       -3.09056   0.00022   0.00438   0.00000   0.00438  -3.08618
   D54       -0.05401  -0.00026  -0.01233   0.00000  -0.01233  -0.06634
   D55       -1.08682   0.00023   0.00231   0.00000   0.00231  -1.08451
   D56        1.94973  -0.00025  -0.01440   0.00000  -0.01441   1.93532
   D57       -2.89895  -0.00061  -0.00326   0.00000  -0.00326  -2.90221
   D58        1.22523  -0.00059   0.01019   0.00000   0.01019   1.23542
   D59        0.16710  -0.00101  -0.01382   0.00000  -0.01381   0.15328
   D60       -1.99191  -0.00099  -0.00037   0.00000  -0.00037  -1.99228
   D61       -0.48785   0.00051   0.02920   0.00000   0.02919  -0.45866
   D62        1.63906   0.00091   0.02032   0.00000   0.02031   1.65937
   D63       -2.63697   0.00044   0.04959   0.00000   0.04960  -2.58737
   D64       -0.51007   0.00084   0.04072   0.00000   0.04072  -0.46934
   D65        2.41970   0.00125   0.03013   0.00000   0.03014   2.44983
   D66       -1.74592   0.00160   0.02947   0.00000   0.02946  -1.71645
   D67       -0.64779   0.00165   0.04068   0.00000   0.04068  -0.60711
   D68        1.46978   0.00199   0.04001   0.00000   0.04001   1.50979
   D69        0.21483   0.00599   0.03471   0.00000   0.03471   0.24954
   D70        2.40051   0.00375   0.03196   0.00000   0.03196   2.43247
   D71       -0.23979   0.00470   0.07505   0.00000   0.07505  -0.16474
   D72        3.06707   0.00324   0.07284   0.00000   0.07284   3.13990
   D73       -3.02876   0.00033  -0.00775   0.00000  -0.00775  -3.03652
   D74       -0.02708   0.00145  -0.00606   0.00000  -0.00606  -0.03315
   D75        0.10416   0.00076  -0.00609   0.00000  -0.00609   0.09807
   D76        3.10584   0.00188  -0.00440   0.00000  -0.00440   3.10144
         Item               Value     Threshold  Converged?
 Maximum Force            0.005986     0.000450     NO 
 RMS     Force            0.001110     0.000300     NO 
 Maximum Displacement     0.339970     0.001800     NO 
 RMS     Displacement     0.117879     0.001200     NO 
 Predicted change in Energy=-9.886671D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 12:20:12 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.771328    1.680682   -0.379062
      2          6           0       -4.087008    0.451378    0.197302
      3          1           0       -5.713776    1.843648    0.129162
      4          1           0       -4.993685    1.531655   -1.427970
      5          1           0       -4.152250    2.564685   -0.277653
      6          1           0       -4.687183   -0.434815    0.024212
      7          6           0        3.046454    2.890822   -0.245261
      8          6           0        2.472915    1.596847    0.317132
      9          1           0        3.194892    2.823942   -1.318000
     10          1           0        3.989683    3.155597    0.220884
     11          1           0        2.359232    3.702688   -0.039861
     12          6           0        3.327948    0.369277    0.049641
     13          7           0        1.118165    1.315406   -0.181575
     14          1           0        2.410649    1.668174    1.399789
     15          8           0        4.626867    0.467727    0.205842
     16          1           0        4.911457    1.347022    0.449517
     17          8           0        2.846396   -0.687774   -0.262125
     18         29           0        0.566886   -0.642692   -0.032440
     19         17           0        0.145482   -2.860288    0.139426
     20          8           0        0.728895   -0.486790    2.035156
     21          8           0        0.197711   -0.609186   -2.076695
     22          1           0        0.470694   -1.407336   -2.525969
     23          1           0        1.067700    1.531698   -1.167885
     24          1           0        0.459729    1.932223    0.270466
     25          1           0       -0.731606   -0.481925   -2.280179
     26          1           0        0.724858   -1.355136    2.436095
     27          1           0        0.074036    0.031775    2.501626
     28          7           0       -3.940115    0.576221    1.674938
     29          6           0       -2.703337    0.197367   -0.365851
     30          8           0       -1.736320    0.131342    0.338412
     31          8           0       -2.590788    0.040909   -1.666042
     32          1           0       -3.412919    0.073497   -2.155581
     33          1           0       -4.844730    0.518345    2.130875
     34          1           0       -3.517607    1.459691    1.942714
     35          1           0       -3.350878   -0.160337    2.052054
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520419   0.000000
     3  H    1.083078   2.142295   0.000000
     4  H    1.082524   2.151875   1.743711   0.000000
     5  H    1.083975   2.167003   1.767415   1.760225   0.000000
     6  H    2.155234   1.084208   2.501259   2.463692   3.061743
     7  C    7.912020   7.552022   8.830538   8.239538   7.206161
     8  C    7.278102   6.660259   8.192566   7.668099   6.721852
     9  H    8.102426   7.807129   9.078525   8.290651   7.424960
    10  H    8.904528   8.517411   9.792177   9.276681   8.178556
    11  H    7.419465   7.223661   8.286016   7.791382   6.614454
    12  C    8.215950   7.416881   9.161488   8.531356   7.802583
    13  N    5.904113   5.289983   6.859374   6.241392   5.417306
    14  H    7.399004   6.719086   8.225057   7.927107   6.832949
    15  O    9.494180   8.713895  10.432063   9.816125   9.039021
    16  H    9.723898   9.046445  10.641655  10.083198   9.173999
    17  O    7.978281   7.041366   8.935197   8.231156   7.717498
    18  Cu   5.832216   4.786283   6.756827   6.131495   5.711185
    19  Cl   6.712991   5.374426   7.513855   6.939519   6.933598
    20  O    6.385831   5.239351   7.111383   6.986794   6.203722
    21  O    5.728595   4.965348   6.769629   5.652843   5.677338
    22  H    6.451655   5.625271   7.474375   6.301008   6.496421
    23  H    5.893953   5.440757   6.911444   6.066962   5.395132
    24  H    5.277226   4.782371   6.175756   5.725807   4.687301
    25  H    4.960894   4.274072   6.002935   4.790207   4.999274
    26  H    6.881087   5.606224   7.550507   7.481062   6.820235
    27  H    5.873228   4.774962   6.512314   6.585830   5.656988
    28  N    2.475816   1.490158   2.672390   3.413342   2.794924
    29  C    2.544992   1.515325   3.466701   2.855541   2.776926
    30  O    3.482311   2.376567   4.335427   3.961238   3.483878
    31  O    3.016608   2.424708   4.028110   2.837766   3.276466
    32  H    2.753967   2.476539   3.694242   2.270344   3.206124
    33  H    2.766983   2.077819   2.553140   3.703290   3.235435
    34  H    2.647886   2.094606   2.873944   3.680420   2.560042
    35  H    3.364127   2.087148   3.646471   4.203833   3.673619
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.422685   0.000000
     8  C    7.448520   1.523025   0.000000
     9  H    8.634126   1.085024   2.168103   0.000000
    10  H    9.392429   1.084931   2.177051   1.763477   0.000000
    11  H    8.171597   1.083324   2.138910   1.761863   1.739444
    12  C    8.055404   2.554290   1.519724   2.813099   2.868937
    13  N    6.066934   2.490841   1.470804   2.807122   3.434223
    14  H    7.529541   2.145997   1.086789   3.055685   2.468925
    15  O    9.359439   2.927898   2.434504   3.150301   2.762404
    16  H    9.771884   2.518783   2.454878   2.872630   2.042764
    17  O    7.543261   3.584223   2.386319   3.683541   4.038800
    18  Cu   5.258485   4.321952   2.961534   4.536147   5.119249
    19  Cl   5.408405   6.452820   5.031359   6.613128   7.139705
    20  O    5.777586   4.688245   3.214771   5.318434   5.214528
    21  O    5.320376   4.870271   3.971591   4.620073   5.816486
    22  H    5.835488   5.505482   4.595348   5.175341   6.383481
    23  H    6.197333   2.571755   2.045519   2.493467   3.619905
    24  H    5.670468   2.806427   2.041464   3.286260   3.736265
    25  H    4.578103   5.458026   4.619120   5.222253   6.463547
    26  H    5.996195   5.532417   4.032358   6.136692   5.992741
    27  H    5.387438   4.955280   3.602233   5.667934   5.503847
    28  N    2.074898   7.606358   6.634174   8.057186   8.464581
    29  C    2.118360   6.350538   5.405422   6.526453   7.341110
    30  O    3.021067   5.552507   4.457109   5.857529   6.476653
    31  O    2.734619   6.474498   5.656413   6.429658   7.520929
    32  H    2.575582   7.301380   6.563379   7.206223   8.363339
    33  H    2.317620   8.575865   7.615823   9.046880   9.415413
    34  H    2.938998   7.065569   6.208677   7.586242   7.886709
    35  H    2.444011   7.450710   6.325679   7.944198   8.260292
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.472471   0.000000
    13  N    2.694336   2.414904   0.000000
    14  H    2.492886   2.086018   2.072601   0.000000
    15  O    3.958221   1.311977   3.630378   2.788944   0.000000
    16  H    3.507492   1.903520   3.845561   2.694475   0.955787
    17  O    4.422996   1.202683   2.646886   2.915875   2.173535
    18  Cu   4.700520   2.941816   2.039681   3.284942   4.215834
    19  Cl   6.928599   4.535002   4.299486   5.217898   5.582375
    20  O    4.951304   3.380857   2.883286   2.806395   4.410406
    21  O    5.235755   3.908590   2.853554   4.708440   5.097758
    22  H    5.988293   4.237218   3.650853   5.351052   5.315301
    23  H    2.766531   2.818211   1.011007   2.900877   3.960661
    24  H    2.615141   3.273873   1.009130   2.269622   4.417462
    25  H    5.664211   4.757372   3.325085   5.295173   5.982924
    26  H    5.863712   3.929992   3.760144   3.613340   4.850004
    27  H    5.015663   4.088285   3.152377   3.058040   5.117514
    28  N    7.238584   7.450446   5.438679   6.449827   8.692710
    29  C    6.166291   6.048023   3.985956   5.606568   7.357433
    30  O    5.447123   5.078072   3.133765   4.548157   6.373452
    31  O    6.368343   6.171129   4.193366   6.087831   7.468646
    32  H    7.138980   7.098576   5.096053   7.006968   8.388677
    33  H    8.170019   8.434834   6.445064   7.382217   9.665375
    34  H    6.595367   7.185704   5.101353   5.956715   8.386488
    35  H    7.204472   6.992629   5.209536   6.079810   8.212636
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985182   0.000000
    18  Cu   4.802764   2.291496   0.000000
    19  Cl   6.364914   3.489412   2.263813   0.000000
    20  O    4.834350   3.130768   2.079786   3.093163   0.000000
    21  O    5.694550   3.211599   2.077592   3.159331   4.147825
    22  H    6.013350   3.359571   2.609908   3.053058   4.660251
    23  H    4.174274   2.984999   2.503601   4.674300   3.801125
    24  H    4.493596   3.583884   2.594884   4.804590   3.006361
    25  H    6.529965   4.113030   2.600819   3.504338   4.555789
    26  H    5.364304   3.496668   2.574140   2.806394   0.956448
    27  H    5.416795   3.980207   2.668201   3.734852   0.956736
    28  N    8.969176   7.169841   4.971312   5.555132   4.802021
    29  C    7.744134   5.620833   3.392819   4.209551   4.244187
    30  O    6.758932   4.693920   2.457930   3.539862   3.055866
    31  O    7.903493   5.662591   3.620341   4.377651   4.999763
    32  H    8.814967   6.583596   4.567220   5.151346   5.918685
    33  H    9.934629   8.144605   5.942519   6.346908   5.664341
    34  H    8.561042   7.069190   5.000433   5.944096   4.672270
    35  H    8.550230   6.636250   4.463928   4.813773   4.092848
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955725   0.000000
    23  H    2.483183   3.292222   0.000000
    24  H    3.469377   4.355780   1.612112   0.000000
    25  H    0.959808   1.536985   2.920509   3.708528   0.000000
    26  H    4.604302   4.968843   4.630337   3.945500   5.012687
    27  H    4.624624   5.244529   4.086863   2.956101   4.876331
    28  N    5.709776   6.406040   5.837190   4.813513   5.201649
    29  C    3.463177   4.161208   4.079757   3.663278   2.830868
    30  O    3.181446   3.929773   3.477421   2.840848   2.870987
    31  O    2.892575   3.494218   3.981852   4.078331   2.026593
    32  H    3.675450   4.172830   4.814337   4.933352   2.741069
    33  H    6.663421   7.324492   6.845840   5.796331   6.113569
    34  H    5.851451   6.640445   5.541304   4.340379   5.418902
    35  H    5.462647   6.092431   5.723182   4.698253   5.072696
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.533423   0.000000
    28  N    5.106023   4.134397   0.000000
    29  C    4.691874   3.995453   2.416189   0.000000
    30  O    3.559114   2.822552   2.615517   1.198109   0.000000
    31  O    5.456187   4.946799   3.642717   1.314399   2.180855
    32  H    6.343948   5.818090   3.899172   1.929245   3.005716
    33  H    5.884166   4.956659   1.014671   3.304880   3.609004
    34  H    5.115191   3.905281   1.015252   2.754263   2.740671
    35  H    4.264582   3.459633   1.015841   2.528542   2.372434
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957397   0.000000
    33  H    4.441258   4.541109   0.000000
    34  H    3.986860   4.327645   1.637923   0.000000
    35  H    3.800325   4.214584   1.642686   1.632251   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.07D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.766134   -1.690549   -0.372176
      2          6           0        4.084439   -0.456360    0.196808
      3          1           0        5.708456   -1.852205    0.136698
      4          1           0        4.988380   -1.548464   -1.422071
      5          1           0        4.145369   -2.572694   -0.265058
      6          1           0        4.686278    0.427567    0.018003
      7          6           0       -3.053946   -2.884540   -0.227971
      8          6           0       -2.477663   -1.588228    0.326174
      9          1           0       -3.202664   -2.824022   -1.301049
     10          1           0       -3.997511   -3.144574    0.240156
     11          1           0       -2.368233   -3.696460   -0.017796
     12          6           0       -3.330399   -0.360669    0.051394
     13          7           0       -1.122558   -1.312536   -0.174772
     14          1           0       -2.415122   -1.652963    1.409229
     15          8           0       -4.629448   -0.455608    0.208684
     16          1           0       -4.915662   -1.332817    0.457913
     17          8           0       -2.846902    0.693484   -0.267100
     18         29           0       -0.567396    0.645368   -0.037986
     19         17           0       -0.141594    2.863158    0.119969
     20          8           0       -0.728917    0.502605    2.030597
     21          8           0       -0.199072    0.598466   -2.082130
     22          1           0       -0.470667    1.394347   -2.536244
     23          1           0       -1.072893   -1.535036   -1.159740
     24          1           0       -0.465154   -1.927825    0.280841
     25          1           0        0.729917    0.468127   -2.285167
     26          1           0       -0.723030    1.373411    2.426142
     27          1           0       -0.074894   -0.014338    2.500030
     28          7           0        3.937868   -0.571751    1.675244
     29          6           0        2.701051   -0.203139   -0.367395
     30          8           0        1.734435   -0.130857    0.336803
     31          8           0        2.588310   -0.054525   -1.668490
     32          1           0        3.410188   -0.091756   -2.158122
     33          1           0        4.842770   -0.512819    2.130478
     34          1           0        3.513737   -1.452715    1.948650
     35          1           0        3.350216    0.168282    2.048004
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5813172      0.2226008      0.1956433
 Leave Link  202 at Thu Mar  4 12:20:12 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.2495123123 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2647
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.38D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.84%
 GePol: Cavity surface area                          =    348.435 Ang**2
 GePol: Cavity volume                                =    365.208 Ang**3
 Leave Link  301 at Thu Mar  4 12:20:12 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  6.22D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   543   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 12:20:14 2021, MaxMem=   805306368 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 12:20:14 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.002656   -0.000182    0.001196 Ang=   0.33 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999459   -0.030820    0.001424   -0.011377 Ang=  -3.77 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 8.74D-02
 Max alpha theta=  4.227 degrees.
 Max  beta theta=  4.231 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Thu Mar  4 12:20:15 2021, MaxMem=   805306368 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21019827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2647.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.08D-15 for   2281   1393.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2625.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.80D-10 for   2218   2184.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for    511.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.69D-15 for   1799    573.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    495.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.41D-16 for   2645   2529.
 E= -2901.20000700660    
 DIIS: error= 5.52D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20000700660     IErMin= 1 ErrMin= 5.52D-05
 ErrMax= 5.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 1.13D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   325.117 Goal=   None    Shift=    0.000
 Gap=   324.783 Goal=   None    Shift=    0.000
 RMSDP=5.69D-05 MaxDP=1.30D-02              OVMax= 4.20D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.29D-05    CP:  1.00D+00
 E= -2901.20001005720     Delta-E=       -0.000003050599 Rises=F Damp=F
 DIIS: error= 2.04D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20001005720     IErMin= 2 ErrMin= 2.04D-05
 ErrMax= 2.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 1.13D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D+00 0.819D+00
 Coeff:      0.181D+00 0.819D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.84D-06 MaxDP=1.05D-03 DE=-3.05D-06 OVMax= 1.96D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.88D-06    CP:  1.00D+00  1.05D+00
 E= -2901.20001019999     Delta-E=       -0.000000142792 Rises=F Damp=F
 DIIS: error= 2.13D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20001019999     IErMin= 2 ErrMin= 2.04D-05
 ErrMax= 2.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 1.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-01 0.446D+00 0.581D+00
 Coeff:     -0.272D-01 0.446D+00 0.581D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.03D-06 MaxDP=4.00D-04 DE=-1.43D-07 OVMax= 9.06D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.00D+00  1.06D+00  7.16D-01
 E= -2901.20001039282     Delta-E=       -0.000000192827 Rises=F Damp=F
 DIIS: error= 2.90D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20001039282     IErMin= 4 ErrMin= 2.90D-06
 ErrMax= 2.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 1.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-01 0.183D+00 0.260D+00 0.573D+00
 Coeff:     -0.159D-01 0.183D+00 0.260D+00 0.573D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.11D-07 MaxDP=1.68D-05 DE=-1.93D-07 OVMax= 1.68D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.02D-07    CP:  1.00D+00  1.06D+00  7.27D-01  9.98D-01
 E= -2901.20001039617     Delta-E=       -0.000000003357 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20001039617     IErMin= 5 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 2.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-02 0.166D-02 0.137D-01 0.262D+00 0.725D+00
 Coeff:     -0.225D-02 0.166D-02 0.137D-01 0.262D+00 0.725D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.54D-08 MaxDP=6.48D-06 DE=-3.36D-09 OVMax= 1.08D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.05D-08    CP:  1.00D+00  1.06D+00  7.33D-01  1.05D+00  1.12D+00
 E= -2901.20001039711     Delta-E=       -0.000000000934 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20001039711     IErMin= 6 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-10 BMatP= 3.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.906D-03-0.222D-01-0.254D-01 0.530D-01 0.342D+00 0.652D+00
 Coeff:      0.906D-03-0.222D-01-0.254D-01 0.530D-01 0.342D+00 0.652D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.68D-08 MaxDP=4.52D-06 DE=-9.34D-10 OVMax= 7.99D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.56D-08    CP:  1.00D+00  1.06D+00  7.37D-01  1.07D+00  1.16D+00
                    CP:  1.12D+00
 E= -2901.20001039740     Delta-E=       -0.000000000294 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20001039740     IErMin= 7 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 7.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.660D-03-0.891D-02-0.115D-01-0.154D-01 0.313D-01 0.269D+00
 Coeff-Com:  0.734D+00
 Coeff:      0.660D-03-0.891D-02-0.115D-01-0.154D-01 0.313D-01 0.269D+00
 Coeff:      0.734D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.36D-08 MaxDP=5.33D-06 DE=-2.94D-10 OVMax= 8.53D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.04D-08    CP:  1.00D+00  1.06D+00  7.40D-01  1.07D+00  1.20D+00
                    CP:  1.23D+00  1.47D+00
 E= -2901.20001039784     Delta-E=       -0.000000000438 Rises=F Damp=F
 DIIS: error= 1.28D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20001039784     IErMin= 8 ErrMin= 1.28D-06
 ErrMax= 1.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 3.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.578D-03 0.169D-01 0.190D-01-0.546D-01-0.305D+00-0.515D+00
 Coeff-Com:  0.232D+00 0.161D+01
 Coeff:     -0.578D-03 0.169D-01 0.190D-01-0.546D-01-0.305D+00-0.515D+00
 Coeff:      0.232D+00 0.161D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.86D-08 MaxDP=6.05D-06 DE=-4.38D-10 OVMax= 2.22D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.63D-08    CP:  1.00D+00  1.06D+00  7.41D-01  1.07D+00  1.27D+00
                    CP:  1.66D+00  2.52D+00  2.79D+00
 E= -2901.20001039858     Delta-E=       -0.000000000745 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20001039858     IErMin= 9 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 2.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.719D-03 0.992D-02 0.121D-01 0.197D-01-0.171D-01-0.282D+00
 Coeff-Com: -0.917D+00-0.110D+00 0.228D+01
 Coeff:     -0.719D-03 0.992D-02 0.121D-01 0.197D-01-0.171D-01-0.282D+00
 Coeff:     -0.917D+00-0.110D+00 0.228D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=1.16D-05 DE=-7.45D-10 OVMax= 4.27D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.72D-08    CP:  1.00D+00  1.06D+00  7.42D-01  1.07D+00  1.38D+00
                    CP:  2.29D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20001039959     Delta-E=       -0.000000001008 Rises=F Damp=F
 DIIS: error= 5.17D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20001039959     IErMin=10 ErrMin= 5.17D-07
 ErrMax= 5.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 1.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-03-0.625D-02-0.756D-02 0.376D-01 0.148D+00 0.241D+00
 Coeff-Com: -0.478D+00-0.807D+00 0.640D+00 0.123D+01
 Coeff:      0.110D-03-0.625D-02-0.756D-02 0.376D-01 0.148D+00 0.241D+00
 Coeff:     -0.478D+00-0.807D+00 0.640D+00 0.123D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.07D-08 MaxDP=7.41D-06 DE=-1.01D-09 OVMax= 2.55D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.58D-08    CP:  1.00D+00  1.06D+00  7.43D-01  1.07D+00  1.42D+00
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
 E= -2901.20001039977     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 2.47D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20001039977     IErMin=11 ErrMin= 2.47D-07
 ErrMax= 2.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 4.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.210D-03-0.482D-02-0.597D-02 0.106D-01 0.589D-01 0.170D+00
 Coeff-Com:  0.182D-02-0.252D+00-0.282D+00 0.429D+00 0.874D+00
 Coeff:      0.210D-03-0.482D-02-0.597D-02 0.106D-01 0.589D-01 0.170D+00
 Coeff:      0.182D-02-0.252D+00-0.282D+00 0.429D+00 0.874D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.12D-08 MaxDP=2.33D-06 DE=-1.76D-10 OVMax= 6.18D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.80D-09    CP:  1.00D+00  1.06D+00  7.43D-01  1.07D+00  1.43D+00
                    CP:  2.68D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.26D+00
 E= -2901.20001039987     Delta-E=       -0.000000000101 Rises=F Damp=F
 DIIS: error= 2.08D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20001039987     IErMin=12 ErrMin= 2.08D-07
 ErrMax= 2.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-12 BMatP= 1.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.628D-05 0.934D-03 0.118D-02-0.833D-02-0.321D-01-0.351D-01
 Coeff-Com:  0.115D+00 0.191D+00-0.219D+00-0.277D+00 0.179D+00 0.109D+01
 Coeff:      0.628D-05 0.934D-03 0.118D-02-0.833D-02-0.321D-01-0.351D-01
 Coeff:      0.115D+00 0.191D+00-0.219D+00-0.277D+00 0.179D+00 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=1.41D-06 DE=-1.01D-10 OVMax= 2.47D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.14D-09    CP:  1.00D+00  1.06D+00  7.43D-01  1.07D+00  1.44D+00
                    CP:  2.72D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.39D+00  1.64D+00
 E= -2901.20001039983     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 1.82D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2901.20001039987     IErMin=13 ErrMin= 1.82D-07
 ErrMax= 1.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 5.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.731D-04 0.152D-02 0.190D-02-0.196D-02-0.176D-01-0.470D-01
 Coeff-Com: -0.287D-01 0.768D-01 0.117D+00-0.118D+00-0.296D+00-0.151D+00
 Coeff-Com:  0.146D+01
 Coeff:     -0.731D-04 0.152D-02 0.190D-02-0.196D-02-0.176D-01-0.470D-01
 Coeff:     -0.287D-01 0.768D-01 0.117D+00-0.118D+00-0.296D+00-0.151D+00
 Coeff:      0.146D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.28D-09 MaxDP=1.19D-06 DE= 3.64D-11 OVMax= 2.23D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.36D-09    CP:  1.00D+00  1.06D+00  7.43D-01  1.07D+00  1.44D+00
                    CP:  2.74D+00  3.00D+00  3.00D+00  3.00D+00  2.07D+00
                    CP:  1.46D+00  2.17D+00  2.03D+00
 E= -2901.20001039993     Delta-E=       -0.000000000103 Rises=F Damp=F
 DIIS: error= 1.51D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20001039993     IErMin=14 ErrMin= 1.51D-07
 ErrMax= 1.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 3.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.561D-05-0.108D-02-0.140D-02 0.908D-02 0.362D-01 0.393D-01
 Coeff-Com: -0.123D+00-0.213D+00 0.241D+00 0.300D+00-0.194D+00-0.124D+01
 Coeff-Com:  0.172D+00 0.198D+01
 Coeff:     -0.561D-05-0.108D-02-0.140D-02 0.908D-02 0.362D-01 0.393D-01
 Coeff:     -0.123D+00-0.213D+00 0.241D+00 0.300D+00-0.194D+00-0.124D+01
 Coeff:      0.172D+00 0.198D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.39D-08 MaxDP=2.10D-06 DE=-1.03D-10 OVMax= 4.74D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.16D-09    CP:  1.00D+00  1.06D+00  7.44D-01  1.07D+00  1.44D+00
                    CP:  2.77D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.59D+00  2.97D+00  3.00D+00  2.84D+00
 E= -2901.20001039988     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 9.39D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2901.20001039993     IErMin=15 ErrMin= 9.39D-08
 ErrMax= 9.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 2.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.590D-04-0.204D-02-0.259D-02 0.700D-02 0.400D-01 0.655D-01
 Coeff-Com: -0.389D-01-0.213D+00 0.364D-01 0.299D+00 0.177D+00-0.606D+00
 Coeff-Com: -0.126D+01 0.114D+01 0.135D+01
 Coeff:      0.590D-04-0.204D-02-0.259D-02 0.700D-02 0.400D-01 0.655D-01
 Coeff:     -0.389D-01-0.213D+00 0.364D-01 0.299D+00 0.177D+00-0.606D+00
 Coeff:     -0.126D+01 0.114D+01 0.135D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.50D-08 MaxDP=2.24D-06 DE= 5.09D-11 OVMax= 5.43D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.16D-09    CP:  1.00D+00  1.06D+00  7.44D-01  1.07D+00  1.45D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.71D+00  3.00D+00  3.00D+00  3.00D+00  2.71D+00
 E= -2901.20001039994     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 3.04D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20001039994     IErMin=16 ErrMin= 3.04D-08
 ErrMax= 3.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 1.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.280D-04-0.603D-03-0.766D-03 0.357D-03 0.780D-02 0.180D-01
 Coeff-Com:  0.226D-01-0.346D-01-0.581D-01 0.462D-01 0.137D+00 0.845D-01
 Coeff-Com: -0.621D+00-0.604D-01 0.628D+00 0.831D+00
 Coeff:      0.280D-04-0.603D-03-0.766D-03 0.357D-03 0.780D-02 0.180D-01
 Coeff:      0.226D-01-0.346D-01-0.581D-01 0.462D-01 0.137D+00 0.845D-01
 Coeff:     -0.621D+00-0.604D-01 0.628D+00 0.831D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.99D-09 MaxDP=7.22D-07 DE=-5.28D-11 OVMax= 1.81D-06

 Error on total polarization charges =  0.01190
 SCF Done:  E(UBHandHLYP) =  -2901.20001040     A.U. after   16 cycles
            NFock= 16  Conv=0.50D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896915460454D+03 PE=-1.071934277640D+04 EE= 2.988977793237D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Mar  4 12:38:21 2021, MaxMem=   805306368 cpu:      4340.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 Leave Link  701 at Thu Mar  4 12:38:29 2021, MaxMem=   805306368 cpu:        33.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 12:38:29 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 12:40:45 2021, MaxMem=   805306368 cpu:       542.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.39613180D+00-6.44370646D+00 2.26342369D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000042169    0.000009137    0.000284736
      2        6           0.000039206   -0.000088406   -0.000508905
      3        1           0.000118378    0.000038567   -0.000378039
      4        1           0.000009109   -0.000139179   -0.000042360
      5        1          -0.000126803   -0.000131203    0.000247428
      6        1           0.000082919   -0.000030256   -0.000244608
      7        6           0.000003849   -0.000020579   -0.000036178
      8        6           0.000024831    0.000051078    0.000064032
      9        1           0.000028831    0.000018650   -0.000018002
     10        1           0.000012210   -0.000036845   -0.000004398
     11        1           0.000004836    0.000002613   -0.000021700
     12        6           0.000055251   -0.000013666    0.000071335
     13        7          -0.000254133    0.000026909   -0.000105672
     14        1          -0.000020221    0.000026322   -0.000013659
     15        8          -0.000040445    0.000015027   -0.000009095
     16        1          -0.000016208    0.000041440    0.000002690
     17        8           0.000074216    0.000003216   -0.000063168
     18       29           0.000039319   -0.000468261    0.000230239
     19       17           0.000014840   -0.000100607    0.000026193
     20        8          -0.000782013    0.000632131    0.000247639
     21        8          -0.000499161    0.000277690    0.000111974
     22        1           0.000013919   -0.000040902   -0.000029852
     23        1          -0.000013077   -0.000081736    0.000001482
     24        1           0.000167500   -0.000067987    0.000143959
     25        1           0.000187496    0.000040894   -0.000421309
     26        1           0.000121239   -0.000075114    0.000069119
     27        1           0.000728305   -0.000298796   -0.000290990
     28        7          -0.000002569   -0.000690836   -0.000267841
     29        6           0.000785756   -0.000201238    0.000807502
     30        8          -0.000799087    0.000325225   -0.000763065
     31        8           0.000526867   -0.000112449    0.000486651
     32        1          -0.000513632    0.000140553   -0.000106796
     33        1          -0.000237127    0.000061209    0.000431930
     34        1           0.000464156    0.000563174   -0.000027090
     35        1          -0.000156385    0.000324224    0.000125819
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000807502 RMS     0.000283533
 Leave Link  716 at Thu Mar  4 12:40:45 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001114010 RMS     0.000241276
 Search for a local minimum.
 Step number   4 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24128D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3    1    4
 ITU=  0 -1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00327   0.00462   0.00481   0.00499   0.00506
     Eigenvalues ---    0.00563   0.00678   0.00777   0.01078   0.01117
     Eigenvalues ---    0.01348   0.01382   0.01514   0.01571   0.01795
     Eigenvalues ---    0.02569   0.02744   0.02758   0.02855   0.03830
     Eigenvalues ---    0.03987   0.04109   0.04366   0.04659   0.04696
     Eigenvalues ---    0.05427   0.05448   0.05564   0.05577   0.05746
     Eigenvalues ---    0.05780   0.05823   0.06061   0.06258   0.09468
     Eigenvalues ---    0.10002   0.11452   0.11709   0.11908   0.11939
     Eigenvalues ---    0.12827   0.13142   0.13370   0.15079   0.15576
     Eigenvalues ---    0.15907   0.15963   0.15993   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16055   0.16892   0.18003
     Eigenvalues ---    0.18205   0.18956   0.20090   0.22057   0.23863
     Eigenvalues ---    0.24958   0.24996   0.25000   0.25523   0.30084
     Eigenvalues ---    0.30244   0.30384   0.30731   0.33564   0.35186
     Eigenvalues ---    0.35391   0.35405   0.35481   0.35495   0.35563
     Eigenvalues ---    0.35596   0.35642   0.35692   0.44195   0.45119
     Eigenvalues ---    0.45200   0.45803   0.46108   0.51224   0.54897
     Eigenvalues ---    0.56085   0.56250   0.56391   0.56401   0.59266
     Eigenvalues ---    0.63937   0.65884   1.03485   1.04740
 RFO step:  Lambda=-7.46334718D-05 EMin= 3.26658513D-03
 Quartic linear search produced a step of -0.63087.
 Iteration  1 RMS(Cart)=  0.02096681 RMS(Int)=  0.00015861
 Iteration  2 RMS(Cart)=  0.00035219 RMS(Int)=  0.00000353
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000353
 ITry= 1 IFail=0 DXMaxC= 8.60D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87318  -0.00020   0.00013  -0.00122  -0.00109   2.87209
    R2        2.04672  -0.00027   0.00010  -0.00108  -0.00097   2.04575
    R3        2.04567   0.00005  -0.00002   0.00028   0.00025   2.04593
    R4        2.04842  -0.00015   0.00005  -0.00052  -0.00047   2.04794
    R5        2.04886   0.00002   0.00000   0.00009   0.00009   2.04895
    R6        2.81599   0.00028  -0.00006   0.00051   0.00044   2.81644
    R7        2.86355  -0.00029   0.00014  -0.00142  -0.00128   2.86227
    R8        2.87810   0.00000  -0.00001   0.00015   0.00014   2.87824
    R9        2.05040   0.00001   0.00000   0.00002   0.00002   2.05042
   R10        2.05022   0.00001   0.00000   0.00004   0.00003   2.05025
   R11        2.04719   0.00000   0.00000   0.00003   0.00002   2.04721
   R12        2.87186   0.00001   0.00001  -0.00021  -0.00021   2.87165
   R13        2.77942   0.00015  -0.00003   0.00017   0.00014   2.77955
   R14        2.05373   0.00000   0.00001  -0.00009  -0.00008   2.05366
   R15        2.47928  -0.00005   0.00001  -0.00005  -0.00005   2.47923
   R16        2.27274  -0.00002   0.00000  -0.00002  -0.00002   2.27272
   R17        3.85444  -0.00004   0.00007  -0.00135  -0.00128   3.85316
   R18        1.91053  -0.00002   0.00001  -0.00010  -0.00009   1.91043
   R19        1.90698  -0.00008   0.00003  -0.00036  -0.00032   1.90665
   R20        1.80618   0.00003  -0.00001   0.00006   0.00005   1.80623
   R21        4.27799   0.00010   0.00004  -0.00098  -0.00093   4.27705
   R22        3.93023   0.00002   0.00007  -0.00139  -0.00133   3.92890
   R23        3.92608   0.00037  -0.00032   0.00270   0.00238   3.92846
   R24        1.80743   0.00011  -0.00003   0.00038   0.00034   1.80777
   R25        1.80797  -0.00081   0.00022  -0.00237  -0.00215   1.80582
   R26        1.80606   0.00004  -0.00002   0.00019   0.00018   1.80624
   R27        1.81377  -0.00022   0.00008  -0.00118  -0.00110   1.81268
   R28        3.82971  -0.00011   0.00056  -0.00986  -0.00930   3.82040
   R29        1.91745   0.00040  -0.00012   0.00127   0.00115   1.91860
   R30        1.91855   0.00067  -0.00018   0.00189   0.00171   1.92026
   R31        1.91966  -0.00027   0.00011  -0.00114  -0.00103   1.91863
   R32        2.26410  -0.00111   0.00015  -0.00170  -0.00155   2.26255
   R33        2.48385  -0.00035   0.00008  -0.00067  -0.00059   2.48326
   R34        1.80922   0.00050  -0.00014   0.00145   0.00131   1.81053
    A1        1.91285   0.00035  -0.00034   0.00368   0.00335   1.91620
    A2        1.92672  -0.00019   0.00019  -0.00167  -0.00148   1.92524
    A3        1.94642  -0.00014   0.00017  -0.00191  -0.00174   1.94468
    A4        1.87198  -0.00011   0.00013  -0.00151  -0.00138   1.87059
    A5        1.90748  -0.00010   0.00004  -0.00047  -0.00043   1.90704
    A6        1.89677   0.00020  -0.00019   0.00188   0.00169   1.89846
    A7        1.92964  -0.00005   0.00007  -0.00049  -0.00042   1.92922
    A8        1.93107  -0.00017   0.00005  -0.00040  -0.00035   1.93072
    A9        1.98847   0.00001   0.00025  -0.00207  -0.00182   1.98664
   A10        1.85600   0.00029  -0.00057   0.00513   0.00456   1.86056
   A11        1.88507  -0.00010   0.00021  -0.00206  -0.00185   1.88321
   A12        1.86769   0.00004  -0.00007   0.00039   0.00032   1.86800
   A13        1.94360   0.00006  -0.00004   0.00038   0.00033   1.94394
   A14        1.95636  -0.00007   0.00006  -0.00065  -0.00059   1.95577
   A15        1.90479   0.00001  -0.00002   0.00030   0.00028   1.90506
   A16        1.89747  -0.00001   0.00003  -0.00027  -0.00024   1.89723
   A17        1.89698  -0.00002   0.00000  -0.00003  -0.00003   1.89696
   A18        1.86205   0.00002  -0.00002   0.00028   0.00026   1.86231
   A19        1.99261  -0.00020   0.00009  -0.00076  -0.00066   1.99194
   A20        1.96517   0.00004  -0.00008   0.00081   0.00074   1.96591
   A21        1.91099   0.00003  -0.00001   0.00035   0.00034   1.91133
   A22        1.87967   0.00020  -0.00009   0.00012   0.00003   1.87969
   A23        1.83443   0.00003   0.00000   0.00007   0.00007   1.83450
   A24        1.87294  -0.00009   0.00009  -0.00066  -0.00057   1.87237
   A25        2.06628  -0.00017   0.00007  -0.00071  -0.00064   2.06564
   A26        2.12975   0.00017  -0.00004   0.00014   0.00009   2.12984
   A27        2.08659   0.00001  -0.00003   0.00052   0.00049   2.08708
   A28        1.99090   0.00021  -0.00009   0.00046   0.00037   1.99127
   A29        1.91328   0.00002  -0.00007   0.00071   0.00064   1.91392
   A30        1.90938  -0.00020   0.00017  -0.00148  -0.00131   1.90806
   A31        1.83715  -0.00007   0.00000  -0.00048  -0.00048   1.83668
   A32        1.95809  -0.00006   0.00014  -0.00075  -0.00062   1.95748
   A33        1.84801   0.00010  -0.00016   0.00176   0.00160   1.84961
   A34        1.97597  -0.00005   0.00004  -0.00036  -0.00032   1.97565
   A35        1.55047  -0.00037   0.00040  -0.00405  -0.00365   1.54682
   A36        1.53139   0.00006   0.00021  -0.00235  -0.00214   1.52925
   A37        1.58325   0.00022  -0.00020   0.00246   0.00226   1.58551
   A38        1.62825   0.00008  -0.00024   0.00305   0.00281   1.63106
   A39        1.92661   0.00001  -0.00020   0.00183   0.00162   1.92823
   A40        2.06237   0.00021  -0.00036   0.00401   0.00363   2.06601
   A41        1.85961  -0.00006  -0.00026   0.00214   0.00186   1.86147
   A42        1.98048  -0.00047   0.00002   0.00031   0.00033   1.98082
   A43        1.96361   0.00078  -0.00067   0.00324   0.00257   1.96618
   A44        1.86254  -0.00023   0.00034  -0.00276  -0.00242   1.86012
   A45        2.60257   0.00033  -0.00015  -0.00151  -0.00167   2.60090
   A46        1.93147   0.00041  -0.00043   0.00465   0.00421   1.93568
   A47        1.95569  -0.00041   0.00043  -0.00435  -0.00392   1.95177
   A48        1.94394   0.00030  -0.00026   0.00256   0.00230   1.94625
   A49        1.87773   0.00000  -0.00001   0.00015   0.00015   1.87788
   A50        1.88490  -0.00025   0.00009  -0.00114  -0.00106   1.88384
   A51        1.86675  -0.00007   0.00020  -0.00207  -0.00188   1.86487
   A52        2.12678   0.00052  -0.00038   0.00418   0.00380   2.13058
   A53        2.05529  -0.00081   0.00053  -0.00530  -0.00477   2.05052
   A54        2.10109   0.00029  -0.00016   0.00110   0.00094   2.10203
   A55        1.99218   0.00056  -0.00044   0.00227   0.00183   1.99401
   A56        2.26739  -0.00014   0.00010  -0.00016  -0.00005   2.26734
   A57        2.01331  -0.00038   0.00035  -0.00247  -0.00211   2.01120
   A58        3.15964   0.00014  -0.00004   0.00070   0.00066   3.16030
   A59        3.21150   0.00030  -0.00044   0.00551   0.00507   3.21657
   A60        3.05695   0.00003  -0.00064   0.00662   0.00598   3.06292
   A61        3.02535   0.00015  -0.00101   0.00129   0.00025   3.02560
    D1        1.09811   0.00002   0.00189  -0.00014   0.00175   1.09986
    D2       -0.95339  -0.00020   0.00253  -0.00593  -0.00340  -0.95679
    D3       -3.05844  -0.00014   0.00240  -0.00469  -0.00229  -3.06072
    D4       -0.96006   0.00006   0.00182   0.00047   0.00230  -0.95776
    D5       -3.01156  -0.00016   0.00246  -0.00532  -0.00286  -3.01442
    D6        1.16658  -0.00009   0.00234  -0.00408  -0.00174   1.16484
    D7       -3.07052   0.00004   0.00182   0.00051   0.00233  -3.06819
    D8        1.16117  -0.00018   0.00246  -0.00528  -0.00283   1.15834
    D9       -0.94388  -0.00012   0.00233  -0.00404  -0.00171  -0.94559
   D10        1.20985  -0.00006   0.00070  -0.00074  -0.00004   1.20981
   D11       -0.88593  -0.00007   0.00072  -0.00120  -0.00048  -0.88641
   D12       -2.97631   0.00010   0.00036   0.00265   0.00301  -2.97331
   D13       -0.88631  -0.00008   0.00093  -0.00304  -0.00211  -0.88842
   D14       -2.98210  -0.00009   0.00096  -0.00350  -0.00254  -2.98464
   D15        1.21071   0.00008   0.00059   0.00035   0.00094   1.21165
   D16       -2.89781  -0.00013   0.00100  -0.00331  -0.00231  -2.90012
   D17        1.28959  -0.00013   0.00102  -0.00377  -0.00275   1.28684
   D18       -0.80079   0.00003   0.00065   0.00008   0.00073  -0.80005
   D19        2.13716   0.00002  -0.00175   0.00249   0.00073   2.13789
   D20       -1.01154   0.00020  -0.00165  -0.00181  -0.00346  -1.01500
   D21       -1.99495  -0.00011  -0.00133  -0.00108  -0.00241  -1.99736
   D22        1.13953   0.00007  -0.00123  -0.00538  -0.00661   1.13293
   D23       -0.00300   0.00020  -0.00193   0.00405   0.00212  -0.00087
   D24        3.13148   0.00038  -0.00183  -0.00024  -0.00207   3.12941
   D25        1.01279   0.00006  -0.00009   0.00014   0.00005   1.01285
   D26       -1.13755  -0.00008   0.00003  -0.00008  -0.00005  -1.13761
   D27        3.06365  -0.00002  -0.00004   0.00000  -0.00004   3.06361
   D28       -1.11731   0.00007  -0.00013   0.00068   0.00055  -1.11676
   D29        3.01552  -0.00006  -0.00002   0.00046   0.00044   3.01597
   D30        0.93354   0.00000  -0.00008   0.00054   0.00046   0.93400
   D31        3.10707   0.00008  -0.00013   0.00054   0.00041   3.10748
   D32        0.95672  -0.00006  -0.00001   0.00032   0.00030   0.95703
   D33       -1.12526   0.00001  -0.00007   0.00039   0.00032  -1.12494
   D34        0.74999  -0.00004  -0.00090   0.00062  -0.00028   0.74972
   D35       -2.42781   0.00000  -0.00092  -0.00129  -0.00221  -2.43001
   D36        2.94598   0.00002  -0.00100   0.00124   0.00024   2.94622
   D37       -0.23182   0.00006  -0.00102  -0.00067  -0.00169  -0.23351
   D38       -1.34433   0.00002  -0.00094   0.00057  -0.00037  -1.34470
   D39        1.76105   0.00006  -0.00096  -0.00134  -0.00230   1.75875
   D40        2.77748   0.00003  -0.00007  -0.00240  -0.00247   2.77501
   D41        0.72269  -0.00003   0.00004  -0.00258  -0.00255   0.72014
   D42       -1.29658  -0.00004   0.00018  -0.00426  -0.00408  -1.30066
   D43        0.56534   0.00012  -0.00006  -0.00209  -0.00215   0.56318
   D44       -1.48946   0.00006   0.00004  -0.00227  -0.00223  -1.49169
   D45        2.77446   0.00004   0.00018  -0.00395  -0.00377   2.77069
   D46       -1.40172   0.00004  -0.00006  -0.00192  -0.00198  -1.40369
   D47        2.82667  -0.00002   0.00004  -0.00210  -0.00205   2.82462
   D48        0.80741  -0.00004   0.00019  -0.00378  -0.00359   0.80382
   D49       -0.03958   0.00002  -0.00012   0.00016   0.00004  -0.03954
   D50        3.13730  -0.00002  -0.00010   0.00203   0.00193   3.13923
   D51        1.09899  -0.00014   0.00040  -0.00004   0.00036   1.09935
   D52       -2.16436  -0.00001  -0.00061   0.00117   0.00056  -2.16379
   D53       -3.08618  -0.00004   0.00026   0.00078   0.00104  -3.08514
   D54       -0.06634   0.00009  -0.00074   0.00199   0.00125  -0.06509
   D55       -1.08451   0.00001   0.00014   0.00223   0.00236  -1.08215
   D56        1.93532   0.00014  -0.00087   0.00343   0.00257   1.93789
   D57       -2.90221   0.00002  -0.00020   0.00594   0.00574  -2.89647
   D58        1.23542  -0.00008   0.00062  -0.00179  -0.00117   1.23425
   D59        0.15328   0.00003  -0.00084   0.01244   0.01160   0.16488
   D60       -1.99228  -0.00006  -0.00002   0.00471   0.00469  -1.98759
   D61       -0.45866   0.00004   0.00177   0.00147   0.00325  -0.45541
   D62        1.65937   0.00015   0.00123   0.00319   0.00444   1.66381
   D63       -2.58737  -0.00017   0.00300  -0.00819  -0.00521  -2.59258
   D64       -0.46934  -0.00006   0.00246  -0.00648  -0.00402  -0.47337
   D65        2.44983   0.00010   0.00182  -0.00350  -0.00168   2.44815
   D66       -1.71645   0.00004   0.00178  -0.00446  -0.00268  -1.71913
   D67       -0.60711   0.00007   0.00246  -0.01012  -0.00766  -0.61477
   D68        1.50979   0.00001   0.00242  -0.01107  -0.00866   1.50113
   D69        0.24954   0.00069   0.00210  -0.01877  -0.01667   0.23287
   D70        2.43247   0.00044   0.00193  -0.01823  -0.01630   2.41617
   D71       -0.16474   0.00076   0.00454   0.03742   0.04196  -0.12278
   D72        3.13990   0.00046   0.00440   0.04036   0.04477  -3.09851
   D73       -3.03652   0.00002  -0.00047   0.00662   0.00615  -3.03037
   D74       -0.03315   0.00028  -0.00037   0.00428   0.00391  -0.02924
   D75        0.09807   0.00020  -0.00037   0.00241   0.00204   0.10011
   D76        3.10144   0.00046  -0.00027   0.00007  -0.00020   3.10125
         Item               Value     Threshold  Converged?
 Maximum Force            0.001114     0.000450     NO 
 RMS     Force            0.000241     0.000300     YES
 Maximum Displacement     0.085992     0.001800     NO 
 RMS     Displacement     0.021032     0.001200     NO 
 Predicted change in Energy=-3.199562D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 12:40:45 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.793854    1.655091   -0.390118
      2          6           0       -4.084978    0.447460    0.200680
      3          1           0       -5.739728    1.807698    0.113839
      4          1           0       -5.012781    1.487297   -1.437048
      5          1           0       -4.191485    2.551372   -0.299054
      6          1           0       -4.666430   -0.452857    0.036509
      7          6           0        3.056332    2.885302   -0.236757
      8          6           0        2.478713    1.591342    0.321675
      9          1           0        3.202471    2.822442   -1.310065
     10          1           0        4.001773    3.143658    0.228546
     11          1           0        2.373134    3.699349   -0.026553
     12          6           0        3.328924    0.362108    0.047170
     13          7           0        1.121721    1.316422   -0.174782
     14          1           0        2.418808    1.658242    1.404707
     15          8           0        4.628414    0.456346    0.201005
     16          1           0        4.915656    1.333970    0.447686
     17          8           0        2.843079   -0.692564   -0.265951
     18         29           0        0.565244   -0.640270   -0.036114
     19         17           0        0.125112   -2.854354    0.127381
     20          8           0        0.734866   -0.490098    2.030590
     21          8           0        0.192505   -0.589171   -2.080637
     22          1           0        0.463346   -1.383967   -2.537291
     23          1           0        1.068326    1.538630   -1.159571
     24          1           0        0.467131    1.931639    0.284583
     25          1           0       -0.735982   -0.459731   -2.283793
     26          1           0        0.735123   -1.359163    2.430423
     27          1           0        0.085992    0.028519    2.503000
     28          7           0       -3.936946    0.595625    1.676284
     29          6           0       -2.698454    0.215464   -0.363133
     30          8           0       -1.726523    0.176847    0.334978
     31          8           0       -2.592873    0.042052   -1.661439
     32          1           0       -3.420688    0.053276   -2.143659
     33          1           0       -4.837844    0.527372    2.139443
     34          1           0       -3.529800    1.492250    1.927031
     35          1           0       -3.331183   -0.121258    2.063528
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519842   0.000000
     3  H    1.082562   2.143826   0.000000
     4  H    1.082658   2.150403   1.742516   0.000000
     5  H    1.083725   2.165069   1.766519   1.761197   0.000000
     6  H    2.154459   1.084255   2.503609   2.460798   3.059994
     7  C    7.947475   7.558620   8.868756   8.276817   7.255773
     8  C    7.307594   6.663718   8.223915   7.695870   6.767459
     9  H    8.133278   7.812157   9.111538   8.324008   7.467677
    10  H    8.942126   8.524423   9.833351   9.315574   8.231563
    11  H    7.461694   7.234198   8.331662   7.838011   6.669808
    12  C    8.236658   7.415982   9.183389   8.547105   7.840236
    13  N    5.929172   5.292048   6.885066   6.265351   5.456253
    14  H    7.432623   6.724202   8.261379   7.958223   6.884508
    15  O    9.516593   8.713396  10.456200   9.833551   9.079087
    16  H    9.750877   9.047558  10.671133  10.106908   9.218444
    17  O    7.990597   7.036716   8.947633   8.236371   7.746568
    18  Cu   5.840714   4.781610   6.765184   6.132172   5.734300
    19  Cl   6.693215   5.350907   7.492080   6.906180   6.930854
    20  O    6.405342   5.240084   7.132613   6.997860   6.240730
    21  O    5.723490   4.957405   6.764029   5.641004   5.679473
    22  H    6.440837   5.615858   7.462798   6.280340   6.493386
    23  H    5.913609   5.440356   6.931347   6.087651   5.425103
    24  H    5.311276   4.788686   6.210444   5.761153   4.735758
    25  H    4.952252   4.267479   5.993943   4.774820   4.994640
    26  H    6.900055   5.609725   7.570949   7.489865   6.856661
    27  H    5.901590   4.782591   6.543133   6.606777   5.702027
    28  N    2.475233   1.490394   2.675889   3.412527   2.791362
    29  C    2.542431   1.514647   3.465842   2.850783   2.773033
    30  O    3.481305   2.377725   4.337556   3.956873   3.480862
    31  O    3.010393   2.420376   4.021420   2.827550   3.272360
    32  H    2.743411   2.468317   3.681338   2.256209   3.199560
    33  H    2.769904   2.081345   2.560411   3.707203   3.234289
    34  H    2.644528   2.092868   2.875926   3.676450   2.552454
    35  H    3.363807   2.088504   3.650103   4.203481   3.669450
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.417781   0.000000
     8  C    7.437280   1.523097   0.000000
     9  H    8.629047   1.085033   2.168412   0.000000
    10  H    9.386668   1.084948   2.176711   1.763345   0.000000
    11  H    8.173142   1.083336   2.139183   1.761865   1.739636
    12  C    8.036788   2.553709   1.519614   2.812707   2.867514
    13  N    6.056210   2.491575   1.470877   2.808289   3.434554
    14  H    7.518597   2.146280   1.086748   3.056055   2.468925
    15  O    9.340655   2.926244   2.433925   3.148818   2.759543
    16  H    9.755931   2.516382   2.453734   2.870582   2.039160
    17  O    7.519420   3.584335   2.386272   3.684373   4.037783
    18  Cu   5.235534   4.321509   2.961328   4.535228   5.118387
    19  Cl   5.360441   6.455099   5.034024   6.615316   7.142470
    20  O    5.757755   4.682243   3.208393   5.312436   5.208092
    21  O    5.301899   4.865528   3.968940   4.614410   5.811786
    22  H    5.814295   5.499336   4.592151   5.167472   6.377280
    23  H    6.187411   2.572407   2.045986   2.495074   3.620510
    24  H    5.665757   2.808066   2.040500   3.289152   3.737087
    25  H    4.564238   5.455388   4.618401   5.218450   6.460850
    26  H    5.977373   5.524251   4.023978   6.129019   5.982864
    27  H    5.375948   4.948777   3.595234   5.661970   5.496414
    28  N    2.078538   7.603176   6.632277   8.052842   8.462368
    29  C    2.116435   6.345200   5.400468   6.520270   7.336037
    30  O    3.021368   5.526148   4.436776   5.830979   6.451873
    31  O    2.725363   6.482847   5.661627   6.437394   7.528702
    32  H    2.561480   7.321778   6.576203   7.226990   8.382764
    33  H    2.326491   8.574624   7.613693   9.045060   9.414632
    34  H    2.940993   7.071048   6.220066   7.587600   7.895352
    35  H    2.449826   7.425030   6.302534   7.920551   8.234019
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.472196   0.000000
    13  N    2.695617   2.414896   0.000000
    14  H    2.493333   2.085948   2.072212   0.000000
    15  O    3.956657   1.311953   3.630130   2.788514   0.000000
    16  H    3.504902   1.903325   3.844700   2.693565   0.955815
    17  O    4.423467   1.202674   2.647152   2.915029   2.173813
    18  Cu   4.701155   2.941024   2.039004   3.285547   4.215227
    19  Cl   6.930247   4.540537   4.298826   5.220740   5.589802
    20  O    4.946436   3.374811   2.876950   2.800492   4.404868
    21  O    5.231234   3.907636   2.850791   4.706900   5.096693
    22  H    5.982574   4.235535   3.647877   5.349599   5.313455
    23  H    2.766760   2.819704   1.010958   2.900625   3.961910
    24  H    2.618101   3.272560   1.008958   2.266819   4.415853
    25  H    5.662127   4.757339   3.324712   5.295616   5.982488
    26  H    5.857334   3.920520   3.754372   3.604389   4.839845
    27  H    5.010454   4.081542   3.146736   3.050291   5.110363
    28  N    7.235321   7.449926   5.434713   6.449691   8.692597
    29  C    6.162122   6.043106   3.980115   5.602966   7.352501
    30  O    5.417187   5.067021   3.109820   4.530190   6.362491
    31  O    6.380431   6.171666   4.199092   6.093461   7.469091
    32  H    7.165498   7.102983   5.109353   7.019012   8.393328
    33  H    8.170140   8.432142   6.441634   7.380901   9.662951
    34  H    6.597910   7.200916   5.107365   5.973802   8.402900
    35  H    7.176679   6.975412   5.187033   6.055003   8.194987
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985246   0.000000
    18  Cu   4.801850   2.289998   0.000000
    19  Cl   6.371339   3.495052   2.263319   0.000000
    20  O    4.828231   3.124045   2.079083   3.095756   0.000000
    21  O    5.692016   3.213926   2.078851   3.164007   4.148030
    22  H    6.010019   3.361570   2.611390   3.062176   4.662431
    23  H    4.174579   2.987731   2.502570   4.673779   3.795268
    24  H    4.491457   3.582550   2.593683   4.800773   2.997505
    25  H    6.528350   4.115286   2.603430   3.505633   4.558313
    26  H    5.353603   3.486871   2.574776   2.812777   0.956630
    27  H    5.408712   3.973484   2.669094   3.735780   0.955600
    28  N    8.967896   7.169410   4.972872   5.549934   4.809381
    29  C    7.738420   5.616275   3.389831   4.199633   4.244456
    30  O    6.743158   4.690230   2.461217   3.558066   3.062409
    31  O    7.905407   5.660091   3.616760   4.356201   4.998810
    32  H    8.823258   6.581553   4.561843   5.117092   5.915085
    33  H    9.931938   8.140685   5.940522   6.333671   5.665879
    34  H    8.575502   7.084926   5.017068   5.957356   4.704020
    35  H    8.528715   6.623774   4.456458   4.812946   4.082876
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955819   0.000000
    23  H    2.478500   3.287201   0.000000
    24  H    3.467588   4.353876   1.612908   0.000000
    25  H    0.959226   1.535208   2.917680   3.709810   0.000000
    26  H    4.608360   4.975205   4.625612   3.937744   5.019658
    27  H    4.626296   5.248052   4.081647   2.947627   4.881334
    28  N    5.707062   6.405901   5.829586   4.808082   5.200207
    29  C    3.457586   4.157178   4.071082   3.658650   2.827741
    30  O    3.178781   3.934667   3.449538   2.809618   2.871300
    31  O    2.886607   3.484412   3.986978   4.089152   2.021671
    32  H    3.670405   4.160088   4.829695   4.953760   2.736870
    33  H    6.660342   7.323092   6.840247   5.792688   6.112664
    34  H    5.852287   6.644398   5.538233   4.343519   5.417259
    35  H    5.459800   6.095935   5.700814   4.669713   5.074331
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.533721   0.000000
    28  N    5.120366   4.145974   0.000000
    29  C    4.698176   4.000351   2.416114   0.000000
    30  O    3.579095   2.829759   2.619245   1.197288   0.000000
    31  O    5.457316   4.951672   3.640517   1.314084   2.180461
    32  H    6.339399   5.821414   3.892638   1.928264   3.004847
    33  H    5.890810   4.962378   1.015280   3.307138   3.613762
    34  H    5.154952   3.943122   1.016159   2.750667   2.741665
    35  H    4.266364   3.448573   1.015297   2.530299   2.377327
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.958092   0.000000
    33  H    4.440961   4.536305   0.000000
    34  H    3.982213   4.318920   1.639234   0.000000
    35  H    3.800940   4.211757   1.642106   1.631408   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.63D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.787634   -1.658721   -0.388427
      2          6           0        4.080688   -0.449792    0.202028
      3          1           0        5.733119   -1.812885    0.115787
      4          1           0        5.007112   -1.491447   -1.435326
      5          1           0        4.183703   -2.553953   -0.297391
      6          1           0        4.663729    0.449501    0.037879
      7          6           0       -3.064693   -2.875413   -0.236860
      8          6           0       -2.484989   -1.582370    0.321539
      9          1           0       -3.210455   -2.812449   -1.310213
     10          1           0       -4.010692   -3.132078    0.228242
     11          1           0       -2.382948   -3.690604   -0.026374
     12          6           0       -3.333017   -0.351715    0.046653
     13          7           0       -1.127402   -1.309852   -0.174616
     14          1           0       -2.425470   -1.649225    1.404595
     15          8           0       -4.632706   -0.443697    0.200176
     16          1           0       -4.921517   -1.320792    0.446906
     17          8           0       -2.845282    0.702078   -0.266490
     18         29           0       -0.567598    0.645899   -0.036077
     19         17           0       -0.123700    2.859245    0.127225
     20          8           0       -0.737993    0.496303    2.030605
     21          8           0       -0.194436    0.593878   -2.080500
     22          1           0       -0.463797    1.389076   -2.537331
     23          1           0       -1.074144   -1.532288   -1.159361
     24          1           0       -0.473986   -1.926131    0.284997
     25          1           0        0.733878    0.462815   -2.283406
     26          1           0       -0.736856    1.365422    2.430319
     27          1           0       -0.090130   -0.023364    2.503248
     28          7           0        3.932033   -0.597499    1.677615
     29          6           0        2.694706   -0.215490   -0.362163
     30          8           0        1.722669   -0.175106    0.335700
     31          8           0        2.589748   -0.042075   -1.660519
     32          1           0        3.417663   -0.054788   -2.142531
     33          1           0        4.832932   -0.530731    2.140991
     34          1           0        3.523284   -1.493389    1.928383
     35          1           0        3.327407    0.120478    2.064610
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5836073      0.2223029      0.1956330
 Leave Link  202 at Thu Mar  4 12:40:45 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.6234430112 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2636
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.10D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     166
 GePol: Fraction of low-weight points (<1% of avg)   =       6.30%
 GePol: Cavity surface area                          =    348.123 Ang**2
 GePol: Cavity volume                                =    364.935 Ang**3
 Leave Link  301 at Thu Mar  4 12:40:45 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  6.07D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   542   542   542   542   542 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 12:40:46 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 12:40:46 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.002183    0.000440    0.000685 Ang=  -0.27 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77524372559    
 Leave Link  401 at Thu Mar  4 12:40:57 2021, MaxMem=   805306368 cpu:        43.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20845488.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2619.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.10D-15 for   2628    114.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2619.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.49D-10 for   2029   1976.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.88D-15 for    656.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.23D-15 for   2142    641.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.78D-15 for    649.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.08D-16 for   2146    635.
 E= -2901.19831793262    
 DIIS: error= 1.04D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19831793262     IErMin= 1 ErrMin= 1.04D-03
 ErrMax= 1.04D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-03 BMatP= 4.46D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 GapD=    0.433 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.37D-04 MaxDP=7.10D-02              OVMax= 8.45D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.00D-04    CP:  1.01D+00
 E= -2901.19997565045     Delta-E=       -0.001657717830 Rises=F Damp=F
 DIIS: error= 2.07D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19997565045     IErMin= 2 ErrMin= 2.07D-04
 ErrMax= 2.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 4.46D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03
 Coeff-Com: -0.128D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.128D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.09D-05 MaxDP=1.71D-02 DE=-1.66D-03 OVMax= 2.57D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.57D-05    CP:  1.01D+00  1.10D+00
 E= -2901.20003394361     Delta-E=       -0.000058293161 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20003394361     IErMin= 3 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-05 BMatP= 1.35D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com: -0.679D-01 0.484D+00 0.584D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.678D-01 0.483D+00 0.585D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.18D-06 MaxDP=6.97D-04 DE=-5.83D-05 OVMax= 9.74D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.95D-06    CP:  1.01D+00  1.10D+00  9.66D-01
 E= -2901.20004228875     Delta-E=       -0.000008345147 Rises=F Damp=F
 DIIS: error= 6.20D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20004228875     IErMin= 4 ErrMin= 6.20D-05
 ErrMax= 6.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-06 BMatP= 4.94D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-02-0.539D-01 0.241D+00 0.811D+00
 Coeff:      0.118D-02-0.539D-01 0.241D+00 0.811D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.81D-06 MaxDP=6.94D-04 DE=-8.35D-06 OVMax= 3.40D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.53D-06    CP:  1.01D+00  1.10D+00  1.03D+00  9.66D-01
 E= -2901.20004386940     Delta-E=       -0.000001580650 Rises=F Damp=F
 DIIS: error= 3.90D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20004386940     IErMin= 5 ErrMin= 3.90D-05
 ErrMax= 3.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-07 BMatP= 6.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.473D-02-0.552D-01 0.727D-01 0.361D+00 0.617D+00
 Coeff:      0.473D-02-0.552D-01 0.727D-01 0.361D+00 0.617D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=4.57D-04 DE=-1.58D-06 OVMax= 1.17D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  1.01D+00  1.10D+00  1.03D+00  9.64D-01  9.26D-01
 E= -2901.20004412096     Delta-E=       -0.000000251553 Rises=F Damp=F
 DIIS: error= 3.76D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20004412096     IErMin= 6 ErrMin= 3.76D-05
 ErrMax= 3.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 7.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-02-0.104D-01-0.212D-01-0.297D-01 0.215D+00 0.845D+00
 Coeff:      0.151D-02-0.104D-01-0.212D-01-0.297D-01 0.215D+00 0.845D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.62D-07 MaxDP=5.99D-05 DE=-2.52D-07 OVMax= 1.61D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.66D-07    CP:  1.01D+00  1.10D+00  1.03D+00  9.69D-01  9.79D-01
                    CP:  1.25D+00
 E= -2901.20004430293     Delta-E=       -0.000000181971 Rises=F Damp=F
 DIIS: error= 3.40D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20004430293     IErMin= 7 ErrMin= 3.40D-05
 ErrMax= 3.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.467D-03 0.867D-02-0.251D-01-0.950D-01-0.567D-01 0.350D+00
 Coeff-Com:  0.819D+00
 Coeff:     -0.467D-03 0.867D-02-0.251D-01-0.950D-01-0.567D-01 0.350D+00
 Coeff:      0.819D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.74D-07 MaxDP=5.34D-05 DE=-1.82D-07 OVMax= 1.56D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.98D-07    CP:  1.01D+00  1.10D+00  1.04D+00  9.73D-01  1.03D+00
                    CP:  1.35D+00  1.47D+00
 E= -2901.20004445385     Delta-E=       -0.000000150924 Rises=F Damp=F
 DIIS: error= 3.09D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20004445385     IErMin= 8 ErrMin= 3.09D-05
 ErrMax= 3.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-08 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-02 0.128D-01 0.984D-04-0.349D-01-0.177D+00-0.373D+00
 Coeff-Com:  0.417D+00 0.116D+01
 Coeff:     -0.135D-02 0.128D-01 0.984D-04-0.349D-01-0.177D+00-0.373D+00
 Coeff:      0.417D+00 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.86D-07 MaxDP=8.89D-05 DE=-1.51D-07 OVMax= 2.61D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.33D-07    CP:  1.01D+00  1.10D+00  1.03D+00  9.76D-01  1.09D+00
                    CP:  1.53D+00  2.17D+00  2.44D+00
 E= -2901.20004466855     Delta-E=       -0.000000214696 Rises=F Damp=F
 DIIS: error= 2.54D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20004466855     IErMin= 9 ErrMin= 2.54D-05
 ErrMax= 2.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-08 BMatP= 8.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-04-0.726D-02 0.394D-01 0.131D+00-0.655D-02-0.754D+00
 Coeff-Com: -0.106D+01 0.507D+00 0.215D+01
 Coeff:      0.276D-04-0.726D-02 0.394D-01 0.131D+00-0.655D-02-0.754D+00
 Coeff:     -0.106D+01 0.507D+00 0.215D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.20D-06 MaxDP=2.26D-04 DE=-2.15D-07 OVMax= 6.67D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  1.01D+00  1.10D+00  1.04D+00  9.83D-01  1.17D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20004502791     Delta-E=       -0.000000359362 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20004502791     IErMin=10 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 5.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.929D-03-0.128D-01 0.196D-01 0.899D-01 0.113D+00-0.166D+00
 Coeff-Com: -0.844D+00-0.496D+00 0.118D+01 0.111D+01
 Coeff:      0.929D-03-0.128D-01 0.196D-01 0.899D-01 0.113D+00-0.166D+00
 Coeff:     -0.844D+00-0.496D+00 0.118D+01 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.66D-06 MaxDP=1.70D-04 DE=-3.59D-07 OVMax= 5.05D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.28D-07    CP:  1.01D+00  1.10D+00  1.04D+00  9.88D-01  1.24D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
 E= -2901.20004512534     Delta-E=       -0.000000097431 Rises=F Damp=F
 DIIS: error= 3.07D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20004512534     IErMin=11 ErrMin= 3.07D-06
 ErrMax= 3.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 1.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-03-0.243D-02 0.825D-03 0.892D-02 0.265D-01 0.310D-01
 Coeff-Com: -0.101D+00-0.148D+00 0.612D-01 0.261D+00 0.862D+00
 Coeff:      0.221D-03-0.243D-02 0.825D-03 0.892D-02 0.265D-01 0.310D-01
 Coeff:     -0.101D+00-0.148D+00 0.612D-01 0.261D+00 0.862D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.97D-07 MaxDP=1.93D-05 DE=-9.74D-08 OVMax= 6.07D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.85D-08    CP:  1.01D+00  1.10D+00  1.04D+00  9.91D-01  1.25D+00
                    CP:  2.13D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.09D+00
 E= -2901.20004512756     Delta-E=       -0.000000002216 Rises=F Damp=F
 DIIS: error= 2.99D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20004512756     IErMin=12 ErrMin= 2.99D-06
 ErrMax= 2.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-10 BMatP= 1.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.781D-04 0.128D-02-0.267D-02-0.109D-01-0.965D-02 0.335D-01
 Coeff-Com:  0.103D+00 0.333D-01-0.164D+00-0.101D+00 0.251D+00 0.867D+00
 Coeff:     -0.781D-04 0.128D-02-0.267D-02-0.109D-01-0.965D-02 0.335D-01
 Coeff:      0.103D+00 0.333D-01-0.164D+00-0.101D+00 0.251D+00 0.867D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.23D-08 MaxDP=1.35D-05 DE=-2.22D-09 OVMax= 1.84D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.73D-08    CP:  1.01D+00  1.10D+00  1.04D+00  9.90D-01  1.26D+00
                    CP:  2.15D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.13D+00  1.39D+00
 E= -2901.20004512841     Delta-E=       -0.000000000849 Rises=F Damp=F
 DIIS: error= 2.74D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20004512841     IErMin=13 ErrMin= 2.74D-06
 ErrMax= 2.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-10 BMatP= 6.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.582D-04 0.494D-03 0.635D-03 0.442D-03-0.633D-02-0.241D-01
 Coeff-Com:  0.553D-02 0.376D-01 0.378D-01-0.633D-01-0.407D+00-0.306D+00
 Coeff-Com:  0.173D+01
 Coeff:     -0.582D-04 0.494D-03 0.635D-03 0.442D-03-0.633D-02-0.241D-01
 Coeff:      0.553D-02 0.376D-01 0.378D-01-0.633D-01-0.407D+00-0.306D+00
 Coeff:      0.173D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.59D-08 MaxDP=7.82D-06 DE=-8.49D-10 OVMax= 2.38D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.39D-08    CP:  1.01D+00  1.10D+00  1.04D+00  9.90D-01  1.25D+00
                    CP:  2.15D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.15D+00  1.84D+00  2.18D+00
 E= -2901.20004512970     Delta-E=       -0.000000001298 Rises=F Damp=F
 DIIS: error= 2.22D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20004512970     IErMin=14 ErrMin= 2.22D-06
 ErrMax= 2.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 4.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.649D-04-0.130D-02 0.339D-02 0.130D-01 0.784D-02-0.501D-01
 Coeff-Com: -0.126D+00-0.135D-01 0.210D+00 0.952D-01-0.505D+00-0.122D+01
 Coeff-Com:  0.842D+00 0.174D+01
 Coeff:      0.649D-04-0.130D-02 0.339D-02 0.130D-01 0.784D-02-0.501D-01
 Coeff:     -0.126D+00-0.135D-01 0.210D+00 0.952D-01-0.505D+00-0.122D+01
 Coeff:      0.842D+00 0.174D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.48D-05 DE=-1.30D-09 OVMax= 4.51D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.50D-08    CP:  1.01D+00  1.10D+00  1.04D+00  9.89D-01  1.25D+00
                    CP:  2.15D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.18D+00  2.51D+00  3.00D+00  2.76D+00
 E= -2901.20004513127     Delta-E=       -0.000000001565 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20004513127     IErMin=15 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 2.79D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.748D-04-0.108D-02 0.157D-02 0.726D-02 0.839D-02-0.135D-01
 Coeff-Com: -0.782D-01-0.286D-01 0.964D-01 0.968D-01-0.409D-01-0.533D+00
 Coeff-Com: -0.583D+00 0.103D+01 0.103D+01
 Coeff:      0.748D-04-0.108D-02 0.157D-02 0.726D-02 0.839D-02-0.135D-01
 Coeff:     -0.782D-01-0.286D-01 0.964D-01 0.968D-01-0.409D-01-0.533D+00
 Coeff:     -0.583D+00 0.103D+01 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.79D-08 MaxDP=1.09D-05 DE=-1.57D-09 OVMax= 3.30D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.81D-08    CP:  1.01D+00  1.10D+00  1.04D+00  9.89D-01  1.25D+00
                    CP:  2.15D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.20D+00  2.92D+00  3.00D+00  3.00D+00  1.94D+00
 E= -2901.20004513177     Delta-E=       -0.000000000499 Rises=F Damp=F
 DIIS: error= 4.46D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20004513177     IErMin=16 ErrMin= 4.46D-07
 ErrMax= 4.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 1.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.399D-05 0.538D-04-0.509D-03-0.163D-02 0.616D-03 0.108D-01
 Coeff-Com:  0.142D-01-0.770D-02-0.321D-01 0.324D-02 0.144D+00 0.196D+00
 Coeff-Com: -0.466D+00-0.186D+00 0.362D+00 0.963D+00
 Coeff:      0.399D-05 0.538D-04-0.509D-03-0.163D-02 0.616D-03 0.108D-01
 Coeff:      0.142D-01-0.770D-02-0.321D-01 0.324D-02 0.144D+00 0.196D+00
 Coeff:     -0.466D+00-0.186D+00 0.362D+00 0.963D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.72D-08 MaxDP=3.78D-06 DE=-4.99D-10 OVMax= 1.12D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.01D+00  1.10D+00  1.04D+00  9.89D-01  1.25D+00
                    CP:  2.15D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.20D+00  2.99D+00  3.00D+00  3.00D+00  2.31D+00
                    CP:  1.42D+00
 E= -2901.20004513182     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 1.72D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20004513182     IErMin=17 ErrMin= 1.72D-07
 ErrMax= 1.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-12 BMatP= 2.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-04 0.224D-03-0.499D-03-0.201D-02-0.129D-02 0.702D-02
 Coeff-Com:  0.203D-01 0.219D-02-0.310D-01-0.166D-01 0.660D-01 0.181D+00
 Coeff-Com: -0.830D-01-0.268D+00-0.477D-01 0.392D+00 0.781D+00
 Coeff:     -0.124D-04 0.224D-03-0.499D-03-0.201D-02-0.129D-02 0.702D-02
 Coeff:      0.203D-01 0.219D-02-0.310D-01-0.166D-01 0.660D-01 0.181D+00
 Coeff:     -0.830D-01-0.268D+00-0.477D-01 0.392D+00 0.781D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=7.60D-07 DE=-5.37D-11 OVMax= 2.73D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.56D-09    CP:  1.01D+00  1.10D+00  1.04D+00  9.89D-01  1.25D+00
                    CP:  2.15D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.20D+00  2.99D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.53D+00  1.30D+00
 E= -2901.20004513179     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2901.20004513182     IErMin=18 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 5.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-05 0.152D-04 0.316D-04 0.668D-04-0.326D-03-0.103D-02
 Coeff-Com: -0.558D-03 0.235D-02 0.183D-02-0.273D-02-0.187D-01-0.119D-01
 Coeff-Com:  0.744D-01 0.110D-02-0.754D-01-0.127D+00 0.110D+00 0.105D+01
 Coeff:     -0.199D-05 0.152D-04 0.316D-04 0.668D-04-0.326D-03-0.103D-02
 Coeff:     -0.558D-03 0.235D-02 0.183D-02-0.273D-02-0.187D-01-0.119D-01
 Coeff:      0.744D-01 0.110D-02-0.754D-01-0.127D+00 0.110D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.55D-09 MaxDP=2.91D-07 DE= 2.73D-11 OVMax= 1.10D-06

 Error on total polarization charges =  0.01189
 SCF Done:  E(UBHandHLYP) =  -2901.20004513     A.U. after   18 cycles
            NFock= 18  Conv=0.46D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896924080315D+03 PE=-1.072009052278D+04 EE= 2.989342954325D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Mar  4 13:01:47 2021, MaxMem=   805306368 cpu:      4998.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 Leave Link  701 at Thu Mar  4 13:01:56 2021, MaxMem=   805306368 cpu:        33.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 13:01:56 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 13:04:13 2021, MaxMem=   805306368 cpu:       550.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.34976369D+00-6.42594782D+00 2.27576928D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000052337   -0.000013947   -0.000145051
      2        6          -0.000105155    0.000171620    0.000305865
      3        1          -0.000158290   -0.000152531    0.000042064
      4        1           0.000095337    0.000179786   -0.000008354
      5        1          -0.000050457    0.000112914   -0.000023854
      6        1          -0.000023130   -0.000069402    0.000306297
      7        6          -0.000054603   -0.000029562    0.000012997
      8        6          -0.000033827    0.000022652   -0.000220964
      9        1          -0.000007385   -0.000013251   -0.000011248
     10        1          -0.000011357    0.000031074    0.000003973
     11        1           0.000023954   -0.000012103   -0.000006681
     12        6           0.000043725    0.000069507    0.000474681
     13        7           0.000192734    0.000121777   -0.000047305
     14        1           0.000060848    0.000041003    0.000001632
     15        8          -0.000027326   -0.000098651   -0.000093136
     16        1          -0.000001603    0.000002109   -0.000046676
     17        8           0.000151788   -0.000098488   -0.000250481
     18       29          -0.000028085   -0.000173009    0.000128538
     19       17           0.000024227    0.000062399   -0.000012206
     20        8           0.000134009   -0.000333706   -0.000219309
     21        8           0.000109835   -0.000165214    0.000065190
     22        1           0.000195768    0.000047099    0.000033901
     23        1          -0.000019147    0.000045615    0.000024057
     24        1          -0.000095684   -0.000019003   -0.000005163
     25        1          -0.000452013    0.000235268   -0.000334743
     26        1           0.000001304    0.000203981    0.000092889
     27        1          -0.000123108    0.000215869    0.000351562
     28        7          -0.000014954    0.000358833   -0.000135696
     29        6          -0.000255003   -0.000619750    0.000144193
     30        8          -0.000065642    0.000148490    0.000105094
     31        8           0.000036585   -0.000077930   -0.000489701
     32        1           0.000344800    0.000082331    0.000049082
     33        1           0.000152191    0.000120198   -0.000167341
     34        1          -0.000138553   -0.000194571    0.000055916
     35        1           0.000045879   -0.000201410    0.000019978
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000619750 RMS     0.000167991
 Leave Link  716 at Thu Mar  4 13:04:13 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000981788 RMS     0.000176458
 Search for a local minimum.
 Step number   5 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17646D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
 DE= -3.47D-05 DEPred=-3.20D-05 R= 1.09D+00
 TightC=F SS=  1.41D+00  RLast= 7.37D-02 DXNew= 1.2613D-01 2.2106D-01
 Trust test= 1.09D+00 RLast= 7.37D-02 DXMaxT set to 1.26D-01
 ITU=  1  0 -1 -1  0
     Eigenvalues ---    0.00355   0.00407   0.00462   0.00499   0.00503
     Eigenvalues ---    0.00511   0.00693   0.00777   0.01101   0.01144
     Eigenvalues ---    0.01369   0.01436   0.01549   0.01642   0.01815
     Eigenvalues ---    0.02394   0.02714   0.02820   0.02874   0.03824
     Eigenvalues ---    0.04032   0.04115   0.04367   0.04689   0.04824
     Eigenvalues ---    0.05426   0.05503   0.05548   0.05576   0.05752
     Eigenvalues ---    0.05780   0.05818   0.06241   0.06343   0.07868
     Eigenvalues ---    0.09976   0.10843   0.11726   0.11853   0.11957
     Eigenvalues ---    0.12832   0.13198   0.13417   0.14756   0.15700
     Eigenvalues ---    0.15945   0.15965   0.15994   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16116   0.16600   0.16913   0.17608
     Eigenvalues ---    0.18179   0.18464   0.20032   0.22162   0.24813
     Eigenvalues ---    0.24951   0.24997   0.25201   0.25686   0.30089
     Eigenvalues ---    0.30350   0.30423   0.31156   0.33835   0.35185
     Eigenvalues ---    0.35394   0.35406   0.35485   0.35532   0.35578
     Eigenvalues ---    0.35596   0.35690   0.35804   0.44984   0.45172
     Eigenvalues ---    0.45784   0.45906   0.46106   0.50258   0.56044
     Eigenvalues ---    0.56218   0.56300   0.56397   0.56489   0.62966
     Eigenvalues ---    0.64536   0.65101   1.03484   1.04056
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-1.03101534D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  3.47D-05 SmlDif=  1.00D-05
 RMS Error=  0.4894946717D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.79991    0.20009
 Iteration  1 RMS(Cart)=  0.01437979 RMS(Int)=  0.00006736
 Iteration  2 RMS(Cart)=  0.00008232 RMS(Int)=  0.00000293
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000293
 ITry= 1 IFail=0 DXMaxC= 4.30D-02 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87209   0.00019   0.00022   0.00018   0.00039   2.87248
    R2        2.04575   0.00014   0.00019  -0.00011   0.00008   2.04583
    R3        2.04593  -0.00004  -0.00005   0.00005   0.00000   2.04593
    R4        2.04794   0.00007   0.00009  -0.00001   0.00008   2.04803
    R5        2.04895   0.00002  -0.00002   0.00016   0.00014   2.04908
    R6        2.81644  -0.00022  -0.00009  -0.00050  -0.00059   2.81584
    R7        2.86227   0.00028   0.00026   0.00025   0.00051   2.86278
    R8        2.87824  -0.00005  -0.00003  -0.00012  -0.00014   2.87809
    R9        2.05042   0.00000   0.00000  -0.00003  -0.00003   2.05038
   R10        2.05025   0.00000  -0.00001   0.00000  -0.00001   2.05025
   R11        2.04721  -0.00002   0.00000  -0.00004  -0.00004   2.04716
   R12        2.87165   0.00019   0.00004   0.00018   0.00022   2.87187
   R13        2.77955   0.00009  -0.00003   0.00009   0.00006   2.77961
   R14        2.05366   0.00000   0.00002  -0.00003  -0.00002   2.05364
   R15        2.47923  -0.00005   0.00001  -0.00003  -0.00003   2.47921
   R16        2.27272   0.00009   0.00000   0.00005   0.00005   2.27278
   R17        3.85316   0.00012   0.00026  -0.00062  -0.00037   3.85279
   R18        1.91043  -0.00001   0.00002  -0.00007  -0.00005   1.91038
   R19        1.90665   0.00005   0.00006  -0.00008  -0.00001   1.90664
   R20        1.80623  -0.00001  -0.00001   0.00003   0.00002   1.80625
   R21        4.27705  -0.00007   0.00019  -0.00091  -0.00072   4.27633
   R22        3.92890   0.00021   0.00027   0.00009   0.00036   3.92926
   R23        3.92846   0.00023  -0.00048   0.00205   0.00157   3.93003
   R24        1.80777  -0.00014  -0.00007  -0.00003  -0.00010   1.80767
   R25        1.80582   0.00037   0.00043  -0.00042   0.00001   1.80583
   R26        1.80624   0.00000  -0.00004   0.00010   0.00006   1.80630
   R27        1.81268   0.00059   0.00022   0.00002   0.00024   1.81291
   R28        3.82040   0.00006   0.00186  -0.00743  -0.00557   3.81484
   R29        1.91860  -0.00022  -0.00023   0.00010  -0.00013   1.91847
   R30        1.92026  -0.00022  -0.00034   0.00032  -0.00003   1.92024
   R31        1.91863   0.00018   0.00021  -0.00011   0.00010   1.91873
   R32        2.26255   0.00000   0.00031  -0.00077  -0.00046   2.26209
   R33        2.48326   0.00052   0.00012   0.00059   0.00071   2.48397
   R34        1.81053  -0.00032  -0.00026   0.00011  -0.00015   1.81038
    A1        1.91620  -0.00022  -0.00067   0.00054  -0.00013   1.91607
    A2        1.92524   0.00018   0.00030   0.00063   0.00093   1.92616
    A3        1.94468   0.00015   0.00035  -0.00019   0.00016   1.94484
    A4        1.87059   0.00001   0.00028  -0.00086  -0.00059   1.87001
    A5        1.90704   0.00004   0.00009  -0.00011  -0.00002   1.90702
    A6        1.89846  -0.00016  -0.00034  -0.00004  -0.00038   1.89808
    A7        1.92922   0.00004   0.00008   0.00066   0.00075   1.92997
    A8        1.93072  -0.00003   0.00007  -0.00033  -0.00026   1.93046
    A9        1.98664   0.00004   0.00036   0.00027   0.00063   1.98727
   A10        1.86056  -0.00009  -0.00091   0.00010  -0.00082   1.85974
   A11        1.88321   0.00001   0.00037  -0.00044  -0.00006   1.88315
   A12        1.86800   0.00002  -0.00006  -0.00030  -0.00036   1.86764
   A13        1.94394  -0.00002  -0.00007   0.00007   0.00001   1.94394
   A14        1.95577   0.00002   0.00012  -0.00031  -0.00019   1.95558
   A15        1.90506   0.00000  -0.00006   0.00014   0.00009   1.90515
   A16        1.89723   0.00001   0.00005  -0.00005   0.00000   1.89723
   A17        1.89696   0.00001   0.00001   0.00005   0.00005   1.89701
   A18        1.86231  -0.00002  -0.00005   0.00010   0.00005   1.86236
   A19        1.99194  -0.00006   0.00013  -0.00035  -0.00022   1.99172
   A20        1.96591  -0.00010  -0.00015  -0.00007  -0.00021   1.96570
   A21        1.91133   0.00001  -0.00007  -0.00015  -0.00022   1.91112
   A22        1.87969   0.00016  -0.00001   0.00035   0.00035   1.88004
   A23        1.83450  -0.00001  -0.00001   0.00013   0.00012   1.83462
   A24        1.87237   0.00001   0.00011   0.00012   0.00024   1.87261
   A25        2.06564   0.00008   0.00013   0.00000   0.00011   2.06575
   A26        2.12984   0.00018  -0.00002   0.00045   0.00042   2.13026
   A27        2.08708  -0.00025  -0.00010  -0.00014  -0.00025   2.08683
   A28        1.99127   0.00008  -0.00007   0.00015   0.00007   1.99134
   A29        1.91392  -0.00009  -0.00013   0.00010  -0.00003   1.91390
   A30        1.90806   0.00009   0.00026  -0.00017   0.00009   1.90815
   A31        1.83668   0.00005   0.00010  -0.00018  -0.00008   1.83660
   A32        1.95748  -0.00013   0.00012  -0.00039  -0.00027   1.95720
   A33        1.84961  -0.00001  -0.00032   0.00054   0.00022   1.84983
   A34        1.97565   0.00000   0.00006  -0.00009  -0.00003   1.97562
   A35        1.54682  -0.00001   0.00073  -0.00228  -0.00156   1.54526
   A36        1.52925  -0.00010   0.00043  -0.00205  -0.00163   1.52762
   A37        1.58551   0.00007  -0.00045   0.00207   0.00161   1.58712
   A38        1.63106   0.00004  -0.00056   0.00214   0.00158   1.63264
   A39        1.92823   0.00016  -0.00032   0.00229   0.00196   1.93019
   A40        2.06601   0.00025  -0.00073   0.00389   0.00316   2.06917
   A41        1.86147  -0.00020  -0.00037   0.00101   0.00063   1.86210
   A42        1.98082  -0.00016  -0.00007   0.00011   0.00004   1.98086
   A43        1.96618   0.00098  -0.00051   0.00309   0.00258   1.96876
   A44        1.86012  -0.00038   0.00048   0.00071   0.00119   1.86131
   A45        2.60090   0.00091   0.00033  -0.00126  -0.00092   2.59998
   A46        1.93568  -0.00012  -0.00084   0.00123   0.00038   1.93607
   A47        1.95177   0.00019   0.00078  -0.00077   0.00002   1.95179
   A48        1.94625  -0.00009  -0.00046   0.00058   0.00012   1.94637
   A49        1.87788  -0.00007  -0.00003  -0.00039  -0.00042   1.87746
   A50        1.88384   0.00008   0.00021  -0.00025  -0.00004   1.88381
   A51        1.86487   0.00001   0.00038  -0.00048  -0.00011   1.86476
   A52        2.13058  -0.00028  -0.00076   0.00087   0.00011   2.13069
   A53        2.05052   0.00023   0.00096  -0.00078   0.00017   2.05068
   A54        2.10203   0.00005  -0.00019  -0.00003  -0.00023   2.10180
   A55        1.99401   0.00058  -0.00037   0.00130   0.00093   1.99495
   A56        2.26734  -0.00037   0.00001  -0.00071  -0.00070   2.26664
   A57        2.01120  -0.00021   0.00042  -0.00009   0.00033   2.01153
   A58        3.16030  -0.00006  -0.00013   0.00009  -0.00005   3.16025
   A59        3.21657   0.00011  -0.00101   0.00421   0.00319   3.21976
   A60        3.06292  -0.00011  -0.00120  -0.00219  -0.00338   3.05954
   A61        3.02560   0.00013  -0.00005   0.00502   0.00498   3.03058
    D1        1.09986  -0.00013  -0.00035  -0.01829  -0.01864   1.08122
    D2       -0.95679  -0.00003   0.00068  -0.01862  -0.01794  -0.97473
    D3       -3.06072  -0.00006   0.00046  -0.01818  -0.01772  -3.07844
    D4       -0.95776  -0.00011  -0.00046  -0.01794  -0.01840  -0.97616
    D5       -3.01442  -0.00001   0.00057  -0.01827  -0.01770  -3.03212
    D6        1.16484  -0.00004   0.00035  -0.01782  -0.01748   1.14736
    D7       -3.06819  -0.00013  -0.00047  -0.01819  -0.01866  -3.08684
    D8        1.15834  -0.00003   0.00057  -0.01852  -0.01795   1.14039
    D9       -0.94559  -0.00006   0.00034  -0.01807  -0.01773  -0.96332
   D10        1.20981  -0.00005   0.00001  -0.00790  -0.00789   1.20192
   D11       -0.88641  -0.00001   0.00010  -0.00773  -0.00763  -0.89404
   D12       -2.97331  -0.00009  -0.00060  -0.00699  -0.00759  -2.98089
   D13       -0.88842  -0.00003   0.00042  -0.00857  -0.00815  -0.89657
   D14       -2.98464   0.00001   0.00051  -0.00840  -0.00789  -2.99253
   D15        1.21165  -0.00007  -0.00019  -0.00766  -0.00785   1.20380
   D16       -2.90012   0.00000   0.00046  -0.00798  -0.00751  -2.90763
   D17        1.28684   0.00003   0.00055  -0.00780  -0.00725   1.27959
   D18       -0.80005  -0.00005  -0.00015  -0.00706  -0.00721  -0.80726
   D19        2.13789  -0.00009  -0.00015  -0.00292  -0.00307   2.13482
   D20       -1.01500   0.00009   0.00069   0.00295   0.00365  -1.01136
   D21       -1.99736   0.00000   0.00048  -0.00221  -0.00173  -1.99909
   D22        1.13293   0.00018   0.00132   0.00366   0.00499   1.13791
   D23       -0.00087  -0.00009  -0.00042  -0.00246  -0.00289  -0.00376
   D24        3.12941   0.00009   0.00041   0.00342   0.00383   3.13325
   D25        1.01285   0.00005  -0.00001   0.00019   0.00018   1.01303
   D26       -1.13761  -0.00004   0.00001   0.00004   0.00005  -1.13755
   D27        3.06361   0.00000   0.00001   0.00003   0.00004   3.06365
   D28       -1.11676   0.00003  -0.00011   0.00042   0.00030  -1.11646
   D29        3.01597  -0.00005  -0.00009   0.00027   0.00018   3.01615
   D30        0.93400  -0.00001  -0.00009   0.00026   0.00017   0.93417
   D31        3.10748   0.00005  -0.00008   0.00038   0.00030   3.10778
   D32        0.95703  -0.00004  -0.00006   0.00024   0.00018   0.95720
   D33       -1.12494   0.00000  -0.00006   0.00023   0.00016  -1.12478
   D34        0.74972  -0.00005   0.00006  -0.00049  -0.00043   0.74928
   D35       -2.43001   0.00012   0.00044   0.00877   0.00921  -2.42080
   D36        2.94622  -0.00010  -0.00005  -0.00055  -0.00060   2.94562
   D37       -0.23351   0.00007   0.00034   0.00871   0.00905  -0.22447
   D38       -1.34470  -0.00002   0.00007  -0.00019  -0.00012  -1.34482
   D39        1.75875   0.00015   0.00046   0.00906   0.00953   1.76828
   D40        2.77501   0.00006   0.00049  -0.00081  -0.00032   2.77470
   D41        0.72014   0.00001   0.00051  -0.00075  -0.00024   0.71990
   D42       -1.30066   0.00002   0.00082  -0.00137  -0.00055  -1.30121
   D43        0.56318   0.00008   0.00043  -0.00058  -0.00015   0.56304
   D44       -1.49169   0.00003   0.00045  -0.00052  -0.00007  -1.49176
   D45        2.77069   0.00005   0.00075  -0.00113  -0.00038   2.77032
   D46       -1.40369   0.00002   0.00040  -0.00096  -0.00056  -1.40425
   D47        2.82462  -0.00003   0.00041  -0.00090  -0.00049   2.82413
   D48        0.80382  -0.00002   0.00072  -0.00151  -0.00079   0.80302
   D49       -0.03954   0.00005  -0.00001   0.00408   0.00407  -0.03547
   D50        3.13923  -0.00012  -0.00039  -0.00496  -0.00534   3.13389
   D51        1.09935   0.00003  -0.00007   0.00055   0.00048   1.09983
   D52       -2.16379   0.00015  -0.00011   0.00508   0.00496  -2.15884
   D53       -3.08514   0.00001  -0.00021   0.00064   0.00044  -3.08470
   D54       -0.06509   0.00012  -0.00025   0.00517   0.00491  -0.06018
   D55       -1.08215  -0.00005  -0.00047   0.00099   0.00052  -1.08163
   D56        1.93789   0.00007  -0.00051   0.00552   0.00500   1.94289
   D57       -2.89647   0.00012  -0.00115   0.00264   0.00149  -2.89498
   D58        1.23425   0.00005   0.00023  -0.00394  -0.00370   1.23055
   D59        0.16488   0.00002  -0.00232   0.00050  -0.00182   0.16306
   D60       -1.98759  -0.00004  -0.00094  -0.00607  -0.00700  -1.99459
   D61       -0.45541  -0.00013  -0.00065  -0.00826  -0.00890  -0.46431
   D62        1.66381   0.00011  -0.00089  -0.00204  -0.00292   1.66089
   D63       -2.59258  -0.00025   0.00104  -0.01707  -0.01604  -2.60862
   D64       -0.47337  -0.00001   0.00080  -0.01085  -0.01005  -0.48342
   D65        2.44815  -0.00022   0.00034  -0.00999  -0.00965   2.43850
   D66       -1.71913  -0.00009   0.00054  -0.00661  -0.00607  -1.72520
   D67       -0.61477  -0.00011   0.00153  -0.00780  -0.00627  -0.62103
   D68        1.50113   0.00001   0.00173  -0.00442  -0.00269   1.49844
   D69        0.23287  -0.00035   0.00334  -0.00887  -0.00554   0.22733
   D70        2.41617  -0.00018   0.00326  -0.00618  -0.00292   2.41325
   D71       -0.12278  -0.00018  -0.00840   0.00716  -0.00124  -0.12401
   D72       -3.09851  -0.00026  -0.00896   0.00321  -0.00574  -3.10426
   D73       -3.03037  -0.00015  -0.00123  -0.00213  -0.00336  -3.03373
   D74       -0.02924  -0.00012  -0.00078   0.00112   0.00034  -0.02889
   D75        0.10011   0.00002  -0.00041   0.00365   0.00324   0.10336
   D76        3.10125   0.00005   0.00004   0.00691   0.00695   3.10819
         Item               Value     Threshold  Converged?
 Maximum Force            0.000982     0.000450     NO 
 RMS     Force            0.000176     0.000300     YES
 Maximum Displacement     0.043015     0.001800     NO 
 RMS     Displacement     0.014364     0.001200     NO 
 Predicted change in Energy=-2.049943D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 13:04:13 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.801634    1.650703   -0.391232
      2          6           0       -4.095039    0.440390    0.197340
      3          1           0       -5.757365    1.790666    0.097670
      4          1           0       -5.001386    1.495273   -1.443892
      5          1           0       -4.207239    2.549888   -0.278467
      6          1           0       -4.675909   -0.459524    0.028487
      7          6           0        3.070400    2.881619   -0.242044
      8          6           0        2.488710    1.591209    0.320157
      9          1           0        3.211164    2.817126   -1.315955
     10          1           0        4.019398    3.135187    0.218622
     11          1           0        2.392580    3.699451   -0.029260
     12          6           0        3.331616    0.357468    0.042725
     13          7           0        1.127993    1.323182   -0.169927
     14          1           0        2.434300    1.659540    1.403381
     15          8           0        4.632294    0.445378    0.190013
     16          1           0        4.924773    1.320966    0.437819
     17          8           0        2.840150   -0.692822   -0.276407
     18         29           0        0.561820   -0.630277   -0.027818
     19         17           0        0.118040   -2.843061    0.138124
     20          8           0        0.741674   -0.476716    2.037962
     21          8           0        0.190484   -0.577771   -2.073408
     22          1           0        0.465074   -1.370766   -2.531023
     23          1           0        1.071278    1.545146   -1.154558
     24          1           0        0.478670    1.941850    0.292253
     25          1           0       -0.737534   -0.448876   -2.279624
     26          1           0        0.740751   -1.344169    2.441158
     27          1           0        0.100855    0.048108    2.514499
     28          7           0       -3.952460    0.582935    1.673717
     29          6           0       -2.706097    0.209699   -0.361758
     30          8           0       -1.736817    0.170869    0.339604
     31          8           0       -2.594533    0.045355   -1.661122
     32          1           0       -3.419728    0.061891   -2.147504
     33          1           0       -4.855703    0.520572    2.132971
     34          1           0       -3.539514    1.475602    1.929003
     35          1           0       -3.353946   -0.139750    2.061586
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520050   0.000000
     3  H    1.082606   2.143946   0.000000
     4  H    1.082660   2.151253   1.742175   0.000000
     5  H    1.083769   2.165401   1.766575   1.760993   0.000000
     6  H    2.155233   1.084328   2.497536   2.468819   3.061116
     7  C    7.969086   7.582623   8.901405   8.277688   7.285286
     8  C    7.325212   6.684700   8.251486   7.695622   6.790666
     9  H    8.149882   7.830678   9.137092   8.319233   7.495365
    10  H    8.965836   8.550231   9.869521   9.318144   8.262398
    11  H    7.488999   7.263747   8.371450   7.844126   6.703820
    12  C    8.246850   7.428727   9.201448   8.540700   7.857747
    13  N    5.942788   5.309828   6.906396   6.262738   5.475517
    14  H    7.455163   6.750787   8.296110   7.963879   6.908789
    15  O    9.528360   8.727337  10.476800   9.827498   9.098669
    16  H    9.767243   9.065883  10.697868  10.104447   9.242129
    17  O    7.993883   7.043114   8.956836   8.224383   7.757632
    18  Cu   5.839656   4.783655   6.768220   6.121478   5.737612
    19  Cl   6.684110   5.341778   7.482876   6.894377   6.925711
    20  O    6.415229   5.255736   7.151451   6.999628   6.246431
    21  O    5.719883   4.955670   6.760176   5.625773   5.687182
    22  H    6.437872   5.614168   7.458111   6.267234   6.502003
    23  H    5.923251   5.453342   6.946849   6.079757   5.444242
    24  H    5.332310   4.814789   6.240901   5.765817   4.759534
    25  H    4.948855   4.266027   5.988804   4.760105   5.003605
    26  H    6.907223   5.621764   7.585818   7.491874   6.858763
    27  H    5.919965   4.809223   6.572389   6.617855   5.711324
    28  N    2.474923   1.490079   2.683322   3.413516   2.782955
    29  C    2.543352   1.514916   3.467098   2.844656   2.781519
    30  O    3.480967   2.377833   4.341322   3.948710   3.484928
    31  O    3.010159   2.421044   4.017831   2.818225   3.284089
    32  H    2.741984   2.469332   3.673420   2.247509   3.209922
    33  H    2.766174   2.081275   2.562924   3.710150   3.217710
    34  H    2.647093   2.092589   2.893425   3.676123   2.544183
    35  H    3.364200   2.088347   3.655119   4.204252   3.665802
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.440482   0.000000
     8  C    7.458039   1.523021   0.000000
     9  H    8.645801   1.085016   2.168335   0.000000
    10  H    9.410976   1.084945   2.176507   1.763330   0.000000
    11  H    8.201460   1.083313   2.139163   1.761864   1.739648
    12  C    8.049108   2.553560   1.519729   2.812550   2.867003
    13  N    6.074759   2.491359   1.470908   2.807997   3.434320
    14  H    7.545584   2.146049   1.086740   3.055865   2.468546
    15  O    9.353480   2.925997   2.434095   3.148451   2.758901
    16  H    9.772962   2.517251   2.453830   2.872399   2.039399
    17  O    7.525858   3.582014   2.386670   3.679408   4.036004
    18  Cu   5.240814   4.321144   2.961248   4.534634   5.118037
    19  Cl   5.354925   6.452358   5.031497   6.612070   7.139084
    20  O    5.778278   4.679723   3.206135   5.310041   5.205700
    21  O    5.302239   4.859546   3.964274   4.606904   5.805174
    22  H    5.814737   5.487251   4.582316   5.153235   6.363755
    23  H    6.200682   2.572029   2.045976   2.494613   3.620119
    24  H    5.692614   2.808150   2.040585   3.289220   3.737142
    25  H    4.564898   5.453833   4.618383   5.214177   6.458727
    26  H    5.995314   5.521243   4.021249   6.126599   5.979450
    27  H    5.408828   4.944241   3.591399   5.658079   5.491456
    28  N    2.077710   7.633784   6.658634   8.077577   8.495988
    29  C    2.116675   6.365642   5.418449   6.536294   7.357146
    30  O    3.021995   5.549398   4.457894   5.850305   6.475788
    31  O    2.727968   6.492276   5.670492   6.442667   7.538208
    32  H    2.566087   7.328261   6.583145   7.228521   8.389534
    33  H    2.328468   8.604554   7.640220   9.068825   9.448193
    34  H    2.940760   7.097978   6.240291   7.609276   7.925703
    35  H    2.446085   7.463753   6.337619   7.953085   8.275743
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.472150   0.000000
    13  N    2.695482   2.415321   0.000000
    14  H    2.493078   2.086133   2.072408   0.000000
    15  O    3.956437   1.311939   3.630457   2.788840   0.000000
    16  H    3.505332   1.903307   3.845113   2.692470   0.955828
    17  O    4.421930   1.202702   2.647091   2.918906   2.173666
    18  Cu   4.700876   2.941494   2.038811   3.285997   4.215832
    19  Cl   6.928637   4.536470   4.297963   5.219133   5.585249
    20  O    4.943609   3.374112   2.874657   2.798440   4.404781
    21  O    5.227084   3.901205   2.848822   4.704076   5.089163
    22  H    5.973374   4.222325   3.643019   5.342297   5.297937
    23  H    2.766435   2.820141   1.010931   2.900684   3.962095
    24  H    2.618317   3.272894   1.008951   2.266891   4.416161
    25  H    5.663072   4.754101   3.327342   5.298158   5.977780
    26  H    5.854025   3.919264   3.752664   3.601022   4.838826
    27  H    5.005499   4.079606   3.144356   3.045696   5.108326
    28  N    7.271337   7.467846   5.455089   6.482504   8.713111
    29  C    6.187522   6.053050   3.997110   5.625072   7.362878
    30  O    5.444160   5.080548   3.129631   4.554776   6.376779
    31  O    6.394270   6.174119   4.208765   6.106221   7.470860
    32  H    7.176470   7.103880   5.116975   7.030712   8.393218
    33  H    8.204762   8.451504   6.461590   7.414425   9.685186
    34  H    6.630990   7.212537   5.119996   5.999713   8.418069
    35  H    7.220364   7.001411   5.216091   6.097087   8.223453
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985149   0.000000
    18  Cu   4.802034   2.292705   0.000000
    19  Cl   6.366602   3.493601   2.262938   0.000000
    20  O    4.826016   3.131550   2.079273   3.098047   0.000000
    21  O    5.685504   3.203619   2.079684   3.166648   4.149384
    22  H    5.995695   3.344232   2.612224   3.067968   4.663845
    23  H    4.175565   2.984721   2.502310   4.672906   3.793250
    24  H    4.491605   3.583498   2.593298   4.800956   2.994350
    25  H    6.525225   4.107580   2.606119   3.508508   4.564031
    26  H    5.349986   3.495267   2.576335   2.817519   0.956579
    27  H    5.403976   3.980185   2.671343   3.742501   0.955603
    28  N    8.993186   7.181232   4.974518   5.537550   4.826016
    29  C    7.752703   5.619847   3.390627   4.188671   4.256400
    30  O    6.760854   4.698304   2.461822   3.544695   3.073549
    31  O    7.910291   5.656688   3.617558   4.351814   5.008599
    32  H    8.826090   6.576980   4.563429   5.116507   5.926676
    33  H    9.958508   8.154973   5.945000   6.327050   5.686321
    34  H    8.596027   7.089852   5.008474   5.935975   4.706590
    35  H    8.561980   6.643714   4.465361   4.802321   4.109526
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955851   0.000000
    23  H    2.475250   3.280958   0.000000
    24  H    3.468126   4.352527   1.613016   0.000000
    25  H    0.959353   1.536017   2.917825   3.716084   0.000000
    26  H    4.612100   4.979888   4.624561   3.935022   5.027192
    27  H    4.631269   5.253870   4.079806   2.944041   4.892188
    28  N    5.705452   6.404014   5.844906   4.836321   5.198970
    29  C    3.455436   4.154504   4.084178   3.683858   2.826158
    30  O    3.177669   3.932615   3.465047   2.836723   2.871063
    31  O    2.883503   3.481856   3.993013   4.105721   2.018726
    32  H    3.667191   4.158279   4.832714   4.968316   2.733588
    33  H    6.660630   7.323979   6.854685   5.819262   6.113112
    34  H    5.843674   6.635538   5.547304   4.363729   5.409921
    35  H    5.463793   6.098555   5.724077   4.706648   5.078117
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534041   0.000000
    28  N    5.131172   4.174005   0.000000
    29  C    4.706549   4.022181   2.415758   0.000000
    30  O    3.584720   2.849961   2.618918   1.197046   0.000000
    31  O    5.466590   4.970004   3.640620   1.314459   2.180444
    32  H    6.351567   5.842000   3.893202   1.928731   3.004957
    33  H    5.906991   4.993621   1.015210   3.307737   3.614680
    34  H    5.151124   3.953837   1.016145   2.746758   2.734636
    35  H    4.285002   3.489422   1.015350   2.532671   2.382606
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.958012   0.000000
    33  H    4.442282   4.538158   0.000000
    34  H    3.978391   4.316345   1.638915   0.000000
    35  H    3.803884   4.214431   1.642071   1.631372   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.07D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.790402   -1.663399   -0.382308
      2          6           0        4.088246   -0.446269    0.197454
      3          1           0        5.745810   -1.803053    0.107312
      4          1           0        4.990324   -1.516521   -1.436163
      5          1           0        4.192909   -2.559635   -0.262645
      6          1           0        4.672197    0.450325    0.021705
      7          6           0       -3.085831   -2.865645   -0.221369
      8          6           0       -2.499438   -1.573120    0.331003
      9          1           0       -3.226747   -2.808669   -1.295685
     10          1           0       -4.035545   -3.112453    0.241486
     11          1           0       -2.410796   -3.684232   -0.002714
     12          6           0       -3.338127   -0.338543    0.044655
     13          7           0       -1.137967   -1.313513   -0.161511
     14          1           0       -2.444885   -1.633563    1.414689
     15          8           0       -4.639052   -0.420805    0.193020
     16          1           0       -4.934500   -1.293494    0.447444
     17          8           0       -2.843109    0.707614   -0.282462
     18         29           0       -0.564923    0.638961   -0.034159
     19         17           0       -0.113358    2.851356    0.115132
     20          8           0       -0.744583    0.501436    2.032768
     21          8           0       -0.194496    0.569907   -2.079422
     22          1           0       -0.466476    1.360423   -2.542847
     23          1           0       -1.082375   -1.543009   -1.144478
     24          1           0       -0.490645   -1.930983    0.305057
     25          1           0        0.732994    0.436235   -2.284974
     26          1           0       -0.740488    1.371862    2.429484
     27          1           0       -0.105433   -0.022057    2.512996
     28          7           0        3.945692   -0.577303    1.674900
     29          6           0        2.699921   -0.214899   -0.362894
     30          8           0        1.731031   -0.167453    0.338475
     31          8           0        2.588473   -0.059859   -1.663412
     32          1           0        3.413434   -0.082905   -2.149926
     33          1           0        4.849310   -0.514675    2.133380
     34          1           0        3.529720   -1.466593    1.936970
     35          1           0        3.349843    0.150341    2.057564
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5864803      0.2215003      0.1953310
 Leave Link  202 at Thu Mar  4 13:04:14 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.1094435634 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2640
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.70%
 GePol: Cavity surface area                          =    348.280 Ang**2
 GePol: Cavity volume                                =    365.159 Ang**3
 Leave Link  301 at Thu Mar  4 13:04:14 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  6.10D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   545   545   545   545   545 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 13:04:15 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 13:04:15 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.003031   -0.000138    0.000928 Ang=   0.36 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77534332817    
 Leave Link  401 at Thu Mar  4 13:04:26 2021, MaxMem=   805306368 cpu:        43.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20908800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2619.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.98D-15 for   1994   1106.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2619.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.34D-11 for   2220   2195.
 E= -2901.19962089202    
 DIIS: error= 3.98D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19962089202     IErMin= 1 ErrMin= 3.98D-04
 ErrMax= 3.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 1.20D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=1.96D-04 MaxDP=2.21D-02              OVMax= 3.88D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.83D-04    CP:  9.96D-01
 E= -2901.20003860604     Delta-E=       -0.000417714025 Rises=F Damp=F
 DIIS: error= 9.14D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20003860604     IErMin= 2 ErrMin= 9.14D-05
 ErrMax= 9.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 1.20D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D+00 0.112D+01
 Coeff:     -0.124D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.79D-05 MaxDP=5.99D-03 DE=-4.18D-04 OVMax= 9.43D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.84D-05    CP:  9.95D-01  1.09D+00
 E= -2901.20005321869     Delta-E=       -0.000014612645 Rises=F Damp=F
 DIIS: error= 4.54D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20005321869     IErMin= 3 ErrMin= 4.54D-05
 ErrMax= 4.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 3.28D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.622D-01 0.458D+00 0.604D+00
 Coeff:     -0.622D-01 0.458D+00 0.604D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.21D-06 MaxDP=7.99D-04 DE=-1.46D-05 OVMax= 3.72D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.14D-06    CP:  9.95D-01  1.10D+00  9.76D-01
 E= -2901.20005485159     Delta-E=       -0.000001632904 Rises=F Damp=F
 DIIS: error= 2.51D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20005485159     IErMin= 4 ErrMin= 2.51D-05
 ErrMax= 2.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 1.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-02-0.331D-01 0.279D+00 0.756D+00
 Coeff:     -0.172D-02-0.331D-01 0.279D+00 0.756D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.24D-06 MaxDP=3.91D-04 DE=-1.63D-06 OVMax= 1.73D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.82D-06    CP:  9.95D-01  1.09D+00  1.04D+00  8.94D-01
 E= -2901.20005523936     Delta-E=       -0.000000387770 Rises=F Damp=F
 DIIS: error= 1.95D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20005523936     IErMin= 5 ErrMin= 1.95D-05
 ErrMax= 1.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 1.89D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-02-0.492D-01 0.966D-01 0.375D+00 0.574D+00
 Coeff:      0.342D-02-0.492D-01 0.966D-01 0.375D+00 0.574D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.86D-07 MaxDP=6.86D-05 DE=-3.88D-07 OVMax= 1.03D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.63D-07    CP:  9.95D-01  1.09D+00  1.06D+00  9.12D-01  1.02D+00
 E= -2901.20005531126     Delta-E=       -0.000000071903 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20005531126     IErMin= 6 ErrMin= 1.89D-05
 ErrMax= 1.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-08 BMatP= 2.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-02-0.137D-01-0.166D-01 0.561D-03 0.231D+00 0.797D+00
 Coeff:      0.168D-02-0.137D-01-0.166D-01 0.561D-03 0.231D+00 0.797D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.66D-07 MaxDP=5.39D-05 DE=-7.19D-08 OVMax= 1.42D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.62D-07    CP:  9.95D-01  1.10D+00  1.06D+00  9.36D-01  1.06D+00
                    CP:  1.40D+00
 E= -2901.20005536885     Delta-E=       -0.000000057586 Rises=F Damp=F
 DIIS: error= 1.73D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20005536885     IErMin= 7 ErrMin= 1.73D-05
 ErrMax= 1.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 6.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-03 0.938D-02-0.337D-01-0.107D+00-0.845D-01 0.297D+00
 Coeff-Com:  0.919D+00
 Coeff:     -0.370D-03 0.938D-02-0.337D-01-0.107D+00-0.845D-01 0.297D+00
 Coeff:      0.919D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.14D-07 MaxDP=5.03D-05 DE=-5.76D-08 OVMax= 1.66D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.27D-07    CP:  9.95D-01  1.10D+00  1.06D+00  9.28D-01  1.16D+00
                    CP:  1.74D+00  1.58D+00
 E= -2901.20005542568     Delta-E=       -0.000000056834 Rises=F Damp=F
 DIIS: error= 1.53D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20005542568     IErMin= 8 ErrMin= 1.53D-05
 ErrMax= 1.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 3.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-02 0.169D-01-0.261D-02-0.527D-01-0.238D+00-0.530D+00
 Coeff-Com:  0.408D+00 0.140D+01
 Coeff:     -0.163D-02 0.169D-01-0.261D-02-0.527D-01-0.238D+00-0.530D+00
 Coeff:      0.408D+00 0.140D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.86D-07 MaxDP=7.39D-05 DE=-5.68D-08 OVMax= 3.13D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.62D-07    CP:  9.95D-01  1.10D+00  1.05D+00  9.37D-01  1.24D+00
                    CP:  2.29D+00  2.60D+00  2.62D+00
 E= -2901.20005551230     Delta-E=       -0.000000086615 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20005551230     IErMin= 9 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 2.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-03-0.934D-02 0.374D-01 0.115D+00 0.695D-01-0.413D+00
 Coeff-Com: -0.972D+00 0.155D+00 0.202D+01
 Coeff:      0.287D-03-0.934D-02 0.374D-01 0.115D+00 0.695D-01-0.413D+00
 Coeff:     -0.972D+00 0.155D+00 0.202D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.28D-04 DE=-8.66D-08 OVMax= 5.43D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.38D-07    CP:  9.95D-01  1.10D+00  1.06D+00  9.53D-01  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.63D+00
 E= -2901.20005560748     Delta-E=       -0.000000095182 Rises=F Damp=F
 DIIS: error= 5.47D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20005560748     IErMin=10 ErrMin= 5.47D-06
 ErrMax= 5.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-09 BMatP= 1.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-02-0.154D-01 0.207D-01 0.899D-01 0.175D+00 0.102D+00
 Coeff-Com: -0.718D+00-0.756D+00 0.998D+00 0.110D+01
 Coeff:      0.116D-02-0.154D-01 0.207D-01 0.899D-01 0.175D+00 0.102D+00
 Coeff:     -0.718D+00-0.756D+00 0.998D+00 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.04D-07 MaxDP=8.83D-05 DE=-9.52D-08 OVMax= 3.75D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.52D-07    CP:  9.95D-01  1.10D+00  1.06D+00  9.51D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
 E= -2901.20005563310     Delta-E=       -0.000000025614 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20005563310     IErMin=11 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-10 BMatP= 5.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-03-0.142D-02-0.224D-02-0.138D-02 0.169D-01 0.886D-01
 Coeff-Com:  0.360D-01-0.155D+00-0.181D+00 0.200D+00 0.100D+01
 Coeff:      0.178D-03-0.142D-02-0.224D-02-0.138D-02 0.169D-01 0.886D-01
 Coeff:      0.360D-01-0.155D+00-0.181D+00 0.200D+00 0.100D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.81D-07 MaxDP=1.86D-05 DE=-2.56D-08 OVMax= 7.92D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.98D-08    CP:  9.95D-01  1.10D+00  1.06D+00  9.53D-01  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.27D+00
 E= -2901.20005563434     Delta-E=       -0.000000001241 Rises=F Damp=F
 DIIS: error= 5.75D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20005563434     IErMin=12 ErrMin= 5.75D-07
 ErrMax= 5.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 4.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.772D-04 0.140D-02-0.343D-02-0.117D-01-0.160D-01 0.196D-01
 Coeff-Com:  0.107D+00 0.362D-01-0.198D+00-0.600D-01 0.398D+00 0.727D+00
 Coeff:     -0.772D-04 0.140D-02-0.343D-02-0.117D-01-0.160D-01 0.196D-01
 Coeff:      0.107D+00 0.362D-01-0.198D+00-0.600D-01 0.398D+00 0.727D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.27D-08 MaxDP=3.01D-06 DE=-1.24D-09 OVMax= 1.08D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  9.95D-01  1.10D+00  1.06D+00  9.54D-01  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.31D+00  1.20D+00
 E= -2901.20005563440     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 5.29D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20005563440     IErMin=13 ErrMin= 5.29D-07
 ErrMax= 5.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.328D-04 0.397D-03-0.288D-03-0.179D-02-0.451D-02-0.807D-02
 Coeff-Com:  0.138D-01 0.250D-01-0.104D-01-0.355D-01-0.572D-01 0.120D+00
 Coeff-Com:  0.958D+00
 Coeff:     -0.328D-04 0.397D-03-0.288D-03-0.179D-02-0.451D-02-0.807D-02
 Coeff:      0.138D-01 0.250D-01-0.104D-01-0.355D-01-0.572D-01 0.120D+00
 Coeff:      0.958D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=1.72D-06 DE=-6.55D-11 OVMax= 4.08D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  9.95D-01  1.10D+00  1.06D+00  9.53D-01  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.32D+00  1.30D+00  1.37D+00
 E= -2901.20005563444     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 4.87D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20005563444     IErMin=14 ErrMin= 4.87D-07
 ErrMax= 4.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-11 BMatP= 3.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-04-0.442D-03 0.119D-02 0.407D-02 0.463D-02-0.784D-02
 Coeff-Com: -0.387D-01-0.803D-02 0.723D-01 0.162D-01-0.162D+00-0.250D+00
 Coeff-Com:  0.175D+00 0.119D+01
 Coeff:      0.215D-04-0.442D-03 0.119D-02 0.407D-02 0.463D-02-0.784D-02
 Coeff:     -0.387D-01-0.803D-02 0.723D-01 0.162D-01-0.162D+00-0.250D+00
 Coeff:      0.175D+00 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.61D-08 MaxDP=2.41D-06 DE=-4.09D-11 OVMax= 5.63D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.94D-09    CP:  9.95D-01  1.10D+00  1.06D+00  9.53D-01  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.32D+00  1.36D+00  1.76D+00  1.92D+00
 E= -2901.20005563456     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 4.23D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20005563456     IErMin=15 ErrMin= 4.23D-07
 ErrMax= 4.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 2.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.562D-04-0.747D-03 0.866D-03 0.428D-02 0.797D-02 0.103D-01
 Coeff-Com: -0.376D-01-0.395D-01 0.463D-01 0.569D-01 0.563D-02-0.267D+00
 Coeff-Com: -0.121D+01 0.545D+00 0.188D+01
 Coeff:      0.562D-04-0.747D-03 0.866D-03 0.428D-02 0.797D-02 0.103D-01
 Coeff:     -0.376D-01-0.395D-01 0.463D-01 0.569D-01 0.563D-02-0.267D+00
 Coeff:     -0.121D+01 0.545D+00 0.188D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.65D-08 MaxDP=5.63D-06 DE=-1.19D-10 OVMax= 1.29D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.59D-08    CP:  9.95D-01  1.10D+00  1.06D+00  9.53D-01  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.34D+00  1.49D+00  2.38D+00  3.00D+00  3.00D+00
 E= -2901.20005563468     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 2.75D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20005563468     IErMin=16 ErrMin= 2.75D-07
 ErrMax= 2.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 2.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.629D-05 0.618D-04-0.728D-03-0.187D-02-0.302D-03 0.133D-01
 Coeff-Com:  0.178D-01-0.142D-01-0.442D-01 0.139D-01 0.160D+00 0.102D+00
 Coeff-Com: -0.835D+00-0.840D+00 0.966D+00 0.146D+01
 Coeff:      0.629D-05 0.618D-04-0.728D-03-0.187D-02-0.302D-03 0.133D-01
 Coeff:      0.178D-01-0.142D-01-0.442D-01 0.139D-01 0.160D+00 0.102D+00
 Coeff:     -0.835D+00-0.840D+00 0.966D+00 0.146D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.40D-08 MaxDP=6.84D-06 DE=-1.16D-10 OVMax= 1.52D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.39D-08    CP:  9.95D-01  1.10D+00  1.06D+00  9.52D-01  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.35D+00  1.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2901.20005563464     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2901.20005563468     IErMin=17 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 1.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-04 0.307D-03-0.730D-03-0.263D-02-0.300D-02 0.387D-02
 Coeff-Com:  0.235D-01 0.624D-02-0.411D-01-0.131D-01 0.837D-01 0.154D+00
 Coeff-Com:  0.844D-04-0.625D+00-0.205D+00 0.793D+00 0.827D+00
 Coeff:     -0.165D-04 0.307D-03-0.730D-03-0.263D-02-0.300D-02 0.387D-02
 Coeff:      0.235D-01 0.624D-02-0.411D-01-0.131D-01 0.837D-01 0.154D+00
 Coeff:      0.844D-04-0.625D+00-0.205D+00 0.793D+00 0.827D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.78D-08 MaxDP=2.71D-06 DE= 3.91D-11 OVMax= 5.61D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  9.95D-01  1.10D+00  1.06D+00  9.52D-01  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.36D+00  1.66D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.37D+00
 E= -2901.20005563474     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 6.68D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.20005563474     IErMin=18 ErrMin= 6.68D-08
 ErrMax= 6.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-13 BMatP= 3.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.328D-05 0.362D-04-0.191D-04-0.130D-03-0.479D-03-0.104D-02
 Coeff-Com:  0.534D-03 0.311D-02 0.299D-03-0.382D-02-0.109D-01 0.891D-02
 Coeff-Com:  0.115D+00 0.466D-01-0.181D+00-0.100D+00 0.114D+00 0.101D+01
 Coeff:     -0.328D-05 0.362D-04-0.191D-04-0.130D-03-0.479D-03-0.104D-02
 Coeff:      0.534D-03 0.311D-02 0.299D-03-0.382D-02-0.109D-01 0.891D-02
 Coeff:      0.115D+00 0.466D-01-0.181D+00-0.100D+00 0.114D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.08D-09 MaxDP=5.42D-07 DE=-9.91D-11 OVMax= 9.59D-07

 Error on total polarization charges =  0.01188
 SCF Done:  E(UBHandHLYP) =  -2901.20005563     A.U. after   18 cycles
            NFock= 18  Conv=0.41D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896921498454D+03 PE=-1.071909770687D+04 EE= 2.988866709219D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Mar  4 13:25:03 2021, MaxMem=   805306368 cpu:      4948.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 Leave Link  701 at Thu Mar  4 13:25:12 2021, MaxMem=   805306368 cpu:        33.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 13:25:12 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 13:27:28 2021, MaxMem=   805306368 cpu:       547.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.32553753D+00-6.41213496D+00 2.31802482D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000044880   -0.000072034   -0.000046311
      2        6          -0.000086093   -0.000144890    0.000072162
      3        1          -0.000081838   -0.000135998    0.000099922
      4        1           0.000072083    0.000122854    0.000023578
      5        1          -0.000026263    0.000042972   -0.000069752
      6        1          -0.000080566    0.000018325    0.000108598
      7        6           0.000034450   -0.000024349   -0.000027874
      8        6          -0.000079075   -0.000190270    0.000320098
      9        1          -0.000007008   -0.000015171   -0.000009596
     10        1           0.000000136    0.000024987   -0.000008373
     11        1           0.000002535   -0.000028724   -0.000001022
     12        6           0.000077501    0.000343258   -0.000964034
     13        7           0.000056247    0.000035904   -0.000004235
     14        1          -0.000015671    0.000113997    0.000010603
     15        8           0.000008573   -0.000087717    0.000234973
     16        1          -0.000000120   -0.000019198    0.000019681
     17        8           0.000009784   -0.000098682    0.000401467
     18       29           0.000031047   -0.000157755    0.000006207
     19       17           0.000009028    0.000054493    0.000010757
     20        8           0.000135522   -0.000345960   -0.000344962
     21        8           0.000081416   -0.000230116    0.000102851
     22        1           0.000089434    0.000105421    0.000026683
     23        1          -0.000037448   -0.000000424   -0.000002005
     24        1          -0.000011962    0.000095565   -0.000037366
     25        1          -0.000304234    0.000133970   -0.000276563
     26        1          -0.000038910    0.000179072    0.000114627
     27        1          -0.000137333    0.000156054    0.000359470
     28        7           0.000083697    0.000372277    0.000100723
     29        6          -0.000248942    0.000431068   -0.000351770
     30        8           0.000203692   -0.000173451    0.000350885
     31        8           0.000024356   -0.000254974   -0.000249656
     32        1           0.000236317   -0.000053940    0.000093217
     33        1           0.000060395    0.000070115   -0.000147739
     34        1          -0.000039224   -0.000098237    0.000050164
     35        1           0.000023356   -0.000168441    0.000034592
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000964034 RMS     0.000179046
 Leave Link  716 at Thu Mar  4 13:27:28 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000435532 RMS     0.000106640
 Search for a local minimum.
 Step number   6 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10664D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6
 DE= -1.05D-05 DEPred=-2.05D-05 R= 5.12D-01
 TightC=F SS=  1.41D+00  RLast= 6.97D-02 DXNew= 2.1213D-01 2.0922D-01
 Trust test= 5.12D-01 RLast= 6.97D-02 DXMaxT set to 2.09D-01
 ITU=  1  1  0 -1 -1  0
     Eigenvalues ---    0.00175   0.00359   0.00462   0.00498   0.00501
     Eigenvalues ---    0.00518   0.00670   0.00777   0.01138   0.01307
     Eigenvalues ---    0.01353   0.01415   0.01544   0.01757   0.02208
     Eigenvalues ---    0.02579   0.02793   0.02830   0.03065   0.03836
     Eigenvalues ---    0.03990   0.04108   0.04377   0.04697   0.04874
     Eigenvalues ---    0.05437   0.05546   0.05566   0.05611   0.05779
     Eigenvalues ---    0.05796   0.05817   0.06257   0.06338   0.08232
     Eigenvalues ---    0.09981   0.10823   0.11717   0.11904   0.12059
     Eigenvalues ---    0.12913   0.13258   0.13423   0.14789   0.15581
     Eigenvalues ---    0.15948   0.15969   0.15992   0.15994   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16044   0.16212   0.16650   0.17319   0.17585
     Eigenvalues ---    0.18170   0.18575   0.19861   0.22248   0.24918
     Eigenvalues ---    0.24950   0.25054   0.25250   0.27085   0.30091
     Eigenvalues ---    0.30349   0.30440   0.31256   0.33854   0.35188
     Eigenvalues ---    0.35394   0.35406   0.35487   0.35537   0.35594
     Eigenvalues ---    0.35602   0.35693   0.35838   0.45023   0.45170
     Eigenvalues ---    0.45796   0.46013   0.46159   0.51497   0.56076
     Eigenvalues ---    0.56234   0.56396   0.56427   0.57285   0.63447
     Eigenvalues ---    0.64774   0.65397   1.03515   1.05484
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4
 RFO step:  Lambda=-5.26294746D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  3.47D-05 SmlDif=  1.00D-05
 RMS Error=  0.4760191031D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.07422    0.08686   -0.16108
 Iteration  1 RMS(Cart)=  0.01833160 RMS(Int)=  0.00012410
 Iteration  2 RMS(Cart)=  0.00016901 RMS(Int)=  0.00001089
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00001089
 ITry= 1 IFail=0 DXMaxC= 8.29D-02 DCOld= 1.00D+10 DXMaxT= 2.09D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87248   0.00001  -0.00015   0.00031   0.00017   2.87264
    R2        2.04583   0.00010  -0.00015   0.00023   0.00008   2.04591
    R3        2.04593  -0.00006   0.00004  -0.00011  -0.00007   2.04586
    R4        2.04803   0.00002  -0.00007   0.00008   0.00001   2.04803
    R5        2.04908   0.00001   0.00002   0.00019   0.00021   2.04929
    R6        2.81584   0.00005   0.00003  -0.00044  -0.00041   2.81543
    R7        2.86278   0.00019  -0.00017   0.00096   0.00079   2.86356
    R8        2.87809  -0.00003   0.00001  -0.00019  -0.00018   2.87791
    R9        2.05038   0.00000   0.00000  -0.00004  -0.00004   2.05034
   R10        2.05025   0.00001   0.00000   0.00003   0.00003   2.05028
   R11        2.04716  -0.00002   0.00000  -0.00010  -0.00010   2.04707
   R12        2.87187   0.00000  -0.00002   0.00019   0.00017   2.87205
   R13        2.77961   0.00005   0.00003   0.00017   0.00019   2.77980
   R14        2.05364   0.00002  -0.00001   0.00004   0.00002   2.05367
   R15        2.47921   0.00003  -0.00001   0.00002   0.00001   2.47921
   R16        2.27278  -0.00002   0.00000   0.00004   0.00004   2.27281
   R17        3.85279   0.00015  -0.00023   0.00044   0.00021   3.85300
   R18        1.91038   0.00000  -0.00002  -0.00006  -0.00008   1.91030
   R19        1.90664   0.00005  -0.00005   0.00005   0.00000   1.90664
   R20        1.80625  -0.00001   0.00001   0.00000   0.00001   1.80626
   R21        4.27633  -0.00005  -0.00020  -0.00152  -0.00173   4.27461
   R22        3.92926   0.00010  -0.00019   0.00086   0.00067   3.92993
   R23        3.93003   0.00012   0.00050   0.00271   0.00321   3.93324
   R24        1.80767  -0.00011   0.00005  -0.00023  -0.00018   1.80749
   R25        1.80583   0.00035  -0.00035   0.00031  -0.00003   1.80580
   R26        1.80630  -0.00008   0.00003  -0.00004  -0.00001   1.80629
   R27        1.81291   0.00027  -0.00016   0.00050   0.00034   1.81325
   R28        3.81484  -0.00008  -0.00191  -0.00956  -0.01147   3.80337
   R29        1.91847  -0.00012   0.00018  -0.00025  -0.00007   1.91840
   R30        1.92024  -0.00010   0.00027  -0.00002   0.00026   1.92049
   R31        1.91873   0.00015  -0.00016   0.00028   0.00012   1.91886
   R32        2.26209   0.00037  -0.00028  -0.00033  -0.00062   2.26147
   R33        2.48397   0.00026  -0.00004   0.00106   0.00101   2.48498
   R34        1.81038  -0.00025   0.00020  -0.00041  -0.00021   1.81017
    A1        1.91607  -0.00025   0.00053  -0.00115  -0.00062   1.91545
    A2        1.92616   0.00014  -0.00017   0.00159   0.00142   1.92758
    A3        1.94484   0.00011  -0.00027   0.00061   0.00034   1.94518
    A4        1.87001   0.00006  -0.00027  -0.00049  -0.00076   1.86925
    A5        1.90702   0.00007  -0.00007   0.00029   0.00021   1.90723
    A6        1.89808  -0.00013   0.00024  -0.00090  -0.00065   1.89742
    A7        1.92997  -0.00007  -0.00001   0.00013   0.00012   1.93009
    A8        1.93046  -0.00008  -0.00008  -0.00090  -0.00097   1.92948
    A9        1.98727   0.00020  -0.00025   0.00177   0.00152   1.98879
   A10        1.85974   0.00004   0.00067  -0.00077  -0.00009   1.85965
   A11        1.88315   0.00002  -0.00030   0.00050   0.00020   1.88335
   A12        1.86764  -0.00011   0.00002  -0.00090  -0.00088   1.86677
   A13        1.94394  -0.00001   0.00005   0.00001   0.00007   1.94401
   A14        1.95558   0.00003  -0.00011  -0.00006  -0.00017   1.95541
   A15        1.90515  -0.00004   0.00005  -0.00015  -0.00010   1.90505
   A16        1.89723   0.00000  -0.00004   0.00009   0.00005   1.89728
   A17        1.89701   0.00002   0.00000   0.00013   0.00013   1.89714
   A18        1.86236   0.00000   0.00005  -0.00002   0.00003   1.86239
   A19        1.99172  -0.00007  -0.00012  -0.00070  -0.00083   1.99090
   A20        1.96570  -0.00003   0.00010  -0.00045  -0.00035   1.96535
   A21        1.91112  -0.00002   0.00004  -0.00063  -0.00059   1.91053
   A22        1.88004   0.00008   0.00003   0.00056   0.00059   1.88063
   A23        1.83462   0.00004   0.00002   0.00088   0.00090   1.83552
   A24        1.87261   0.00001  -0.00007   0.00051   0.00044   1.87304
   A25        2.06575   0.00005  -0.00009   0.00003  -0.00012   2.06563
   A26        2.13026   0.00001   0.00005   0.00016   0.00015   2.13041
   A27        2.08683  -0.00007   0.00006  -0.00069  -0.00068   2.08615
   A28        1.99134   0.00012   0.00006   0.00059   0.00065   1.99199
   A29        1.91390   0.00000   0.00010  -0.00003   0.00007   1.91397
   A30        1.90815  -0.00007  -0.00020  -0.00016  -0.00037   1.90779
   A31        1.83660  -0.00007  -0.00008  -0.00064  -0.00072   1.83588
   A32        1.95720   0.00002  -0.00012   0.00022   0.00010   1.95730
   A33        1.84983  -0.00001   0.00027  -0.00004   0.00024   1.85007
   A34        1.97562   0.00001  -0.00005   0.00003  -0.00003   1.97559
   A35        1.54526   0.00007  -0.00070  -0.00176  -0.00246   1.54280
   A36        1.52762  -0.00001  -0.00047  -0.00211  -0.00257   1.52505
   A37        1.58712  -0.00004   0.00048   0.00173   0.00221   1.58933
   A38        1.63264  -0.00003   0.00057   0.00172   0.00228   1.63492
   A39        1.93019   0.00015   0.00041   0.00355   0.00391   1.93410
   A40        2.06917   0.00026   0.00082   0.00567   0.00645   2.07562
   A41        1.86210  -0.00021   0.00035   0.00034   0.00062   1.86272
   A42        1.98086  -0.00005   0.00006   0.00052   0.00057   1.98142
   A43        1.96876   0.00004   0.00061   0.00290   0.00350   1.97226
   A44        1.86131   0.00005  -0.00030   0.00183   0.00152   1.86283
   A45        2.59998  -0.00027  -0.00034  -0.00268  -0.00302   2.59696
   A46        1.93607  -0.00016   0.00071  -0.00021   0.00050   1.93657
   A47        1.95179   0.00015  -0.00063   0.00064   0.00001   1.95180
   A48        1.94637  -0.00005   0.00038   0.00013   0.00051   1.94688
   A49        1.87746  -0.00001  -0.00001  -0.00054  -0.00054   1.87692
   A50        1.88381   0.00007  -0.00017  -0.00014  -0.00031   1.88349
   A51        1.86476   0.00000  -0.00031   0.00007  -0.00024   1.86452
   A52        2.13069  -0.00037   0.00062  -0.00073  -0.00011   2.13058
   A53        2.05068   0.00044  -0.00076   0.00119   0.00044   2.05112
   A54        2.10180  -0.00007   0.00013  -0.00047  -0.00034   2.10147
   A55        1.99495   0.00000   0.00036   0.00090   0.00126   1.99621
   A56        2.26664  -0.00005  -0.00006  -0.00069  -0.00076   2.26588
   A57        2.01153   0.00006  -0.00032   0.00070   0.00038   2.01191
   A58        3.16025  -0.00003   0.00010  -0.00039  -0.00028   3.15997
   A59        3.21976  -0.00007   0.00105   0.00345   0.00449   3.22425
   A60        3.05954   0.00001   0.00071  -0.00103  -0.00031   3.05922
   A61        3.03058   0.00002   0.00041   0.00655   0.00695   3.03753
    D1        1.08122  -0.00008  -0.00110  -0.02680  -0.02791   1.05331
    D2       -0.97473  -0.00003  -0.00188  -0.02538  -0.02726  -1.00199
    D3       -3.07844   0.00003  -0.00168  -0.02478  -0.02647  -3.10491
    D4       -0.97616  -0.00007  -0.00100  -0.02646  -0.02746  -1.00362
    D5       -3.03212  -0.00003  -0.00177  -0.02504  -0.02681  -3.05893
    D6        1.14736   0.00003  -0.00158  -0.02444  -0.02602   1.12134
    D7       -3.08684  -0.00008  -0.00101  -0.02682  -0.02783  -3.11467
    D8        1.14039  -0.00004  -0.00179  -0.02539  -0.02718   1.11321
    D9       -0.96332   0.00003  -0.00159  -0.02480  -0.02639  -0.98971
   D10        1.20192  -0.00009  -0.00059  -0.01515  -0.01574   1.18618
   D11       -0.89404  -0.00008  -0.00064  -0.01476  -0.01540  -0.90944
   D12       -2.98089  -0.00015  -0.00008  -0.01537  -0.01545  -2.99635
   D13       -0.89657   0.00001  -0.00094  -0.01434  -0.01528  -0.91185
   D14       -2.99253   0.00003  -0.00100  -0.01395  -0.01494  -3.00747
   D15        1.20380  -0.00004  -0.00043  -0.01456  -0.01499   1.18881
   D16       -2.90763   0.00003  -0.00093  -0.01412  -0.01505  -2.92268
   D17        1.27959   0.00004  -0.00098  -0.01373  -0.01471   1.26488
   D18       -0.80726  -0.00003  -0.00042  -0.01435  -0.01476  -0.82203
   D19        2.13482   0.00003  -0.00011   0.00458   0.00447   2.13929
   D20       -1.01136  -0.00007  -0.00029   0.00300   0.00271  -1.00864
   D21       -1.99909   0.00009  -0.00052   0.00632   0.00580  -1.99329
   D22        1.13791  -0.00002  -0.00069   0.00474   0.00404   1.14195
   D23       -0.00376   0.00009   0.00013   0.00523   0.00536   0.00160
   D24        3.13325  -0.00002  -0.00005   0.00365   0.00360   3.13685
   D25        1.01303   0.00002   0.00002   0.00008   0.00010   1.01313
   D26       -1.13755  -0.00001   0.00000   0.00024   0.00024  -1.13732
   D27        3.06365   0.00001   0.00000   0.00031   0.00031   3.06395
   D28       -1.11646   0.00000   0.00011   0.00000   0.00011  -1.11635
   D29        3.01615  -0.00003   0.00008   0.00016   0.00025   3.01639
   D30        0.93417   0.00000   0.00009   0.00023   0.00032   0.93448
   D31        3.10778   0.00001   0.00009   0.00015   0.00024   3.10802
   D32        0.95720  -0.00001   0.00006   0.00031   0.00037   0.95758
   D33       -1.12478   0.00001   0.00006   0.00038   0.00044  -1.12434
   D34        0.74928   0.00015  -0.00008   0.01152   0.01145   0.76073
   D35       -2.42080  -0.00020   0.00033  -0.00858  -0.00825  -2.42905
   D36        2.94562   0.00012  -0.00001   0.01086   0.01086   2.95648
   D37       -0.22447  -0.00023   0.00040  -0.00923  -0.00884  -0.23330
   D38       -1.34482   0.00019  -0.00007   0.01211   0.01204  -1.33278
   D39        1.76828  -0.00016   0.00034  -0.00799  -0.00766   1.76062
   D40        2.77470  -0.00003  -0.00042  -0.00246  -0.00288   2.77182
   D41        0.71990  -0.00003  -0.00043  -0.00200  -0.00243   0.71746
   D42       -1.30121   0.00003  -0.00070  -0.00185  -0.00255  -1.30376
   D43        0.56304   0.00002  -0.00036  -0.00165  -0.00201   0.56103
   D44       -1.49176   0.00003  -0.00036  -0.00120  -0.00156  -1.49332
   D45        2.77032   0.00008  -0.00063  -0.00105  -0.00168   2.76864
   D46       -1.40425  -0.00007  -0.00036  -0.00317  -0.00353  -1.40778
   D47        2.82413  -0.00006  -0.00037  -0.00271  -0.00308   2.82105
   D48        0.80302  -0.00001  -0.00064  -0.00256  -0.00320   0.79983
   D49       -0.03547  -0.00015   0.00031  -0.00948  -0.00917  -0.04463
   D50        3.13389   0.00020  -0.00009   0.01009   0.01000  -3.13929
   D51        1.09983  -0.00002   0.00009  -0.00030  -0.00020   1.09963
   D52       -2.15884   0.00000   0.00046   0.00587   0.00633  -2.15251
   D53       -3.08470   0.00000   0.00020  -0.00043  -0.00023  -3.08493
   D54       -0.06018   0.00003   0.00057   0.00575   0.00631  -0.05387
   D55       -1.08163  -0.00004   0.00042  -0.00073  -0.00031  -1.08194
   D56        1.94289  -0.00002   0.00078   0.00544   0.00622   1.94911
   D57       -2.89498   0.00001   0.00103   0.00089   0.00192  -2.89306
   D58        1.23055  -0.00005  -0.00046  -0.00739  -0.00785   1.22270
   D59        0.16306   0.00002   0.00173  -0.00002   0.00171   0.16477
   D60       -1.99459  -0.00004   0.00024  -0.00830  -0.00806  -2.00265
   D61       -0.46431  -0.00001  -0.00014  -0.01390  -0.01401  -0.47832
   D62        1.66089   0.00004   0.00050  -0.00573  -0.00520   1.65569
   D63       -2.60862  -0.00005  -0.00203  -0.02464  -0.02670  -2.63532
   D64       -0.48342  -0.00001  -0.00139  -0.01647  -0.01789  -0.50131
   D65        2.43850  -0.00002  -0.00099  -0.01378  -0.01477   2.42374
   D66       -1.72520   0.00004  -0.00088  -0.00874  -0.00962  -1.73482
   D67       -0.62103  -0.00003  -0.00170  -0.01276  -0.01445  -0.63549
   D68        1.49844   0.00003  -0.00159  -0.00771  -0.00931   1.48914
   D69        0.22733   0.00011  -0.00310  -0.00847  -0.01156   0.21577
   D70        2.41325   0.00011  -0.00284  -0.00456  -0.00740   2.40586
   D71       -0.12401   0.00017   0.00667   0.01161   0.01827  -0.10574
   D72       -3.10426   0.00006   0.00678   0.00426   0.01104  -3.09321
   D73       -3.03373  -0.00001   0.00074  -0.00140  -0.00066  -3.03439
   D74       -0.02889   0.00007   0.00066   0.00469   0.00535  -0.02355
   D75        0.10336  -0.00011   0.00057  -0.00296  -0.00239   0.10097
   D76        3.10819  -0.00004   0.00048   0.00313   0.00362   3.11181
         Item               Value     Threshold  Converged?
 Maximum Force            0.000436     0.000450     YES
 RMS     Force            0.000107     0.000300     YES
 Maximum Displacement     0.082890     0.001800     NO 
 RMS     Displacement     0.018358     0.001200     NO 
 Predicted change in Energy=-1.929694D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 13:27:28 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.822479    1.632524   -0.394594
      2          6           0       -4.101832    0.431472    0.196135
      3          1           0       -5.790263    1.746802    0.077070
      4          1           0       -4.999347    1.484709   -1.452391
      5          1           0       -4.249934    2.543065   -0.261676
      6          1           0       -4.673690   -0.475138    0.031684
      7          6           0        3.088578    2.875369   -0.246357
      8          6           0        2.500298    1.589619    0.319393
      9          1           0        3.222732    2.809688   -1.321019
     10          1           0        4.042108    3.121601    0.208935
     11          1           0        2.418288    3.698312   -0.029721
     12          6           0        3.333110    0.350072    0.036900
     13          7           0        1.134837    1.332169   -0.163416
     14          1           0        2.452560    1.659256    1.402862
     15          8           0        4.633979    0.425436    0.189401
     16          1           0        4.934100    1.298736    0.436165
     17          8           0        2.832245   -0.699010   -0.271484
     18         29           0        0.554864   -0.617503   -0.023382
     19         17           0        0.096198   -2.826545    0.139463
     20          8           0        0.749564   -0.466237    2.041579
     21          8           0        0.185839   -0.555248   -2.070844
     22          1           0        0.466496   -1.343308   -2.533269
     23          1           0        1.073944    1.556585   -1.147197
     24          1           0        0.492818    1.954466    0.304064
     25          1           0       -0.741607   -0.427188   -2.280959
     26          1           0        0.747051   -1.332275    2.447574
     27          1           0        0.122543    0.066924    2.527096
     28          7           0       -3.958584    0.581124    1.671525
     29          6           0       -2.710553    0.212678   -0.363065
     30          8           0       -1.741459    0.181167    0.338362
     31          8           0       -2.597009    0.048360   -1.662803
     32          1           0       -3.421477    0.061727   -2.150292
     33          1           0       -4.861855    0.525608    2.131516
     34          1           0       -3.541583    1.473380    1.922150
     35          1           0       -3.363364   -0.142055    2.063689
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520138   0.000000
     3  H    1.082650   2.143611   0.000000
     4  H    1.082621   2.152319   1.741692   0.000000
     5  H    1.083771   2.165722   1.766748   1.760552   0.000000
     6  H    2.155479   1.084439   2.487130   2.479825   3.061892
     7  C    8.009461   7.607262   8.956119   8.294757   7.346047
     8  C    7.357627   6.704075   8.295590   7.706809   6.841953
     9  H    8.183484   7.849007   9.182508   8.329191   7.552088
    10  H    9.009023   8.576754   9.928895   9.337416   8.325511
    11  H    7.538523   7.296247   8.438015   7.870537   6.771527
    12  C    8.267074   7.437093   9.229756   8.540213   7.899426
    13  N    5.969361   5.325715   6.941669   6.270004   5.520116
    14  H    7.493848   6.776703   8.349222   7.982096   6.962415
    15  O    9.551058   8.735816  10.508256   9.829472   9.143945
    16  H    9.797572   9.080630  10.739724  10.113091   9.294182
    17  O    8.002875   7.041171   8.969455   8.215656   7.788992
    18  Cu   5.840911   4.778426   6.772050   6.108242   5.756045
    19  Cl   6.660473   5.314259   7.454517   6.861887   6.919717
    20  O    6.433304   5.267598   7.178173   7.004570   6.273425
    21  O    5.716591   4.949438   6.754758   5.606252   5.705148
    22  H    6.434498   5.609734   7.450482   6.248313   6.519873
    23  H    5.944745   5.464346   6.975124   6.081380   5.486435
    24  H    5.370675   4.841691   6.290608   5.785299   4.812505
    25  H    4.945130   4.261972   5.981259   4.740277   5.020783
    26  H    6.920088   5.629516   7.605030   7.494413   6.879547
    27  H    5.953202   4.838555   6.617090   6.639291   5.746919
    28  N    2.473985   1.489863   2.693722   3.414455   2.769723
    29  C    2.545032   1.515332   3.468698   2.836066   2.794758
    30  O    3.483726   2.377866   4.348828   3.939525   3.497293
    31  O    3.011752   2.422172   4.013569   2.806885   3.304371
    32  H    2.740928   2.470893   3.662207   2.236429   3.226491
    33  H    2.758268   2.081393   2.563982   3.712569   3.189349
    34  H    2.652042   2.092506   2.921582   3.675968   2.532802
    35  H    3.364714   2.088547   3.661185   4.205428   3.661038
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.459078   0.000000
     8  C    7.470750   1.522924   0.000000
     9  H    8.658716   1.084992   2.168278   0.000000
    10  H    9.430434   1.084961   2.176315   1.763356   0.000000
    11  H    8.229071   1.083261   2.138969   1.761883   1.739638
    12  C    8.049214   2.552872   1.519821   2.811732   2.865946
    13  N    6.086330   2.491074   1.471009   2.807563   3.434084
    14  H    7.564338   2.145547   1.086753   3.055517   2.467909
    15  O    9.352466   2.929218   2.434095   3.155573   2.760435
    16  H    9.778541   2.521420   2.453903   2.880877   2.042088
    17  O    7.515390   3.583646   2.386870   3.683064   4.036291
    18  Cu   5.230782   4.320831   2.962026   4.532882   5.118178
    19  Cl   5.319076   6.450970   5.031359   6.608732   7.138310
    20  O    5.783722   4.676747   3.202739   5.306157   5.203077
    21  O    5.295476   4.850132   3.958587   4.594317   5.795466
    22  H    5.809838   5.468319   4.569037   5.129695   6.343509
    23  H    6.209103   2.570885   2.046085   2.493546   3.619166
    24  H    5.715765   2.808736   2.040423   3.290096   3.737474
    25  H    4.562006   5.451312   4.619447   5.207191   6.455804
    26  H    5.996303   5.517634   4.017524   6.122675   5.975443
    27  H    5.433669   4.937284   3.584170   5.651718   5.483422
    28  N    2.077533   7.655346   6.675513   8.092782   8.520813
    29  C    2.117268   6.382277   5.432742   6.547214   7.374784
    30  O    3.020392   5.561463   4.469519   5.857120   6.489418
    31  O    2.730923   6.505705   5.682175   6.450669   7.551562
    32  H    2.572407   7.343184   6.595545   7.237713   8.404396
    33  H    2.333708   8.624677   7.656188   9.082817   9.471856
    34  H    2.941472   7.115267   6.251933   7.619700   7.947584
    35  H    2.440685   7.487904   6.357971   7.971555   8.302564
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471606   0.000000
    13  N    2.695135   2.415998   0.000000
    14  H    2.492231   2.086907   2.072826   0.000000
    15  O    3.958410   1.311943   3.631892   2.784491   0.000000
    16  H    3.507752   1.903298   3.846429   2.687474   0.955833
    17  O    4.423375   1.202722   2.649256   2.917021   2.173256
    18  Cu   4.700920   2.942531   2.038921   3.289233   4.215706
    19  Cl   6.927805   4.536410   4.297139   5.222167   5.582950
    20  O    4.941497   3.370431   2.871359   2.797477   4.394806
    21  O    5.219462   3.894548   2.846264   4.701987   5.084919
    22  H    5.957783   4.206042   3.636078   5.334133   5.282926
    23  H    2.764599   2.821629   1.010888   2.900676   3.967346
    24  H    2.619131   3.273029   1.008950   2.266075   4.415914
    25  H    5.663282   4.751834   3.331721   5.303441   5.977171
    26  H    5.851225   3.915270   3.750588   3.598534   4.826708
    27  H    4.999474   4.072959   3.140771   3.037829   5.093762
    28  N    7.299014   7.476242   5.465713   6.506713   8.720841
    29  C    6.210135   6.058442   4.010006   5.645248   7.368354
    30  O    5.459788   5.086321   3.138418   4.572494   6.381854
    31  O    6.414227   6.176272   4.221729   6.123025   7.473957
    32  H    7.198918   7.105730   5.130467   7.048497   8.396238
    33  H    8.230278   8.460242   6.471289   7.437524   9.692921
    34  H    6.654336   7.216467   5.122347   6.019465   8.422614
    35  H    7.249709   7.013760   5.231362   6.124246   8.233620
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.984887   0.000000
    18  Cu   4.802173   2.292305   0.000000
    19  Cl   6.364846   3.490162   2.262025   0.000000
    20  O    4.816931   3.121218   2.079628   3.100964   0.000000
    21  O    5.680522   3.203409   2.081383   3.170534   4.151835
    22  H    5.979751   3.335800   2.614218   3.079060   4.666757
    23  H    4.180230   2.991020   2.501812   4.671542   3.790161
    24  H    4.491372   3.584008   2.593472   4.800257   2.990766
    25  H    6.524969   4.109050   2.610309   3.509598   4.572685
    26  H    5.338480   3.484586   2.579430   2.825567   0.956483
    27  H    5.388918   3.970037   2.675870   3.751486   0.955586
    28  N    9.006715   7.178397   4.967960   5.513681   4.837413
    29  C    7.762668   5.618022   3.386375   4.167405   4.267980
    30  O    6.769166   4.697381   2.458013   3.530280   3.086304
    31  O    7.917494   5.654302   3.614606   4.332044   5.018646
    32  H    8.833777   6.574015   4.560305   5.095011   5.937012
    33  H    9.971594   8.153115   5.940634   6.307733   5.699112
    34  H    8.606733   7.082160   4.993773   5.907688   4.710660
    35  H    8.577448   6.644457   4.464799   4.783064   4.125744
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955847   0.000000
    23  H    2.470161   3.271020   0.000000
    24  H    3.468874   4.350456   1.613126   0.000000
    25  H    0.959533   1.537026   2.918389   3.725376   0.000000
    26  H    4.618965   4.988751   4.623284   3.932167   5.039277
    27  H    4.640276   5.264443   4.077338   2.939692   4.910020
    28  N    5.698501   6.400396   5.850048   4.854997   5.194975
    29  C    3.448958   4.150244   4.091866   3.706814   2.822144
    30  O    3.171917   3.930058   3.467730   2.852676   2.868910
    31  O    2.876644   3.475559   4.002060   4.129023   2.012655
    32  H    3.660560   4.151762   4.842480   4.992797   2.727236
    33  H    6.656373   7.324233   6.859052   5.835558   6.111809
    34  H    5.826921   6.621872   5.543546   4.373332   5.396124
    35  H    5.464607   6.102693   5.734533   4.728828   5.082409
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534306   0.000000
    28  N    5.138711   4.201428   0.000000
    29  C    4.716100   4.049779   2.415137   0.000000
    30  O    3.596104   2.877170   2.617811   1.196719   0.000000
    31  O    5.475773   4.995153   3.640806   1.314995   2.180427
    32  H    6.360837   5.868395   3.894168   1.929347   3.005017
    33  H    5.917048   5.021066   1.015171   3.308921   3.615372
    34  H    5.151714   3.971132   1.016280   2.739012   2.723720
    35  H    4.296453   3.522778   1.015415   2.537938   2.389938
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957900   0.000000
    33  H    4.444564   4.541338   0.000000
    34  H    3.971749   4.311841   1.638666   0.000000
    35  H    3.809239   4.219306   1.641905   1.631387   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.25D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.804641   -1.652276   -0.377159
      2          6           0        4.090349   -0.440694    0.199619
      3          1           0        5.771666   -1.766409    0.096093
      4          1           0        4.982589   -1.517476   -1.436513
      5          1           0        4.227140   -2.558134   -0.234070
      6          1           0        4.667150    0.460878    0.025043
      7          6           0       -3.113067   -2.850536   -0.217376
      8          6           0       -2.517986   -1.561629    0.333890
      9          1           0       -3.246577   -2.796373   -1.292760
     10          1           0       -4.068037   -3.086406    0.240378
     11          1           0       -2.447300   -3.674573    0.008837
     12          6           0       -3.344001   -0.320891    0.037028
     13          7           0       -1.151023   -1.317084   -0.151372
     14          1           0       -2.470915   -1.619179    1.418097
     15          8           0       -4.645300   -0.387475    0.189950
     16          1           0       -4.950209   -1.256272    0.446543
     17          8           0       -2.837382    0.721886   -0.283118
     18         29           0       -0.560542    0.630890   -0.033356
     19         17           0       -0.089968    2.839130    0.104476
     20          8           0       -0.756608    0.504206    2.033129
     21          8           0       -0.191314    0.543327   -2.079856
     22          1           0       -0.467577    1.327576   -2.551316
     23          1           0       -1.091084   -1.553015   -1.132513
     24          1           0       -0.512507   -1.937481    0.323375
     25          1           0        0.735481    0.407867   -2.288195
     26          1           0       -0.749516    1.374785    2.429238
     27          1           0       -0.132612   -0.026776    2.524891
     28          7           0        3.945900   -0.572756    1.676570
     29          6           0        2.700424   -0.220759   -0.362493
     30          8           0        1.731327   -0.176019    0.338212
     31          8           0        2.588117   -0.070641   -1.664055
     32          1           0        3.412631   -0.094020   -2.151089
     33          1           0        4.849336   -0.516893    2.136195
     34          1           0        3.524008   -1.459832    1.937202
     35          1           0        3.354499    0.158051    2.060279
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5906538      0.2207641      0.1952299
 Leave Link  202 at Thu Mar  4 13:27:29 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.2481284380 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2635
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.24D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     156
 GePol: Fraction of low-weight points (<1% of avg)   =       5.92%
 GePol: Cavity surface area                          =    348.375 Ang**2
 GePol: Cavity volume                                =    365.373 Ang**3
 Leave Link  301 at Thu Mar  4 13:27:29 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  6.05D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   537   545   545   545   545 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 13:27:30 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 13:27:30 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.001885    0.000277    0.001494 Ang=   0.28 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77549902477    
 Leave Link  401 at Thu Mar  4 13:27:41 2021, MaxMem=   805306368 cpu:        43.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20829675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.01D-14 for   2607.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.99D-15 for   2063    943.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.21D-15 for   2607.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.77D-13 for   2190   2178.
 E= -2901.19930970036    
 DIIS: error= 6.04D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19930970036     IErMin= 1 ErrMin= 6.04D-04
 ErrMax= 6.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-03 BMatP= 1.99D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.04D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=2.70D-04 MaxDP=3.07D-02              OVMax= 5.06D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.58D-04    CP:  9.95D-01
 E= -2901.20001729526     Delta-E=       -0.000707594896 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20001729526     IErMin= 2 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-05 BMatP= 1.99D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com: -0.117D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.117D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.58D-05 MaxDP=3.26D-03 DE=-7.08D-04 OVMax= 1.24D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.07D-05    CP:  9.95D-01  1.07D+00
 E= -2901.20004055485     Delta-E=       -0.000023259590 Rises=F Damp=F
 DIIS: error= 8.39D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20004055485     IErMin= 3 ErrMin= 8.39D-05
 ErrMax= 8.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-05 BMatP= 5.60D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.629D-01 0.476D+00 0.587D+00
 Coeff:     -0.629D-01 0.476D+00 0.587D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.08D-06 MaxDP=1.49D-03 DE=-2.33D-05 OVMax= 6.49D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.29D-06    CP:  9.95D-01  1.07D+00  8.69D-01
 E= -2901.20004416426     Delta-E=       -0.000003609411 Rises=F Damp=F
 DIIS: error= 4.80D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20004416426     IErMin= 4 ErrMin= 4.80D-05
 ErrMax= 4.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-06 BMatP= 2.14D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-02-0.355D-01 0.253D+00 0.784D+00
 Coeff:     -0.148D-02-0.355D-01 0.253D+00 0.784D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.48D-06 MaxDP=5.15D-04 DE=-3.61D-06 OVMax= 2.80D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.68D-06    CP:  9.95D-01  1.07D+00  9.29D-01  9.71D-01
 E= -2901.20004502752     Delta-E=       -0.000000863268 Rises=F Damp=F
 DIIS: error= 4.32D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20004502752     IErMin= 5 ErrMin= 4.32D-05
 ErrMax= 4.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 3.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-02-0.453D-01 0.623D-01 0.308D+00 0.672D+00
 Coeff:      0.328D-02-0.453D-01 0.623D-01 0.308D+00 0.672D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=2.29D-04 DE=-8.63D-07 OVMax= 2.01D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.36D-07    CP:  9.95D-01  1.07D+00  9.42D-01  1.04D+00  9.44D-01
 E= -2901.20004525140     Delta-E=       -0.000000223872 Rises=F Damp=F
 DIIS: error= 4.06D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20004525140     IErMin= 6 ErrMin= 4.06D-05
 ErrMax= 4.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 3.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-02-0.605D-02-0.389D-01-0.868D-01 0.174D+00 0.957D+00
 Coeff:      0.132D-02-0.605D-02-0.389D-01-0.868D-01 0.174D+00 0.957D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.62D-07 MaxDP=6.88D-05 DE=-2.24D-07 OVMax= 2.77D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.46D-07    CP:  9.95D-01  1.07D+00  9.54D-01  1.05D+00  1.02D+00
                    CP:  1.42D+00
 E= -2901.20004549267     Delta-E=       -0.000000241271 Rises=F Damp=F
 DIIS: error= 3.64D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20004549267     IErMin= 7 ErrMin= 3.64D-05
 ErrMax= 3.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-02 0.298D-01-0.354D-01-0.183D+00-0.433D+00-0.934D-01
 Coeff-Com:  0.172D+01
 Coeff:     -0.217D-02 0.298D-01-0.354D-01-0.183D+00-0.433D+00-0.934D-01
 Coeff:      0.172D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=1.36D-04 DE=-2.41D-07 OVMax= 5.47D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.87D-07    CP:  9.95D-01  1.07D+00  9.55D-01  1.07D+00  1.20D+00
                    CP:  2.11D+00  2.38D+00
 E= -2901.20004587755     Delta-E=       -0.000000384885 Rises=F Damp=F
 DIIS: error= 2.80D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20004587755     IErMin= 8 ErrMin= 2.80D-05
 ErrMax= 2.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-08 BMatP= 1.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.253D-02 0.241D-01 0.118D-01-0.377D-01-0.406D+00-0.877D+00
 Coeff-Com:  0.965D+00 0.132D+01
 Coeff:     -0.253D-02 0.241D-01 0.118D-01-0.377D-01-0.406D+00-0.877D+00
 Coeff:      0.965D+00 0.132D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.79D-06 MaxDP=1.77D-04 DE=-3.85D-07 OVMax= 7.09D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.09D-07    CP:  9.95D-01  1.07D+00  9.53D-01  1.10D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  2.20D+00
 E= -2901.20004622648     Delta-E=       -0.000000348925 Rises=F Damp=F
 DIIS: error= 1.73D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20004622648     IErMin= 9 ErrMin= 1.73D-05
 ErrMax= 1.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 7.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.784D-04-0.847D-02 0.356D-01 0.122D+00 0.842D-01-0.542D+00
 Coeff-Com: -0.794D+00 0.983D+00 0.112D+01
 Coeff:      0.784D-04-0.847D-02 0.356D-01 0.122D+00 0.842D-01-0.542D+00
 Coeff:     -0.794D+00 0.983D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.84D-06 MaxDP=1.80D-04 DE=-3.49D-07 OVMax= 7.23D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.32D-07    CP:  9.95D-01  1.07D+00  9.54D-01  1.12D+00  1.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.47D+00
 E= -2901.20004640786     Delta-E=       -0.000000181385 Rises=F Damp=F
 DIIS: error= 5.90D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20004640786     IErMin=10 ErrMin= 5.90D-06
 ErrMax= 5.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 4.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.955D-03-0.137D-01 0.159D-01 0.819D-01 0.195D+00 0.105D-01
 Coeff-Com: -0.808D+00 0.709D-01 0.654D+00 0.792D+00
 Coeff:      0.955D-03-0.137D-01 0.159D-01 0.819D-01 0.195D+00 0.105D-01
 Coeff:     -0.808D+00 0.709D-01 0.654D+00 0.792D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.75D-07 MaxDP=7.58D-05 DE=-1.81D-07 OVMax= 3.01D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.36D-07    CP:  9.95D-01  1.07D+00  9.55D-01  1.12D+00  1.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
 E= -2901.20004643254     Delta-E=       -0.000000024683 Rises=F Damp=F
 DIIS: error= 2.64D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20004643254     IErMin=11 ErrMin= 2.64D-06
 ErrMax= 2.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-10 BMatP= 1.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-03-0.970D-03-0.217D-02-0.331D-02 0.160D-01 0.688D-01
 Coeff-Com: -0.323D-02-0.124D+00-0.560D-01 0.108D+00 0.998D+00
 Coeff:      0.133D-03-0.970D-03-0.217D-02-0.331D-02 0.160D-01 0.688D-01
 Coeff:     -0.323D-02-0.124D+00-0.560D-01 0.108D+00 0.998D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.64D-07 MaxDP=1.32D-05 DE=-2.47D-08 OVMax= 4.94D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  9.95D-01  1.07D+00  9.54D-01  1.13D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.18D+00
 E= -2901.20004643409     Delta-E=       -0.000000001550 Rises=F Damp=F
 DIIS: error= 2.07D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20004643409     IErMin=12 ErrMin= 2.07D-06
 ErrMax= 2.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-10 BMatP= 8.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.918D-04 0.164D-02-0.289D-02-0.124D-01-0.230D-01 0.201D-01
 Coeff-Com:  0.114D+00-0.460D-01-0.119D+00-0.732D-01 0.330D+00 0.810D+00
 Coeff:     -0.918D-04 0.164D-02-0.289D-02-0.124D-01-0.230D-01 0.201D-01
 Coeff:      0.114D+00-0.460D-01-0.119D+00-0.732D-01 0.330D+00 0.810D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.22D-08 MaxDP=6.72D-06 DE=-1.55D-09 OVMax= 1.08D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.52D-08    CP:  9.95D-01  1.07D+00  9.54D-01  1.13D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.20D+00  1.22D+00
 E= -2901.20004643475     Delta-E=       -0.000000000652 Rises=F Damp=F
 DIIS: error= 1.86D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20004643475     IErMin=13 ErrMin= 1.86D-06
 ErrMax= 1.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 4.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.632D-04 0.556D-03 0.584D-03 0.181D-03-0.886D-02-0.262D-01
 Coeff-Com:  0.127D-01 0.487D-01 0.492D-02-0.467D-01-0.358D+00 0.771D-01
 Coeff-Com:  0.129D+01
 Coeff:     -0.632D-04 0.556D-03 0.584D-03 0.181D-03-0.886D-02-0.262D-01
 Coeff:      0.127D-01 0.487D-01 0.492D-02-0.467D-01-0.358D+00 0.771D-01
 Coeff:      0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.29D-08 MaxDP=5.46D-06 DE=-6.52D-10 OVMax= 1.49D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.90D-08    CP:  9.95D-01  1.07D+00  9.54D-01  1.13D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.21D+00  1.46D+00  1.94D+00
 E= -2901.20004643534     Delta-E=       -0.000000000598 Rises=F Damp=F
 DIIS: error= 1.60D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20004643534     IErMin=14 ErrMin= 1.60D-06
 ErrMax= 1.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 2.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.956D-04-0.180D-02 0.326D-02 0.139D-01 0.254D-01-0.262D-01
 Coeff-Com: -0.126D+00 0.511D-01 0.143D+00 0.770D-01-0.408D+00-0.938D+00
 Coeff-Com:  0.135D+00 0.205D+01
 Coeff:      0.956D-04-0.180D-02 0.326D-02 0.139D-01 0.254D-01-0.262D-01
 Coeff:     -0.126D+00 0.511D-01 0.143D+00 0.770D-01-0.408D+00-0.938D+00
 Coeff:      0.135D+00 0.205D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.19D-05 DE=-5.98D-10 OVMax= 3.29D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.59D-08    CP:  9.95D-01  1.07D+00  9.54D-01  1.13D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.25D+00  1.75D+00  3.00D+00  3.00D+00
 E= -2901.20004643655     Delta-E=       -0.000000001205 Rises=F Damp=F
 DIIS: error= 9.91D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20004643655     IErMin=15 ErrMin= 9.91D-07
 ErrMax= 9.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-11 BMatP= 2.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.959D-04-0.137D-02 0.134D-02 0.742D-02 0.207D-01 0.526D-02
 Coeff-Com: -0.792D-01-0.868D-02 0.763D-01 0.782D-01 0.333D-01-0.592D+00
 Coeff-Com: -0.859D+00 0.117D+01 0.114D+01
 Coeff:      0.959D-04-0.137D-02 0.134D-02 0.742D-02 0.207D-01 0.526D-02
 Coeff:     -0.792D-01-0.868D-02 0.763D-01 0.782D-01 0.333D-01-0.592D+00
 Coeff:     -0.859D+00 0.117D+01 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.87D-08 MaxDP=1.03D-05 DE=-1.21D-09 OVMax= 2.80D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.94D-08    CP:  9.95D-01  1.07D+00  9.54D-01  1.13D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.27D+00  1.98D+00  3.00D+00  3.00D+00  2.25D+00
 E= -2901.20004643695     Delta-E=       -0.000000000403 Rises=F Damp=F
 DIIS: error= 4.55D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20004643695     IErMin=16 ErrMin= 4.55D-07
 ErrMax= 4.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 9.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.406D-05 0.128D-03-0.770D-03-0.244D-02-0.515D-03 0.149D-01
 Coeff-Com:  0.142D-01-0.255D-01-0.264D-01 0.777D-02 0.189D+00 0.115D+00
 Coeff-Com: -0.462D+00-0.328D+00 0.540D+00 0.965D+00
 Coeff:      0.406D-05 0.128D-03-0.770D-03-0.244D-02-0.515D-03 0.149D-01
 Coeff:      0.142D-01-0.255D-01-0.264D-01 0.777D-02 0.189D+00 0.115D+00
 Coeff:     -0.462D+00-0.328D+00 0.540D+00 0.965D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.49D-08 MaxDP=5.19D-06 DE=-4.03D-10 OVMax= 1.42D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  9.95D-01  1.07D+00  9.54D-01  1.13D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.28D+00  2.08D+00  3.00D+00  3.00D+00  2.91D+00
                    CP:  1.48D+00
 E= -2901.20004643708     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 1.81D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20004643708     IErMin=17 ErrMin= 1.81D-07
 ErrMax= 1.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-12 BMatP= 2.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04 0.260D-03-0.522D-03-0.213D-02-0.328D-02 0.506D-02
 Coeff-Com:  0.175D-01-0.869D-02-0.216D-01-0.921D-02 0.676D-01 0.135D+00
 Coeff-Com: -0.401D-01-0.309D+00 0.279D-01 0.360D+00 0.781D+00
 Coeff:     -0.130D-04 0.260D-03-0.522D-03-0.213D-02-0.328D-02 0.506D-02
 Coeff:      0.175D-01-0.869D-02-0.216D-01-0.921D-02 0.676D-01 0.135D+00
 Coeff:     -0.401D-01-0.309D+00 0.279D-01 0.360D+00 0.781D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.97D-09 MaxDP=8.71D-07 DE=-1.31D-10 OVMax= 2.95D-06

 Error on total polarization charges =  0.01187
 SCF Done:  E(UBHandHLYP) =  -2901.20004644     A.U. after   17 cycles
            NFock= 17  Conv=0.90D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896920391442D+03 PE=-1.071941473827D+04 EE= 2.989046171956D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 13:47:21 2021, MaxMem=   805306368 cpu:      4718.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 Leave Link  701 at Thu Mar  4 13:47:29 2021, MaxMem=   805306368 cpu:        33.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 13:47:29 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 13:49:46 2021, MaxMem=   805306368 cpu:       547.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.25422958D+00-6.40912111D+00 2.34876010D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000240645   -0.000141244    0.000039349
      2        6           0.000099870    0.000209880   -0.000079374
      3        1          -0.000050693   -0.000059058    0.000236305
      4        1           0.000047849    0.000060757    0.000024394
      5        1           0.000081736    0.000013705   -0.000130350
      6        1          -0.000031856    0.000031006   -0.000034939
      7        6          -0.000012116    0.000103536    0.000032567
      8        6           0.000031746    0.000107900   -0.000673448
      9        1          -0.000007341   -0.000008585   -0.000009815
     10        1           0.000005851   -0.000002738   -0.000039396
     11        1          -0.000014444    0.000023179   -0.000016384
     12        6          -0.000318921   -0.000601457    0.002012639
     13        7           0.000051985    0.000004989    0.000024104
     14        1           0.000085514   -0.000153013   -0.000051723
     15        8           0.000122963    0.000261283   -0.000456487
     16        1           0.000041463    0.000060559   -0.000133538
     17        8           0.000040712    0.000281221   -0.000772868
     18       29           0.000112819    0.000032947   -0.000066556
     19       17          -0.000038908   -0.000016998    0.000021205
     20        8           0.000125471   -0.000348739   -0.000271894
     21        8           0.000143531   -0.000268760    0.000147786
     22        1          -0.000042121    0.000155066   -0.000008381
     23        1          -0.000054542    0.000005887   -0.000020339
     24        1           0.000038495    0.000134730   -0.000108222
     25        1          -0.000083093   -0.000028907   -0.000166369
     26        1          -0.000086044    0.000135920    0.000122549
     27        1          -0.000203651    0.000070728    0.000325437
     28        7           0.000173096    0.000410183    0.000373093
     29        6          -0.000593839    0.000322435   -0.000917578
     30        8           0.000547603   -0.000097295    0.000651040
     31        8          -0.000039130   -0.000143611    0.000138359
     32        1           0.000146411   -0.000124419    0.000087543
     33        1           0.000019212   -0.000056573   -0.000250926
     34        1          -0.000085071   -0.000245994   -0.000020404
     35        1          -0.000013911   -0.000128520   -0.000007380
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002012639 RMS     0.000300832
 Leave Link  716 at Thu Mar  4 13:49:46 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000825576 RMS     0.000173641
 Search for a local minimum.
 Step number   7 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17364D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7
 DE=  9.20D-06 DEPred=-1.93D-05 R=-4.77D-01
 Trust test=-4.77D-01 RLast= 1.13D-01 DXMaxT set to 1.05D-01
 ITU= -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00131   0.00350   0.00462   0.00496   0.00504
     Eigenvalues ---    0.00526   0.00668   0.00786   0.01143   0.01352
     Eigenvalues ---    0.01410   0.01534   0.01731   0.01996   0.02293
     Eigenvalues ---    0.02705   0.02761   0.02804   0.03680   0.03821
     Eigenvalues ---    0.04075   0.04314   0.04522   0.04809   0.04902
     Eigenvalues ---    0.05431   0.05532   0.05547   0.05568   0.05780
     Eigenvalues ---    0.05801   0.05860   0.06283   0.06442   0.07312
     Eigenvalues ---    0.09983   0.10879   0.11724   0.11884   0.12109
     Eigenvalues ---    0.12922   0.13289   0.13472   0.14820   0.15309
     Eigenvalues ---    0.15949   0.15973   0.15987   0.15995   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16023
     Eigenvalues ---    0.16036   0.16293   0.16731   0.17108   0.17562
     Eigenvalues ---    0.18161   0.18515   0.19924   0.22330   0.24913
     Eigenvalues ---    0.24942   0.25105   0.25260   0.26532   0.30101
     Eigenvalues ---    0.30356   0.30566   0.31037   0.33990   0.35194
     Eigenvalues ---    0.35394   0.35407   0.35490   0.35543   0.35558
     Eigenvalues ---    0.35599   0.35697   0.35781   0.44981   0.45172
     Eigenvalues ---    0.45794   0.45911   0.46111   0.50090   0.56083
     Eigenvalues ---    0.56231   0.56398   0.56451   0.56608   0.63213
     Eigenvalues ---    0.64416   0.64712   1.03517   1.06376
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4
 RFO step:  Lambda=-1.31396912D-05.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  3.47D-05 SmlDif=  1.00D-05
 RMS Error=  0.5177803049D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.42939    0.63028    0.01863   -0.07831
 Iteration  1 RMS(Cart)=  0.00847654 RMS(Int)=  0.00001377
 Iteration  2 RMS(Cart)=  0.00002569 RMS(Int)=  0.00000280
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000280
 ITry= 1 IFail=0 DXMaxC= 3.17D-02 DCOld= 1.00D+10 DXMaxT= 1.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87264  -0.00008  -0.00016   0.00004  -0.00011   2.87253
    R2        2.04591   0.00014  -0.00012   0.00035   0.00023   2.04614
    R3        2.04586  -0.00004   0.00006  -0.00017  -0.00011   2.04575
    R4        2.04803   0.00004  -0.00004   0.00007   0.00003   2.04806
    R5        2.04929   0.00000  -0.00010   0.00012   0.00001   2.04930
    R6        2.81543   0.00009   0.00023  -0.00002   0.00022   2.81565
    R7        2.86356   0.00006  -0.00052   0.00081   0.00029   2.86386
    R8        2.87791   0.00008   0.00011  -0.00001   0.00010   2.87801
    R9        2.05034   0.00000   0.00002  -0.00003   0.00000   2.05034
   R10        2.05028  -0.00001  -0.00001   0.00003   0.00001   2.05029
   R11        2.04707   0.00002   0.00005  -0.00006   0.00000   2.04706
   R12        2.87205  -0.00018  -0.00010  -0.00011  -0.00021   2.87184
   R13        2.77980  -0.00002  -0.00010   0.00013   0.00004   2.77984
   R14        2.05367  -0.00006  -0.00002  -0.00002  -0.00004   2.05362
   R15        2.47921   0.00011  -0.00001   0.00009   0.00008   2.47930
   R16        2.27281  -0.00006  -0.00002  -0.00001  -0.00003   2.27279
   R17        3.85300   0.00021  -0.00024   0.00134   0.00110   3.85410
   R18        1.91030   0.00002   0.00004  -0.00002   0.00002   1.91032
   R19        1.90664   0.00001  -0.00003   0.00008   0.00005   1.90669
   R20        1.80626   0.00003   0.00000   0.00000   0.00000   1.80626
   R21        4.27461   0.00003   0.00087  -0.00122  -0.00035   4.27426
   R22        3.92993   0.00013  -0.00047   0.00125   0.00078   3.93071
   R23        3.93324  -0.00005  -0.00155   0.00191   0.00036   3.93360
   R24        1.80749  -0.00007   0.00012  -0.00024  -0.00011   1.80738
   R25        1.80580   0.00033  -0.00015   0.00054   0.00039   1.80619
   R26        1.80629  -0.00014   0.00002  -0.00016  -0.00014   1.80615
   R27        1.81325   0.00005  -0.00027   0.00045   0.00019   1.81344
   R28        3.80337  -0.00002   0.00549  -0.00728  -0.00180   3.80157
   R29        1.91840  -0.00013   0.00012  -0.00028  -0.00016   1.91823
   R30        1.92049  -0.00026  -0.00001  -0.00019  -0.00020   1.92029
   R31        1.91886   0.00008  -0.00014   0.00031   0.00016   1.91902
   R32        2.26147   0.00083   0.00020   0.00019   0.00039   2.26186
   R33        2.48498  -0.00009  -0.00058   0.00067   0.00008   2.48506
   R34        1.81017  -0.00017   0.00021  -0.00047  -0.00026   1.80991
    A1        1.91545  -0.00024   0.00061  -0.00165  -0.00104   1.91440
    A2        1.92758   0.00009  -0.00087   0.00138   0.00051   1.92809
    A3        1.94518   0.00002  -0.00032   0.00060   0.00028   1.94546
    A4        1.86925   0.00012   0.00029   0.00020   0.00049   1.86974
    A5        1.90723   0.00010  -0.00016   0.00048   0.00032   1.90756
    A6        1.89742  -0.00009   0.00048  -0.00103  -0.00054   1.89688
    A7        1.93009  -0.00010  -0.00006  -0.00065  -0.00071   1.92938
    A8        1.92948  -0.00009   0.00051  -0.00091  -0.00040   1.92909
    A9        1.98879   0.00036  -0.00097   0.00274   0.00176   1.99056
   A10        1.85965   0.00003   0.00036  -0.00087  -0.00051   1.85913
   A11        1.88335  -0.00005  -0.00026   0.00044   0.00018   1.88353
   A12        1.86677  -0.00017   0.00050  -0.00095  -0.00045   1.86632
   A13        1.94401  -0.00002  -0.00001  -0.00006  -0.00008   1.94393
   A14        1.95541   0.00002   0.00004   0.00010   0.00014   1.95556
   A15        1.90505   0.00001   0.00008  -0.00013  -0.00005   1.90500
   A16        1.89728  -0.00001  -0.00005   0.00005   0.00000   1.89728
   A17        1.89714   0.00000  -0.00007   0.00008   0.00001   1.89715
   A18        1.86239   0.00000   0.00001  -0.00004  -0.00003   1.86235
   A19        1.99090   0.00002   0.00041  -0.00049  -0.00008   1.99081
   A20        1.96535  -0.00014   0.00024  -0.00048  -0.00023   1.96512
   A21        1.91053   0.00006   0.00035  -0.00050  -0.00015   1.91038
   A22        1.88063   0.00014  -0.00031   0.00079   0.00048   1.88111
   A23        1.83552  -0.00011  -0.00050   0.00024  -0.00026   1.83526
   A24        1.87304   0.00003  -0.00028   0.00055   0.00027   1.87331
   A25        2.06563  -0.00015   0.00002   0.00005   0.00007   2.06570
   A26        2.13041   0.00004  -0.00006   0.00030   0.00024   2.13065
   A27        2.08615   0.00014   0.00041  -0.00012   0.00028   2.08643
   A28        1.99199   0.00030  -0.00034   0.00113   0.00080   1.99279
   A29        1.91397  -0.00006   0.00001  -0.00017  -0.00017   1.91380
   A30        1.90779  -0.00012   0.00011  -0.00034  -0.00023   1.90755
   A31        1.83588  -0.00009   0.00037  -0.00067  -0.00030   1.83557
   A32        1.95730  -0.00004  -0.00012   0.00045   0.00033   1.95764
   A33        1.85007  -0.00001   0.00000  -0.00055  -0.00054   1.84952
   A34        1.97559   0.00003  -0.00001   0.00012   0.00011   1.97570
   A35        1.54280   0.00036   0.00102  -0.00014   0.00088   1.54369
   A36        1.52505  -0.00015   0.00120  -0.00150  -0.00031   1.52474
   A37        1.58933  -0.00019  -0.00099   0.00058  -0.00041   1.58892
   A38        1.63492  -0.00002  -0.00099   0.00059  -0.00040   1.63452
   A39        1.93410   0.00015  -0.00199   0.00301   0.00103   1.93514
   A40        2.07562   0.00019  -0.00321   0.00476   0.00156   2.07718
   A41        1.86272  -0.00019  -0.00017  -0.00056  -0.00071   1.86201
   A42        1.98142   0.00015  -0.00029   0.00107   0.00077   1.98220
   A43        1.97226  -0.00043  -0.00164   0.00086  -0.00078   1.97148
   A44        1.86283   0.00021  -0.00098   0.00165   0.00066   1.86349
   A45        2.59696  -0.00071   0.00153  -0.00332  -0.00178   2.59518
   A46        1.93657  -0.00032   0.00007  -0.00126  -0.00120   1.93537
   A47        1.95180   0.00015  -0.00031   0.00120   0.00088   1.95269
   A48        1.94688  -0.00005  -0.00010  -0.00007  -0.00018   1.94670
   A49        1.87692   0.00010   0.00030  -0.00004   0.00026   1.87717
   A50        1.88349   0.00011   0.00009  -0.00016  -0.00007   1.88343
   A51        1.86452   0.00001  -0.00002   0.00036   0.00034   1.86486
   A52        2.13058  -0.00049   0.00037  -0.00154  -0.00118   2.12940
   A53        2.05112   0.00054  -0.00061   0.00193   0.00131   2.05243
   A54        2.10147  -0.00006   0.00025  -0.00043  -0.00019   2.10128
   A55        1.99621  -0.00022  -0.00052   0.00004  -0.00048   1.99573
   A56        2.26588   0.00008   0.00039  -0.00019   0.00020   2.26607
   A57        2.01191   0.00014  -0.00036   0.00074   0.00038   2.01229
   A58        3.15997  -0.00017   0.00021  -0.00092  -0.00071   3.15926
   A59        3.22425  -0.00021  -0.00198   0.00116  -0.00081   3.22343
   A60        3.05922   0.00009   0.00045   0.00373   0.00417   3.06339
   A61        3.03753  -0.00014  -0.00365   0.00079  -0.00286   3.03467
    D1        1.05331   0.00000   0.01495  -0.01582  -0.00087   1.05244
    D2       -1.00199   0.00008   0.01422  -0.01377   0.00044  -1.00155
    D3       -3.10491   0.00012   0.01387  -0.01377   0.00009  -3.10482
    D4       -1.00362  -0.00006   0.01475  -0.01590  -0.00115  -1.00477
    D5       -3.05893   0.00003   0.01402  -0.01385   0.00017  -3.05876
    D6        1.12134   0.00006   0.01367  -0.01385  -0.00018   1.12116
    D7       -3.11467  -0.00002   0.01495  -0.01594  -0.00099  -3.11566
    D8        1.11321   0.00006   0.01422  -0.01389   0.00033   1.11354
    D9       -0.98971   0.00010   0.01387  -0.01389  -0.00002  -0.98973
   D10        1.18618  -0.00011   0.00851  -0.01345  -0.00495   1.18124
   D11       -0.90944  -0.00013   0.00829  -0.01334  -0.00505  -0.91449
   D12       -2.99635  -0.00022   0.00860  -0.01457  -0.00597  -3.00231
   D13       -0.91185   0.00003   0.00807  -0.01163  -0.00356  -0.91541
   D14       -3.00747   0.00002   0.00786  -0.01152  -0.00366  -3.01114
   D15        1.18881  -0.00007   0.00816  -0.01274  -0.00458   1.18423
   D16       -2.92268   0.00016   0.00796  -0.01127  -0.00331  -2.92599
   D17        1.26488   0.00014   0.00775  -0.01116  -0.00341   1.26147
   D18       -0.82203   0.00005   0.00805  -0.01238  -0.00433  -0.82636
   D19        2.13929  -0.00004  -0.00268   0.00382   0.00114   2.14044
   D20       -1.00864  -0.00020  -0.00160  -0.00446  -0.00606  -1.01471
   D21       -1.99329   0.00004  -0.00360   0.00516   0.00156  -1.99173
   D22        1.14195  -0.00012  -0.00253  -0.00312  -0.00564   1.13631
   D23        0.00160  -0.00004  -0.00306   0.00390   0.00083   0.00243
   D24        3.13685  -0.00020  -0.00199  -0.00439  -0.00637   3.13047
   D25        1.01313   0.00006  -0.00004   0.00076   0.00072   1.01384
   D26       -1.13732  -0.00003  -0.00014   0.00046   0.00032  -1.13699
   D27        3.06395  -0.00002  -0.00018   0.00041   0.00024   3.06419
   D28       -1.11635   0.00008   0.00000   0.00067   0.00067  -1.11568
   D29        3.01639  -0.00002  -0.00009   0.00037   0.00027   3.01667
   D30        0.93448  -0.00001  -0.00013   0.00032   0.00019   0.93467
   D31        3.10802   0.00006  -0.00008   0.00074   0.00065   3.10867
   D32        0.95758  -0.00004  -0.00018   0.00044   0.00026   0.95784
   D33       -1.12434  -0.00003  -0.00022   0.00039   0.00017  -1.12416
   D34        0.76073  -0.00036  -0.00658  -0.00406  -0.01064   0.75009
   D35       -2.42905   0.00039   0.00508   0.00157   0.00666  -2.42239
   D36        2.95648  -0.00042  -0.00621  -0.00442  -0.01063   2.94585
   D37       -0.23330   0.00033   0.00545   0.00122   0.00667  -0.22663
   D38       -1.33278  -0.00037  -0.00690  -0.00333  -0.01024  -1.34302
   D39        1.76062   0.00038   0.00476   0.00231   0.00706   1.76768
   D40        2.77182   0.00003   0.00143  -0.00015   0.00128   2.77310
   D41        0.71746   0.00000   0.00117   0.00010   0.00127   0.71873
   D42       -1.30376   0.00011   0.00110   0.00105   0.00215  -1.30161
   D43        0.56103   0.00000   0.00097   0.00022   0.00119   0.56222
   D44       -1.49332  -0.00004   0.00071   0.00047   0.00118  -1.49214
   D45        2.76864   0.00007   0.00064   0.00142   0.00206   2.77069
   D46       -1.40778   0.00004   0.00182  -0.00070   0.00113  -1.40665
   D47        2.82105   0.00000   0.00157  -0.00045   0.00112   2.82217
   D48        0.79983   0.00012   0.00150   0.00050   0.00200   0.80182
   D49       -0.04463   0.00025   0.00548   0.00158   0.00706  -0.03757
   D50       -3.13929  -0.00048  -0.00587  -0.00392  -0.00979   3.13410
   D51        1.09963   0.00008   0.00017   0.00179   0.00197   1.10159
   D52       -2.15251  -0.00004  -0.00327   0.00276  -0.00051  -2.15302
   D53       -3.08493   0.00012   0.00024   0.00178   0.00201  -3.08291
   D54       -0.05387   0.00000  -0.00321   0.00274  -0.00047  -0.05434
   D55       -1.08194   0.00004   0.00039   0.00096   0.00136  -1.08058
   D56        1.94911  -0.00008  -0.00305   0.00193  -0.00112   1.94799
   D57       -2.89306  -0.00008  -0.00056  -0.00137  -0.00193  -2.89499
   D58        1.22270  -0.00011   0.00417  -0.00735  -0.00319   1.21952
   D59        0.16477   0.00003  -0.00018   0.00244   0.00227   0.16703
   D60       -2.00265   0.00000   0.00455  -0.00354   0.00101  -2.00164
   D61       -0.47832   0.00004   0.00772  -0.00884  -0.00113  -0.47946
   D62        1.65569  -0.00003   0.00314  -0.00413  -0.00099   1.65470
   D63       -2.63532   0.00011   0.01387  -0.01522  -0.00134  -2.63666
   D64       -0.50131   0.00005   0.00929  -0.01050  -0.00119  -0.50250
   D65        2.42374   0.00007   0.00772  -0.00699   0.00073   2.42446
   D66       -1.73482   0.00013   0.00492  -0.00331   0.00161  -1.73321
   D67       -0.63549  -0.00002   0.00727  -0.01072  -0.00344  -0.63893
   D68        1.48914   0.00004   0.00447  -0.00703  -0.00256   1.48658
   D69        0.21577   0.00010   0.00496  -0.00552  -0.00056   0.21521
   D70        2.40586   0.00016   0.00277  -0.00237   0.00040   2.40625
   D71       -0.10574   0.00007  -0.00722   0.01579   0.00858  -0.09717
   D72       -3.09321   0.00009  -0.00314   0.01084   0.00770  -3.08551
   D73       -3.03439   0.00005   0.00066   0.00120   0.00186  -3.03253
   D74       -0.02355   0.00003  -0.00272   0.00532   0.00259  -0.02095
   D75        0.10097  -0.00011   0.00172  -0.00695  -0.00523   0.09574
   D76        3.11181  -0.00013  -0.00167  -0.00282  -0.00449   3.10732
         Item               Value     Threshold  Converged?
 Maximum Force            0.000826     0.000450     NO 
 RMS     Force            0.000174     0.000300     YES
 Maximum Displacement     0.031685     0.001800     NO 
 RMS     Displacement     0.008484     0.001200     NO 
 Predicted change in Energy=-2.286578D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 13:49:46 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.819517    1.634003   -0.392026
      2          6           0       -4.093301    0.435300    0.196496
      3          1           0       -5.785356    1.745419    0.084560
      4          1           0       -5.000743    1.485435   -1.448921
      5          1           0       -4.248894    2.546260   -0.262502
      6          1           0       -4.664614   -0.472335    0.035807
      7          6           0        3.081004    2.875801   -0.241839
      8          6           0        2.494646    1.588309    0.322079
      9          1           0        3.217306    2.810981   -1.316281
     10          1           0        4.033086    3.124151    0.215342
     11          1           0        2.408323    3.697005   -0.026026
     12          6           0        3.331404    0.351179    0.041252
     13          7           0        1.130859    1.328009   -0.163985
     14          1           0        2.444545    1.657449    1.405451
     15          8           0        4.632877    0.433318    0.185240
     16          1           0        4.930035    1.307818    0.431339
     17          8           0        2.834779   -0.697476   -0.275284
     18         29           0        0.552546   -0.622819   -0.024734
     19         17           0        0.086630   -2.830182    0.137693
     20          8           0        0.737240   -0.471135    2.041531
     21          8           0        0.188006   -0.560789   -2.073199
     22          1           0        0.469678   -1.348433   -2.535559
     23          1           0        1.072173    1.551733   -1.148067
     24          1           0        0.486784    1.950086    0.301016
     25          1           0       -0.739167   -0.432236   -2.284663
     26          1           0        0.732210   -1.336595    2.448593
     27          1           0        0.109401    0.063215    2.525090
     28          7           0       -3.944634    0.586850    1.671271
     29          6           0       -2.703503    0.217357   -0.367125
     30          8           0       -1.732783    0.187168    0.332462
     31          8           0       -2.593181    0.044073   -1.666021
     32          1           0       -3.418637    0.053098   -2.151666
     33          1           0       -4.846904    0.533864    2.133333
     34          1           0       -3.524816    1.478206    1.919961
     35          1           0       -3.350361   -0.137748    2.062474
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520078   0.000000
     3  H    1.082771   2.142893   0.000000
     4  H    1.082563   2.152587   1.742060   0.000000
     5  H    1.083789   2.165880   1.767064   1.760175   0.000000
     6  H    2.154924   1.084445   2.485331   2.479972   3.061654
     7  C    7.998927   7.590707   8.944084   8.288836   7.337331
     8  C    7.349082   6.689263   8.284897   7.702459   6.836280
     9  H    8.174965   7.834369   9.173097   8.325323   7.544844
    10  H    8.997667   8.559699   9.915635   9.330875   8.315857
    11  H    7.525397   7.277318   8.423615   7.861929   6.760079
    12  C    8.262619   7.426804   9.222857   8.540013   7.897566
    13  N    5.962601   5.312130   6.933256   6.266769   5.516845
    14  H    7.483185   6.760077   8.335691   7.975546   6.955154
    15  O    9.545817   8.726185  10.501015   9.827719   9.140615
    16  H    9.789693   9.068464  10.729928  10.108772   9.288050
    17  O    8.002354   7.035912   8.966825   8.218146   7.791046
    18  Cu   5.838425   4.769953   6.766794   6.108360   5.757900
    19  Cl   6.654309   5.304588   7.444405   6.857351   6.918313
    20  O    6.421164   5.249753   7.161501   6.995418   6.266958
    21  O    5.720030   4.947049   6.756891   5.612475   5.711257
    22  H    6.439351   5.609510   7.454019   6.255965   6.526894
    23  H    5.940570   5.453108   6.970120   6.080725   5.485167
    24  H    5.360694   4.825213   6.279210   5.778506   4.806206
    25  H    4.949816   4.261336   5.984933   4.747311   5.027798
    26  H    6.907621   5.612228   7.587234   7.484732   6.872990
    27  H    5.938954   4.819077   6.598042   6.627899   5.738546
    28  N    2.473690   1.489977   2.692246   3.414442   2.769718
    29  C    2.546570   1.515488   3.469410   2.838242   2.796956
    30  O    3.485131   2.377415   4.348902   3.941876   3.500015
    31  O    3.017866   2.423301   4.018594   2.814430   3.312429
    32  H    2.749192   2.472876   3.669607   2.246887   3.236375
    33  H    2.754722   2.080618   2.558520   3.709676   3.185495
    34  H    2.654394   2.093122   2.924062   3.678013   2.535384
    35  H    3.364831   2.088593   3.658915   4.205755   3.662891
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.442849   0.000000
     8  C    7.455415   1.522976   0.000000
     9  H    8.644824   1.084991   2.168269   0.000000
    10  H    9.413657   1.084967   2.176466   1.763362   0.000000
    11  H    8.210583   1.083260   2.138979   1.761889   1.739619
    12  C    8.038315   2.552754   1.519710   2.811857   2.865666
    13  N    6.071957   2.490940   1.471029   2.807179   3.434085
    14  H    7.546658   2.145466   1.086731   3.055425   2.468002
    15  O    9.342691   2.925137   2.434083   3.148284   2.757035
    16  H    9.766406   2.516079   2.453922   2.871779   2.037213
    17  O    7.509219   3.581906   2.386911   3.679575   4.035032
    18  Cu   5.219681   4.322102   2.963294   4.534316   5.119725
    19  Cl   5.305106   6.455119   5.035435   6.613464   7.143853
    20  O    5.762201   4.680704   3.207226   5.310171   5.208037
    21  O    5.291848   4.851130   3.959364   4.595478   5.796624
    22  H    5.808651   5.470313   4.570672   5.131942   6.345814
    23  H    6.197510   2.570954   2.045995   2.493111   3.619170
    24  H    5.698716   2.807422   2.040303   3.288243   3.736580
    25  H    4.560189   5.450682   4.619009   5.206716   6.455409
    26  H    5.974462   5.522638   4.022848   6.127999   5.981760
    27  H    5.410598   4.939327   3.587277   5.653797   5.486307
    28  N    2.077254   7.632750   6.654890   8.072523   8.497155
    29  C    2.117542   6.367381   5.419895   6.533282   7.360051
    30  O    3.019699   5.543565   4.453589   5.840046   6.471849
    31  O    2.730152   6.499488   5.676546   6.445142   7.545450
    32  H    2.571688   7.338966   6.591146   7.234607   8.400136
    33  H    2.333512   8.601037   7.634844   9.061821   9.446825
    34  H    2.941732   7.089676   6.228906   7.596431   7.920653
    35  H    2.438563   7.466846   6.338166   7.952688   8.280530
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471478   0.000000
    13  N    2.695012   2.416343   0.000000
    14  H    2.492033   2.086600   2.073024   0.000000
    15  O    3.955367   1.311988   3.631330   2.788586   0.000000
    16  H    3.503773   1.903405   3.845589   2.692359   0.955834
    17  O    4.422155   1.202708   2.649211   2.919387   2.173461
    18  Cu   4.701573   2.945348   2.039501   3.290093   4.220025
    19  Cl   6.929736   4.545209   4.297904   5.225496   5.596522
    20  O    4.943754   3.377426   2.873352   2.801849   4.409063
    21  O    5.220109   3.896606   2.846336   4.702505   5.083864
    22  H    5.959241   4.209288   3.636601   5.335446   5.282955
    23  H    2.765225   2.821335   1.010898   2.900867   3.963228
    24  H    2.617441   3.273506   1.008979   2.266768   4.416342
    25  H    5.662046   4.753226   3.330576   5.302805   5.975655
    26  H    5.854078   3.924243   3.752945   3.603406   4.844643
    27  H    4.999767   4.078440   3.142324   3.041064   5.106242
    28  N    7.274198   7.460109   5.447762   6.483707   8.706639
    29  C    6.193147   6.050189   3.997143   5.631899   7.360314
    30  O    5.440242   5.075203   3.122246   4.556654   6.372118
    31  O    6.406913   6.173313   4.215813   6.116829   7.469577
    32  H    7.193739   7.103576   5.125836   7.043006   8.392412
    33  H    8.204061   8.443631   6.453060   7.413332   9.678400
    34  H    6.626619   7.197741   5.103008   5.994173   8.405296
    35  H    7.227006   6.997883   5.214105   6.102077   8.220840
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985066   0.000000
    18  Cu   4.806014   2.297158   0.000000
    19  Cl   6.377135   3.503044   2.261839   0.000000
    20  O    4.830830   3.133454   2.080042   3.100484   0.000000
    21  O    5.679018   3.202591   2.081572   3.169931   4.152192
    22  H    5.979376   3.335610   2.614885   3.080354   4.668083
    23  H    4.175777   2.987887   2.502112   4.671794   3.791795
    24  H    4.491322   3.585357   2.594277   4.799767   2.992395
    25  H    6.522599   4.108655   2.610004   3.507121   4.571350
    26  H    5.355742   3.499826   2.580524   2.826276   0.956423
    27  H    5.401050   3.981008   2.677429   3.751257   0.955793
    28  N    8.989826   7.169310   4.956245   5.502641   4.814184
    29  C    7.752261   5.614083   3.380086   4.162593   4.256097
    30  O    6.757128   4.691969   2.450795   3.528825   3.074946
    31  O    7.911684   5.652149   3.610285   4.323900   5.010297
    32  H    8.828735   6.571863   4.555327   5.083441   5.926976
    33  H    9.954111   8.144071   5.928679   6.295962   5.674603
    34  H    8.586590   7.070865   4.982070   5.897561   4.688265
    35  H    8.562431   6.635840   4.452462   4.771466   4.101228
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955771   0.000000
    23  H    2.469893   3.270948   0.000000
    24  H    3.468524   4.350480   1.612825   0.000000
    25  H    0.959631   1.537424   2.917007   3.723459   0.000000
    26  H    4.620025   4.991076   4.625362   3.933776   5.038504
    27  H    4.641101   5.266186   4.078565   2.940953   4.909100
    28  N    5.693579   6.397569   5.835068   4.834612   5.192588
    29  C    3.446306   4.150046   4.079970   3.691435   2.820912
    30  O    3.167976   3.928670   3.452793   2.834668   2.867103
    31  O    2.875178   3.475093   3.997015   4.121686   2.011705
    32  H    3.659357   4.150983   4.839473   4.986635   2.726316
    33  H    6.651578   7.321723   6.843910   5.814748   6.109463
    34  H    5.821329   6.617970   5.527251   4.351619   5.393375
    35  H    5.459194   6.099210   5.720203   4.710145   5.079632
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534017   0.000000
    28  N    5.116321   4.175932   0.000000
    29  C    4.706077   4.037462   2.414951   0.000000
    30  O    3.588322   2.866465   2.616188   1.196926   0.000000
    31  O    5.467587   4.986955   3.641229   1.315039   2.180526
    32  H    6.350052   5.858260   3.895691   1.929504   3.005158
    33  H    5.892751   4.993991   1.015086   3.308569   3.614012
    34  H    5.130772   3.946633   1.016174   2.737710   2.719984
    35  H    4.272436   3.496335   1.015501   2.539188   2.390621
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957764   0.000000
    33  H    4.444575   4.542279   0.000000
    34  H    3.972901   4.315131   1.638666   0.000000
    35  H    3.808944   4.219012   1.641866   1.631579   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.82D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.800566   -1.654339   -0.379727
      2          6           0        4.081017   -0.446903    0.199050
      3          1           0        5.765685   -1.767380    0.097934
      4          1           0        4.982798   -1.515242   -1.437738
      5          1           0        4.224793   -2.562304   -0.243039
      6          1           0        4.657459    0.456189    0.031235
      7          6           0       -3.106847   -2.850394   -0.221264
      8          6           0       -2.513339   -1.561760    0.332473
      9          1           0       -3.242608   -2.793393   -1.296218
     10          1           0       -4.060388   -3.089719    0.237689
     11          1           0       -2.438837   -3.673623    0.001241
     12          6           0       -3.343071   -0.322221    0.041599
     13          7           0       -1.148029   -1.313034   -0.155371
     14          1           0       -2.463804   -1.622524    1.416373
     15          8           0       -4.645009   -0.395878    0.185969
     16          1           0       -4.947128   -1.266698    0.438984
     17          8           0       -2.840497    0.721058   -0.283200
     18         29           0       -0.558761    0.635557   -0.031588
     19         17           0       -0.080447    2.841489    0.113299
     20          8           0       -0.744642    0.501427    2.035785
     21          8           0       -0.194243    0.555113   -2.079416
     22          1           0       -0.471400    1.340612   -2.548111
     23          1           0       -1.090444   -1.544940   -1.137623
     24          1           0       -0.507543   -1.934993    0.314717
     25          1           0        0.732225    0.419656   -2.289654
     26          1           0       -0.734803    1.370069    2.435922
     27          1           0       -0.119901   -0.032570    2.523726
     28          7           0        3.931260   -0.585826    1.674958
     29          6           0        2.692561   -0.225648   -0.366582
     30          8           0        1.721912   -0.184406    0.332541
     31          8           0        2.583426   -0.062127   -1.666843
     32          1           0        3.408898   -0.079679   -2.152230
     33          1           0        4.833739   -0.534231    2.136769
     34          1           0        3.506388   -1.472789    1.930673
     35          1           0        3.341014    0.145208    2.060237
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5894549      0.2213496      0.1955995
 Leave Link  202 at Thu Mar  4 13:49:46 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.8026679437 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2637
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.60D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     163
 GePol: Fraction of low-weight points (<1% of avg)   =       6.18%
 GePol: Cavity surface area                          =    348.144 Ang**2
 GePol: Cavity volume                                =    365.137 Ang**3
 Leave Link  301 at Thu Mar  4 13:49:46 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  6.02D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   537   545   545   545   545 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 13:49:47 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 13:49:47 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001608   -0.000119    0.000312 Ang=  -0.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77553173651    
 Leave Link  401 at Thu Mar  4 13:49:58 2021, MaxMem=   805306368 cpu:        43.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20861307.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   2637.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.23D-15 for   1814    244.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   2637.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.89D-13 for   2032   1989.
 E= -2901.19988074787    
 DIIS: error= 2.61D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19988074787     IErMin= 1 ErrMin= 2.61D-04
 ErrMax= 2.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-04 BMatP= 4.96D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=1.05D-02              OVMax= 2.38D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.26D-04    CP:  1.00D+00
 E= -2901.20005614804     Delta-E=       -0.000175400177 Rises=F Damp=F
 DIIS: error= 7.85D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20005614804     IErMin= 2 ErrMin= 7.85D-05
 ErrMax= 7.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 4.96D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D+00 0.112D+01
 Coeff:     -0.118D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.87D-05 MaxDP=3.21D-03 DE=-1.75D-04 OVMax= 9.09D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  1.00D+00  1.06D+00
 E= -2901.20006301773     Delta-E=       -0.000006869684 Rises=F Damp=F
 DIIS: error= 2.47D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20006301773     IErMin= 3 ErrMin= 2.47D-05
 ErrMax= 2.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-06 BMatP= 1.55D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.563D-01 0.395D+00 0.661D+00
 Coeff:     -0.563D-01 0.395D+00 0.661D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.14D-06 MaxDP=8.24D-04 DE=-6.87D-06 OVMax= 1.96D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.19D-06    CP:  1.00D+00  1.07D+00  8.86D-01
 E= -2901.20006374508     Delta-E=       -0.000000727357 Rises=F Damp=F
 DIIS: error= 1.49D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20006374508     IErMin= 4 ErrMin= 1.49D-05
 ErrMax= 1.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-07 BMatP= 4.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.737D-02 0.313D-02 0.317D+00 0.687D+00
 Coeff:     -0.737D-02 0.313D-02 0.317D+00 0.687D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=2.65D-04 DE=-7.27D-07 OVMax= 1.33D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.37D-06    CP:  1.00D+00  1.06D+00  9.38D-01  9.99D-01
 E= -2901.20006396199     Delta-E=       -0.000000216910 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20006396199     IErMin= 5 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 9.93D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-02-0.383D-01 0.749D-01 0.303D+00 0.658D+00
 Coeff:      0.213D-02-0.383D-01 0.749D-01 0.303D+00 0.658D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.41D-07 MaxDP=4.17D-05 DE=-2.17D-07 OVMax= 1.02D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.47D-07    CP:  1.00D+00  1.06D+00  9.54D-01  1.06D+00  9.68D-01
 E= -2901.20006401024     Delta-E=       -0.000000048251 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20006401024     IErMin= 6 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-08 BMatP= 1.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-02-0.205D-01-0.357D-01-0.788D-02 0.330D+00 0.731D+00
 Coeff:      0.275D-02-0.205D-01-0.357D-01-0.788D-02 0.330D+00 0.731D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.78D-07 MaxDP=4.84D-05 DE=-4.83D-08 OVMax= 1.12D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.67D-07    CP:  1.00D+00  1.06D+00  9.53D-01  1.11D+00  1.02D+00
                    CP:  1.42D+00
 E= -2901.20006404413     Delta-E=       -0.000000033885 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20006404413     IErMin= 7 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 4.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-03 0.593D-02-0.319D-01-0.908D-01-0.848D-01 0.196D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.135D-03 0.593D-02-0.319D-01-0.908D-01-0.848D-01 0.196D+00
 Coeff:      0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.17D-07 MaxDP=3.34D-05 DE=-3.39D-08 OVMax= 1.41D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.73D-07    CP:  1.00D+00  1.06D+00  9.53D-01  1.13D+00  1.11D+00
                    CP:  1.79D+00  1.59D+00
 E= -2901.20006407640     Delta-E=       -0.000000032270 Rises=F Damp=F
 DIIS: error= 9.65D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20006407640     IErMin= 8 ErrMin= 9.65D-06
 ErrMax= 9.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-02 0.155D-01 0.644D-02-0.376D-01-0.241D+00-0.349D+00
 Coeff-Com:  0.485D+00 0.112D+01
 Coeff:     -0.157D-02 0.155D-01 0.644D-02-0.376D-01-0.241D+00-0.349D+00
 Coeff:      0.485D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.93D-07 MaxDP=4.53D-05 DE=-3.23D-08 OVMax= 1.90D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  1.00D+00  1.06D+00  9.51D-01  1.15D+00  1.16D+00
                    CP:  2.23D+00  2.29D+00  2.17D+00
 E= -2901.20006411184     Delta-E=       -0.000000035445 Rises=F Damp=F
 DIIS: error= 7.71D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20006411184     IErMin= 9 ErrMin= 7.71D-06
 ErrMax= 7.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-09 BMatP= 1.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.348D-03-0.469D-02 0.351D-01 0.966D-01 0.467D-01-0.285D+00
 Coeff-Com: -0.105D+01 0.234D+00 0.192D+01
 Coeff:     -0.348D-03-0.469D-02 0.351D-01 0.966D-01 0.467D-01-0.285D+00
 Coeff:     -0.105D+01 0.234D+00 0.192D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.04D-07 MaxDP=8.54D-05 DE=-3.54D-08 OVMax= 3.57D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.87D-07    CP:  1.00D+00  1.06D+00  9.53D-01  1.16D+00  1.25D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  2.69D+00
 E= -2901.20006415607     Delta-E=       -0.000000044229 Rises=F Damp=F
 DIIS: error= 4.09D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20006415607     IErMin=10 ErrMin= 4.09D-06
 ErrMax= 4.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 8.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.939D-03-0.138D-01 0.145D-01 0.779D-01 0.188D+00 0.738D-01
 Coeff-Com: -0.838D+00-0.661D+00 0.991D+00 0.117D+01
 Coeff:      0.939D-03-0.138D-01 0.145D-01 0.779D-01 0.188D+00 0.738D-01
 Coeff:     -0.838D+00-0.661D+00 0.991D+00 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.62D-07 MaxDP=6.84D-05 DE=-4.42D-08 OVMax= 2.84D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.91D-07    CP:  1.00D+00  1.06D+00  9.52D-01  1.18D+00  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
 E= -2901.20006417051     Delta-E=       -0.000000014435 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20006417051     IErMin=11 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 3.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-03-0.278D-02-0.903D-03 0.516D-02 0.376D-01 0.542D-01
 Coeff-Com: -0.403D-01-0.194D+00-0.647D-01 0.289D+00 0.916D+00
 Coeff:      0.288D-03-0.278D-02-0.903D-03 0.516D-02 0.376D-01 0.542D-01
 Coeff:     -0.403D-01-0.194D+00-0.647D-01 0.289D+00 0.916D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.34D-05 DE=-1.44D-08 OVMax= 5.45D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.06D-08    CP:  1.00D+00  1.06D+00  9.51D-01  1.18D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
                    CP:  1.22D+00
 E= -2901.20006417113     Delta-E=       -0.000000000625 Rises=F Damp=F
 DIIS: error= 5.71D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20006417113     IErMin=12 ErrMin= 5.71D-07
 ErrMax= 5.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-11 BMatP= 2.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04 0.681D-03-0.184D-02-0.721D-02-0.100D-01 0.897D-02
 Coeff-Com:  0.850D-01 0.171D-01-0.144D+00-0.412D-01 0.328D+00 0.765D+00
 Coeff:     -0.105D-04 0.681D-03-0.184D-02-0.721D-02-0.100D-01 0.897D-02
 Coeff:      0.850D-01 0.171D-01-0.144D+00-0.412D-01 0.328D+00 0.765D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.18D-08 MaxDP=1.85D-06 DE=-6.25D-10 OVMax= 6.46D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  1.00D+00  1.06D+00  9.51D-01  1.18D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.25D+00  1.16D+00
 E= -2901.20006417115     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 5.31D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20006417115     IErMin=13 ErrMin= 5.31D-07
 ErrMax= 5.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 7.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.525D-04 0.633D-03-0.231D-03-0.247D-02-0.899D-02-0.824D-02
 Coeff-Com:  0.258D-01 0.394D-01-0.195D-01-0.612D-01-0.973D-01 0.162D+00
 Coeff-Com:  0.970D+00
 Coeff:     -0.525D-04 0.633D-03-0.231D-03-0.247D-02-0.899D-02-0.824D-02
 Coeff:      0.258D-01 0.394D-01-0.195D-01-0.612D-01-0.973D-01 0.162D+00
 Coeff:      0.970D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=1.14D-06 DE=-1.82D-11 OVMax= 3.83D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.38D-09    CP:  1.00D+00  1.06D+00  9.51D-01  1.18D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.26D+00  1.25D+00  1.54D+00
 E= -2901.20006417124     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 4.81D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20006417124     IErMin=14 ErrMin= 4.81D-07
 ErrMax= 4.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-11 BMatP= 3.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-05-0.266D-03 0.767D-03 0.295D-02 0.398D-02-0.454D-02
 Coeff-Com: -0.362D-01-0.561D-02 0.644D-01 0.145D-01-0.159D+00-0.339D+00
 Coeff-Com:  0.591D-01 0.140D+01
 Coeff:      0.138D-05-0.266D-03 0.767D-03 0.295D-02 0.398D-02-0.454D-02
 Coeff:     -0.362D-01-0.561D-02 0.644D-01 0.145D-01-0.159D+00-0.339D+00
 Coeff:      0.591D-01 0.140D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=1.82D-06 DE=-9.19D-11 OVMax= 5.73D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.15D-09    CP:  1.00D+00  1.06D+00  9.51D-01  1.18D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.27D+00  1.34D+00  2.18D+00  2.08D+00
 E= -2901.20006417130     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 3.98D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20006417130     IErMin=15 ErrMin= 3.98D-07
 ErrMax= 3.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 2.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.678D-04-0.101D-02 0.861D-03 0.531D-02 0.148D-01 0.819D-02
 Coeff-Com: -0.597D-01-0.579D-01 0.709D-01 0.932D-01 0.237D-01-0.450D+00
 Coeff-Com: -0.128D+01 0.929D+00 0.170D+01
 Coeff:      0.678D-04-0.101D-02 0.861D-03 0.531D-02 0.148D-01 0.819D-02
 Coeff:     -0.597D-01-0.579D-01 0.709D-01 0.932D-01 0.237D-01-0.450D+00
 Coeff:     -0.128D+01 0.929D+00 0.170D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.20D-08 MaxDP=3.82D-06 DE=-5.64D-11 OVMax= 1.18D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.55D-08    CP:  1.00D+00  1.06D+00  9.51D-01  1.18D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.28D+00  1.48D+00  3.00D+00  3.00D+00  2.92D+00
 E= -2901.20006417139     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 2.31D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20006417139     IErMin=16 ErrMin= 2.31D-07
 ErrMax= 2.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-12 BMatP= 1.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-04-0.219D-03-0.249D-03-0.580D-04 0.326D-02 0.835D-02
 Coeff-Com:  0.402D-02-0.229D-01-0.242D-01 0.313D-01 0.157D+00 0.936D-01
 Coeff-Com: -0.641D+00-0.830D+00 0.793D+00 0.143D+01
 Coeff:      0.300D-04-0.219D-03-0.249D-03-0.580D-04 0.326D-02 0.835D-02
 Coeff:      0.402D-02-0.229D-01-0.242D-01 0.313D-01 0.157D+00 0.936D-01
 Coeff:     -0.641D+00-0.830D+00 0.793D+00 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.33D-08 MaxDP=4.04D-06 DE=-9.46D-11 OVMax= 1.24D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.12D-08    CP:  1.00D+00  1.06D+00  9.51D-01  1.18D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.29D+00  1.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.57D+00
 E= -2901.20006417146     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 5.56D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20006417146     IErMin=17 ErrMin= 5.56D-08
 ErrMax= 5.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 7.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-05 0.139D-03-0.353D-03-0.131D-02-0.210D-02 0.226D-02
 Coeff-Com:  0.162D-01 0.302D-02-0.284D-01-0.784D-02 0.691D-01 0.149D+00
 Coeff-Com: -0.605D-02-0.606D+00-0.151D-01 0.668D+00 0.759D+00
 Coeff:     -0.204D-05 0.139D-03-0.353D-03-0.131D-02-0.210D-02 0.226D-02
 Coeff:      0.162D-01 0.302D-02-0.284D-01-0.784D-02 0.691D-01 0.149D+00
 Coeff:     -0.605D-02-0.606D+00-0.151D-01 0.668D+00 0.759D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.33D-09 MaxDP=1.00D-06 DE=-7.00D-11 OVMax= 3.08D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.03D-09    CP:  1.00D+00  1.06D+00  9.51D-01  1.18D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.29D+00  1.64D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.97D+00  1.23D+00
 E= -2901.20006417135     Delta-E=        0.000000000111 Rises=F Damp=F
 DIIS: error= 2.64D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2901.20006417146     IErMin=18 ErrMin= 2.64D-08
 ErrMax= 2.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 1.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.516D-05 0.657D-04-0.592D-04-0.302D-03-0.113D-02-0.833D-03
 Coeff-Com:  0.310D-02 0.468D-02-0.228D-02-0.740D-02-0.114D-01 0.164D-01
 Coeff-Com:  0.109D+00 0.937D-02-0.137D+00-0.986D-01 0.158D+00 0.959D+00
 Coeff:     -0.516D-05 0.657D-04-0.592D-04-0.302D-03-0.113D-02-0.833D-03
 Coeff:      0.310D-02 0.468D-02-0.228D-02-0.740D-02-0.114D-01 0.164D-01
 Coeff:      0.109D+00 0.937D-02-0.137D+00-0.986D-01 0.158D+00 0.959D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.04D-09 MaxDP=2.43D-07 DE= 1.11D-10 OVMax= 5.97D-07

 Error on total polarization charges =  0.01187
 SCF Done:  E(UBHandHLYP) =  -2901.20006417     A.U. after   18 cycles
            NFock= 18  Conv=0.20D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918279451D+03 PE=-1.072048955639D+04 EE= 2.989568544824D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 14:10:30 2021, MaxMem=   805306368 cpu:      4927.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 Leave Link  701 at Thu Mar  4 14:10:39 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 14:10:39 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 14:12:56 2021, MaxMem=   805306368 cpu:       547.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.24520336D+00-6.41837462D+00 2.33625840D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000213269   -0.000092766    0.000074279
      2        6           0.000182520    0.000523140   -0.000103808
      3        1          -0.000015097    0.000008575    0.000159369
      4        1           0.000072837   -0.000055387   -0.000011128
      5        1           0.000085352    0.000009350   -0.000080898
      6        1           0.000079382    0.000008232   -0.000056894
      7        6           0.000045449    0.000036160   -0.000000591
      8        6          -0.000027222   -0.000023038    0.000081985
      9        1          -0.000003465   -0.000001818   -0.000027282
     10        1          -0.000001773    0.000031460   -0.000016476
     11        1          -0.000015460    0.000010102   -0.000013713
     12        6          -0.000125007    0.000041605   -0.000569501
     13        7           0.000258891   -0.000066946    0.000091126
     14        1          -0.000048924    0.000004463   -0.000002280
     15        8           0.000065872    0.000002411    0.000154993
     16        1          -0.000008809   -0.000008964    0.000013512
     17        8          -0.000231054   -0.000004164    0.000269471
     18       29           0.000143997    0.000229188   -0.000040041
     19       17           0.000095710   -0.000015279    0.000007211
     20        8           0.000100710   -0.000236066   -0.000120886
     21        8           0.000116465   -0.000119028    0.000169558
     22        1          -0.000075712    0.000108866   -0.000057134
     23        1          -0.000011254   -0.000037582   -0.000034088
     24        1          -0.000014508    0.000026048   -0.000038778
     25        1           0.000050762   -0.000122195   -0.000176315
     26        1          -0.000045706    0.000059738    0.000089186
     27        1          -0.000029919    0.000033095    0.000112463
     28        7           0.000129242    0.000195993    0.000308762
     29        6          -0.000686468   -0.000648455   -0.000736941
     30        8           0.000309002    0.000253381    0.000400421
     31        8          -0.000002215    0.000166822    0.000405343
     32        1          -0.000025463   -0.000006255    0.000014653
     33        1          -0.000010106   -0.000084864   -0.000176490
     34        1          -0.000082173   -0.000204327   -0.000075272
     35        1          -0.000062590   -0.000021493   -0.000013816
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000736941 RMS     0.000183802
 Leave Link  716 at Thu Mar  4 14:12:56 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000720022 RMS     0.000150725
 Search for a local minimum.
 Step number   8 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15072D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8
 DE= -1.77D-05 DEPred=-2.29D-05 R= 7.76D-01
 TightC=F SS=  1.41D+00  RLast= 3.52D-02 DXNew= 1.7594D-01 1.0549D-01
 Trust test= 7.76D-01 RLast= 3.52D-02 DXMaxT set to 1.05D-01
 ITU=  1 -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00143   0.00353   0.00462   0.00494   0.00505
     Eigenvalues ---    0.00531   0.00702   0.00878   0.01144   0.01353
     Eigenvalues ---    0.01452   0.01542   0.01767   0.02148   0.02294
     Eigenvalues ---    0.02737   0.02790   0.02812   0.03743   0.04011
     Eigenvalues ---    0.04201   0.04270   0.04668   0.04802   0.05194
     Eigenvalues ---    0.05451   0.05547   0.05570   0.05580   0.05781
     Eigenvalues ---    0.05828   0.05963   0.06355   0.06524   0.07788
     Eigenvalues ---    0.09991   0.10785   0.11716   0.11894   0.12081
     Eigenvalues ---    0.13006   0.13360   0.13439   0.15044   0.15072
     Eigenvalues ---    0.15943   0.15972   0.15981   0.15995   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16005   0.16030
     Eigenvalues ---    0.16070   0.16207   0.16905   0.16956   0.17672
     Eigenvalues ---    0.18171   0.19844   0.19951   0.23657   0.24955
     Eigenvalues ---    0.25021   0.25256   0.25609   0.28046   0.30110
     Eigenvalues ---    0.30415   0.30609   0.31511   0.34091   0.35194
     Eigenvalues ---    0.35394   0.35407   0.35489   0.35547   0.35598
     Eigenvalues ---    0.35697   0.35743   0.36658   0.45065   0.45240
     Eigenvalues ---    0.45787   0.45884   0.46109   0.51371   0.56086
     Eigenvalues ---    0.56232   0.56367   0.56405   0.56564   0.63835
     Eigenvalues ---    0.64598   0.68909   1.03536   1.06553
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-6.55763866D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  3.47D-05 SmlDif=  1.00D-05
 RMS Error=  0.2997924206D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.58198    0.18801    0.17829   -0.01358    0.06529
 Iteration  1 RMS(Cart)=  0.00696852 RMS(Int)=  0.00001199
 Iteration  2 RMS(Cart)=  0.00001841 RMS(Int)=  0.00000348
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000348
 ITry= 1 IFail=0 DXMaxC= 2.25D-02 DCOld= 1.00D+10 DXMaxT= 1.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87253  -0.00011   0.00006  -0.00035  -0.00029   2.87224
    R2        2.04614   0.00008  -0.00006   0.00014   0.00008   2.04622
    R3        2.04575   0.00001   0.00005  -0.00004   0.00001   2.04576
    R4        2.04806   0.00005   0.00001   0.00001   0.00003   2.04809
    R5        2.04930  -0.00004  -0.00007   0.00002  -0.00005   2.04926
    R6        2.81565   0.00002   0.00001   0.00015   0.00016   2.81580
    R7        2.86386  -0.00011  -0.00025   0.00001  -0.00023   2.86362
    R8        2.87801   0.00008   0.00000   0.00019   0.00019   2.87819
    R9        2.05034   0.00002   0.00001   0.00001   0.00002   2.05036
   R10        2.05029   0.00000  -0.00001   0.00002   0.00001   2.05030
   R11        2.04706   0.00001   0.00002   0.00000   0.00003   2.04709
   R12        2.87184  -0.00016   0.00005  -0.00043  -0.00038   2.87145
   R13        2.77984  -0.00033  -0.00007  -0.00038  -0.00045   2.77940
   R14        2.05362   0.00000   0.00002  -0.00004  -0.00002   2.05361
   R15        2.47930   0.00008  -0.00003   0.00012   0.00009   2.47938
   R16        2.27279   0.00003   0.00000   0.00000   0.00000   2.27279
   R17        3.85410  -0.00004  -0.00040   0.00037  -0.00004   3.85406
   R18        1.91032   0.00002   0.00002   0.00001   0.00003   1.91035
   R19        1.90669   0.00001   0.00000   0.00000  -0.00001   1.90669
   R20        1.80626  -0.00001  -0.00001   0.00001   0.00000   1.80626
   R21        4.27426   0.00000   0.00064  -0.00078  -0.00014   4.27411
   R22        3.93071   0.00006  -0.00041   0.00066   0.00025   3.93096
   R23        3.93360   0.00003  -0.00112   0.00129   0.00017   3.93377
   R24        1.80738  -0.00001   0.00007  -0.00007   0.00000   1.80738
   R25        1.80619   0.00009  -0.00002   0.00001  -0.00001   1.80618
   R26        1.80615  -0.00009   0.00005  -0.00014  -0.00010   1.80605
   R27        1.81344   0.00020  -0.00010   0.00014   0.00004   1.81348
   R28        3.80157   0.00026   0.00428  -0.00285   0.00143   3.80300
   R29        1.91823  -0.00007   0.00002  -0.00001   0.00000   1.91824
   R30        1.92029  -0.00023  -0.00009  -0.00006  -0.00015   1.92014
   R31        1.91902  -0.00003  -0.00003  -0.00005  -0.00008   1.91894
   R32        2.26186   0.00048   0.00010   0.00011   0.00022   2.26208
   R33        2.48506  -0.00033  -0.00027  -0.00006  -0.00032   2.48474
   R34        1.80991   0.00002   0.00008  -0.00001   0.00007   1.80998
    A1        1.91440  -0.00007   0.00037  -0.00042  -0.00005   1.91435
    A2        1.92809  -0.00009  -0.00049   0.00017  -0.00032   1.92777
    A3        1.94546  -0.00001  -0.00009  -0.00013  -0.00022   1.94524
    A4        1.86974   0.00012   0.00009   0.00048   0.00057   1.87031
    A5        1.90756   0.00005  -0.00016   0.00035   0.00019   1.90775
    A6        1.89688   0.00001   0.00029  -0.00042  -0.00014   1.89674
    A7        1.92938  -0.00001   0.00026  -0.00073  -0.00047   1.92891
    A8        1.92909  -0.00004   0.00043  -0.00034   0.00008   1.92917
    A9        1.99056   0.00013  -0.00100   0.00218   0.00118   1.99174
   A10        1.85913  -0.00003  -0.00002  -0.00033  -0.00035   1.85879
   A11        1.88353  -0.00009   0.00000  -0.00078  -0.00078   1.88275
   A12        1.86632   0.00003   0.00039  -0.00015   0.00024   1.86655
   A13        1.94393  -0.00001  -0.00001  -0.00003  -0.00003   1.94390
   A14        1.95556   0.00004   0.00003   0.00010   0.00013   1.95569
   A15        1.90500  -0.00001   0.00002  -0.00003  -0.00001   1.90500
   A16        1.89728  -0.00001   0.00000  -0.00003  -0.00003   1.89725
   A17        1.89715   0.00000  -0.00004  -0.00002  -0.00005   1.89709
   A18        1.86235  -0.00001  -0.00001   0.00001  -0.00001   1.86235
   A19        1.99081   0.00029   0.00028   0.00046   0.00074   1.99155
   A20        1.96512   0.00019   0.00014   0.00026   0.00040   1.96552
   A21        1.91038  -0.00010   0.00019   0.00027   0.00045   1.91083
   A22        1.88111  -0.00049  -0.00035  -0.00126  -0.00162   1.87949
   A23        1.83526   0.00003  -0.00011  -0.00004  -0.00015   1.83511
   A24        1.87331   0.00006  -0.00019   0.00030   0.00011   1.87342
   A25        2.06570   0.00011   0.00003   0.00005   0.00009   2.06579
   A26        2.13065  -0.00031  -0.00016  -0.00047  -0.00063   2.13002
   A27        2.08643   0.00019   0.00002   0.00047   0.00050   2.08693
   A28        1.99279  -0.00039  -0.00051  -0.00023  -0.00074   1.99205
   A29        1.91380   0.00011   0.00001  -0.00004  -0.00003   1.91378
   A30        1.90755   0.00013   0.00026   0.00014   0.00040   1.90796
   A31        1.83557   0.00001   0.00033  -0.00107  -0.00074   1.83483
   A32        1.95764   0.00021  -0.00011   0.00115   0.00104   1.95867
   A33        1.84952  -0.00005   0.00006   0.00000   0.00005   1.84958
   A34        1.97570  -0.00001  -0.00002   0.00001   0.00000   1.97570
   A35        1.54369   0.00026   0.00052   0.00030   0.00081   1.54449
   A36        1.52474  -0.00011   0.00094  -0.00126  -0.00032   1.52443
   A37        1.58892  -0.00015  -0.00057   0.00032  -0.00025   1.58867
   A38        1.63452   0.00001  -0.00062   0.00055  -0.00007   1.63445
   A39        1.93514   0.00010  -0.00154   0.00216   0.00064   1.93578
   A40        2.07718   0.00007  -0.00254   0.00334   0.00082   2.07800
   A41        1.86201  -0.00010   0.00000  -0.00035  -0.00032   1.86169
   A42        1.98220  -0.00001  -0.00048   0.00110   0.00062   1.98282
   A43        1.97148   0.00066  -0.00078   0.00213   0.00135   1.97284
   A44        1.86349  -0.00032  -0.00053   0.00024  -0.00028   1.86321
   A45        2.59518   0.00072   0.00160  -0.00140   0.00020   2.59537
   A46        1.93537  -0.00024   0.00009  -0.00088  -0.00079   1.93458
   A47        1.95269   0.00004  -0.00012   0.00025   0.00014   1.95282
   A48        1.94670   0.00001  -0.00020   0.00034   0.00014   1.94684
   A49        1.87717   0.00012   0.00003   0.00052   0.00054   1.87772
   A50        1.88343   0.00006   0.00017  -0.00033  -0.00016   1.88326
   A51        1.86486   0.00002   0.00004   0.00014   0.00018   1.86504
   A52        2.12940  -0.00022   0.00027  -0.00067  -0.00040   2.12900
   A53        2.05243   0.00003  -0.00034   0.00042   0.00008   2.05251
   A54        2.10128   0.00019   0.00011   0.00023   0.00034   2.10162
   A55        1.99573   0.00048  -0.00026   0.00120   0.00094   1.99667
   A56        2.26607  -0.00022   0.00013  -0.00048  -0.00034   2.26573
   A57        2.01229  -0.00027  -0.00013  -0.00052  -0.00064   2.01165
   A58        3.15926  -0.00010   0.00032  -0.00070  -0.00038   3.15888
   A59        3.22343  -0.00014  -0.00119   0.00088  -0.00031   3.22312
   A60        3.06339  -0.00015  -0.00189  -0.00072  -0.00260   3.06079
   A61        3.03467   0.00008  -0.00068   0.00203   0.00136   3.03602
    D1        1.05244   0.00004   0.00763  -0.00367   0.00396   1.05640
    D2       -1.00155   0.00011   0.00723  -0.00261   0.00463  -0.99692
    D3       -3.10482   0.00001   0.00712  -0.00368   0.00343  -3.10138
    D4       -1.00477  -0.00001   0.00760  -0.00411   0.00349  -1.00128
    D5       -3.05876   0.00006   0.00720  -0.00305   0.00415  -3.05460
    D6        1.12116  -0.00004   0.00708  -0.00412   0.00296   1.12412
    D7       -3.11566   0.00004   0.00763  -0.00360   0.00403  -3.11163
    D8        1.11354   0.00011   0.00723  -0.00254   0.00469   1.11823
    D9       -0.98973   0.00002   0.00711  -0.00361   0.00350  -0.98623
   D10        1.18124  -0.00004   0.00610  -0.00781  -0.00171   1.17952
   D11       -0.91449  -0.00005   0.00608  -0.00803  -0.00195  -0.91644
   D12       -3.00231  -0.00012   0.00624  -0.00861  -0.00237  -3.00468
   D13       -0.91541   0.00001   0.00556  -0.00655  -0.00099  -0.91640
   D14       -3.01114   0.00000   0.00554  -0.00677  -0.00123  -3.01236
   D15        1.18423  -0.00006   0.00571  -0.00735  -0.00164   1.18259
   D16       -2.92599   0.00011   0.00539  -0.00542  -0.00004  -2.92603
   D17        1.26147   0.00010   0.00537  -0.00565  -0.00028   1.26118
   D18       -0.82636   0.00004   0.00553  -0.00622  -0.00069  -0.82705
   D19        2.14044  -0.00012  -0.00139  -0.00535  -0.00675   2.13369
   D20       -1.01471   0.00001   0.00195  -0.00704  -0.00510  -1.01980
   D21       -1.99173  -0.00010  -0.00174  -0.00540  -0.00713  -1.99887
   D22        1.13631   0.00002   0.00160  -0.00708  -0.00548   1.13083
   D23        0.00243  -0.00017  -0.00157  -0.00622  -0.00779  -0.00536
   D24        3.13047  -0.00004   0.00177  -0.00791  -0.00614   3.12434
   D25        1.01384  -0.00014  -0.00034  -0.00037  -0.00070   1.01314
   D26       -1.13699   0.00014  -0.00019   0.00077   0.00059  -1.13641
   D27        3.06419   0.00002  -0.00017   0.00006  -0.00011   3.06408
   D28       -1.11568  -0.00015  -0.00036  -0.00037  -0.00073  -1.11641
   D29        3.01667   0.00013  -0.00021   0.00077   0.00056   3.01722
   D30        0.93467   0.00001  -0.00019   0.00005  -0.00014   0.93453
   D31        3.10867  -0.00016  -0.00037  -0.00043  -0.00080   3.10788
   D32        0.95784   0.00013  -0.00022   0.00071   0.00049   0.95833
   D33       -1.12416   0.00000  -0.00020   0.00000  -0.00021  -1.12437
   D34        0.75009   0.00009   0.00186  -0.00360  -0.00174   0.74835
   D35       -2.42239  -0.00014  -0.00122  -0.00184  -0.00306  -2.42545
   D36        2.94585   0.00016   0.00196  -0.00392  -0.00196   2.94389
   D37       -0.22663  -0.00007  -0.00111  -0.00216  -0.00328  -0.22991
   D38       -1.34302   0.00002   0.00154  -0.00416  -0.00262  -1.34564
   D39        1.76768  -0.00020  -0.00153  -0.00240  -0.00393   1.76375
   D40        2.77310  -0.00010   0.00031  -0.00482  -0.00452   2.76858
   D41        0.71873   0.00006   0.00021  -0.00329  -0.00309   0.71565
   D42       -1.30161  -0.00001  -0.00002  -0.00335  -0.00336  -1.30498
   D43        0.56222  -0.00024   0.00011  -0.00464  -0.00452   0.55769
   D44       -1.49214  -0.00008   0.00002  -0.00311  -0.00309  -1.49524
   D45        2.77069  -0.00015  -0.00021  -0.00316  -0.00337   2.76732
   D46       -1.40665  -0.00007   0.00050  -0.00414  -0.00364  -1.41029
   D47        2.82217   0.00009   0.00040  -0.00261  -0.00221   2.81996
   D48        0.80182   0.00002   0.00018  -0.00266  -0.00249   0.79934
   D49       -0.03757  -0.00010  -0.00106   0.00021  -0.00084  -0.03842
   D50        3.13410   0.00013   0.00194  -0.00148   0.00046   3.13456
   D51        1.10159  -0.00001  -0.00082   0.00056  -0.00027   1.10133
   D52       -2.15302   0.00007  -0.00153   0.00246   0.00092  -2.15210
   D53       -3.08291  -0.00009  -0.00088  -0.00035  -0.00122  -3.08414
   D54       -0.05434  -0.00001  -0.00159   0.00156  -0.00003  -0.05437
   D55       -1.08058  -0.00005  -0.00068  -0.00041  -0.00108  -1.08167
   D56        1.94799   0.00003  -0.00139   0.00150   0.00011   1.94810
   D57       -2.89499   0.00006  -0.00009   0.00117   0.00108  -2.89391
   D58        1.21952   0.00004   0.00340  -0.00316   0.00025   1.21976
   D59        0.16703  -0.00008  -0.00200   0.00056  -0.00145   0.16559
   D60       -2.00164  -0.00009   0.00149  -0.00377  -0.00228  -2.00392
   D61       -0.47946  -0.00004   0.00394  -0.00480  -0.00086  -0.48031
   D62        1.65470   0.00003   0.00147  -0.00100   0.00046   1.65516
   D63       -2.63666  -0.00004   0.00787  -0.00980  -0.00192  -2.63858
   D64       -0.50250   0.00003   0.00540  -0.00601  -0.00060  -0.50311
   D65        2.42446  -0.00013   0.00370  -0.00571  -0.00201   2.42246
   D66       -1.73321  -0.00006   0.00203  -0.00289  -0.00086  -1.73407
   D67       -0.63893   0.00002   0.00559  -0.00499   0.00059  -0.63834
   D68        1.48658   0.00009   0.00392  -0.00217   0.00175   1.48832
   D69        0.21521  -0.00014   0.00427  -0.00513  -0.00086   0.21435
   D70        2.40625   0.00006   0.00275  -0.00211   0.00064   2.40689
   D71       -0.09717  -0.00009  -0.01046   0.01112   0.00066  -0.09651
   D72       -3.08551  -0.00007  -0.00839   0.00945   0.00106  -3.08445
   D73       -3.03253  -0.00006  -0.00085   0.00008  -0.00078  -3.03331
   D74       -0.02095  -0.00009  -0.00259   0.00147  -0.00112  -0.02207
   D75        0.09574   0.00005   0.00243  -0.00159   0.00084   0.09658
   D76        3.10732   0.00003   0.00070  -0.00020   0.00050   3.10782
         Item               Value     Threshold  Converged?
 Maximum Force            0.000720     0.000450     NO 
 RMS     Force            0.000151     0.000300     YES
 Maximum Displacement     0.022536     0.001800     NO 
 RMS     Displacement     0.006971     0.001200     NO 
 Predicted change in Energy=-7.602985D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 14:12:56 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.822100    1.636968   -0.390339
      2          6           0       -4.097714    0.435115    0.193594
      3          1           0       -5.787436    1.748483    0.087341
      4          1           0       -5.003745    1.492166   -1.447689
      5          1           0       -4.249538    2.547635   -0.258101
      6          1           0       -4.669222   -0.471215    0.026522
      7          6           0        3.086868    2.874714   -0.247516
      8          6           0        2.497436    1.590867    0.321750
      9          1           0        3.222088    2.805456   -1.321831
     10          1           0        4.040002    3.122312    0.207888
     11          1           0        2.416546    3.698543   -0.034312
     12          6           0        3.329239    0.349814    0.044640
     13          7           0        1.133037    1.331610   -0.162433
     14          1           0        2.448337    1.663710    1.404915
     15          8           0        4.631420    0.428233    0.184663
     16          1           0        4.932271    1.303066    0.425026
     17          8           0        2.827539   -0.698732   -0.264159
     18         29           0        0.554865   -0.619150   -0.021946
     19         17           0        0.094592   -2.827665    0.139876
     20          8           0        0.742650   -0.468811    2.044272
     21          8           0        0.189318   -0.557447   -2.070330
     22          1           0        0.472122   -1.344180   -2.533443
     23          1           0        1.073576    1.554170   -1.146747
     24          1           0        0.489861    1.954693    0.302459
     25          1           0       -0.737793   -0.429679   -2.282643
     26          1           0        0.739151   -1.334319    2.451247
     27          1           0        0.115835    0.064946    2.529800
     28          7           0       -3.953344    0.578353    1.669709
     29          6           0       -2.706799    0.217901   -0.367212
     30          8           0       -1.737440    0.190082    0.334556
     31          8           0       -2.593731    0.044519   -1.665685
     32          1           0       -3.418619    0.052135   -2.152394
     33          1           0       -4.857485    0.524308    2.127976
     34          1           0       -3.532602    1.467411    1.924669
     35          1           0       -3.362066   -0.149674    2.058968
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519922   0.000000
     3  H    1.082815   2.142752   0.000000
     4  H    1.082568   2.152222   1.742466   0.000000
     5  H    1.083803   2.165599   1.767231   1.760104   0.000000
     6  H    2.154433   1.084421   2.486194   2.477916   3.061144
     7  C    8.006509   7.600292   8.951748   8.295172   7.343701
     8  C    7.354237   6.696879   8.289686   7.707683   6.839099
     9  H    8.181809   7.841845   9.180113   8.330960   7.551369
    10  H    9.005608   8.569927   9.923733   9.337434   8.322491
    11  H    7.534908   7.289546   8.433436   7.869336   6.768407
    12  C    8.263794   7.428936   9.223440   8.542285   7.896830
    13  N    5.967314   5.318949   6.937515   6.271982   5.519056
    14  H    7.488852   6.769603   8.340932   7.981247   6.957620
    15  O    9.547811   8.729141  10.502623   9.830205   9.141078
    16  H    9.794083   9.074554  10.734269  10.112727   9.290922
    17  O    7.999274   7.032373   8.962712   8.217651   7.786138
    18  Cu   5.842733   4.775397   6.770702   6.114617   5.759043
    19  Cl   6.662427   5.312631   7.452660   6.868358   6.922694
    20  O    6.428691   5.260343   7.168542   7.004304   6.270710
    21  O    5.722948   4.948654   6.759767   5.617518   5.712193
    22  H    6.442741   5.611240   7.457555   6.261696   6.528206
    23  H    5.944577   5.458116   6.973823   6.085083   5.487458
    24  H    5.366363   4.833923   6.284366   5.784174   4.809128
    25  H    4.953121   4.262474   5.988331   4.752787   5.029466
    26  H    6.915972   5.623447   7.595265   7.494770   6.877292
    27  H    5.948248   4.832067   6.606701   6.638333   5.743919
    28  N    2.473702   1.490059   2.690165   3.414172   2.771688
    29  C    2.547309   1.515364   3.469816   2.840272   2.796356
    30  O    3.483400   2.377142   4.346515   3.942153   3.495702
    31  O    3.021262   2.423107   4.021982   2.819817   3.314902
    32  H    2.754322   2.472145   3.674956   2.254533   3.241341
    33  H    2.753394   2.080154   2.554918   3.707226   3.186976
    34  H    2.655337   2.093229   2.922165   3.679358   2.538772
    35  H    3.364950   2.088726   3.656874   4.205638   3.664954
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.451466   0.000000
     8  C    7.463266   1.523074   0.000000
     9  H    8.650284   1.085004   2.168342   0.000000
    10  H    9.423212   1.084971   2.176648   1.763355   0.000000
    11  H    8.221842   1.083274   2.139069   1.761876   1.739630
    12  C    8.040510   2.553276   1.519506   2.812277   2.866806
    13  N    6.078824   2.491157   1.470793   2.807233   3.434268
    14  H    7.557614   2.145875   1.086721   3.055719   2.468560
    15  O    9.345371   2.925352   2.434009   3.147528   2.758328
    16  H    9.772183   2.515532   2.453960   2.869393   2.037879
    17  O    7.505843   3.582882   2.386320   3.681532   4.036493
    18  Cu   5.226406   4.320765   2.962413   4.531193   5.118354
    19  Cl   5.315979   6.451428   5.032909   6.606806   7.139546
    20  O    5.775784   4.682607   3.207589   5.310281   5.209702
    21  O    5.292414   4.847491   3.957866   4.589886   5.792984
    22  H    5.809381   5.464560   4.568208   5.123455   6.339891
    23  H    6.201490   2.570175   2.045778   2.492484   3.618534
    24  H    5.707654   2.809512   2.040367   3.290468   3.738419
    25  H    4.559617   5.448742   4.618677   5.202876   6.453426
    26  H    5.989553   5.523682   4.022815   6.126895   5.982461
    27  H    5.426844   4.943209   3.588306   5.656347   5.489795
    28  N    2.077051   7.649419   6.667438   8.086787   8.514824
    29  C    2.116840   6.374917   5.426211   6.538994   7.367881
    30  O    3.021183   5.551577   4.460553   5.846427   6.480189
    31  O    2.727125   6.503108   5.679883   6.447074   7.549139
    32  H    2.566238   7.342811   6.594603   7.236685   8.404044
    33  H    2.332942   8.618592   7.648194   9.076580   9.465814
    34  H    2.941622   7.107480   6.240668   7.612881   7.939166
    35  H    2.437803   7.487025   6.354618   7.969547   8.301987
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471775   0.000000
    13  N    2.695585   2.414561   0.000000
    14  H    2.492574   2.086303   2.072892   0.000000
    15  O    3.955824   1.312033   3.629772   2.789492   0.000000
    16  H    3.504022   1.903443   3.844489   2.694471   0.955834
    17  O    4.422417   1.202709   2.646502   2.917317   2.173817
    18  Cu   4.701966   2.939469   2.039482   3.291295   4.214024
    19  Cl   6.929156   4.535238   4.297596   5.226174   5.584415
    20  O    4.948664   3.370329   2.874624   2.804602   4.402881
    21  O    5.217217   3.892983   2.845912   4.702556   5.078269
    22  H    5.954451   4.204669   3.635705   5.335119   5.275349
    23  H    2.763949   2.820974   1.010912   2.900508   3.962151
    24  H    2.620408   3.271723   1.008976   2.266210   4.415480
    25  H    5.661012   4.750221   3.331282   5.303941   5.970934
    26  H    5.858443   3.916200   3.754151   3.606149   4.836709
    27  H    5.007091   4.072239   3.144400   3.043350   5.101191
    28  N    7.294845   7.465192   5.458517   6.498433   8.713556
    29  C    6.202770   6.051510   4.003327   5.639701   7.361947
    30  O    5.449858   5.077479   3.128853   4.564863   6.375073
    31  O    6.412187   6.172519   4.219618   6.121504   7.468188
    32  H    7.199424   7.102757   5.129774   7.047893   8.390853
    33  H    8.225739   8.449449   6.464060   7.429407   9.686331
    34  H    6.648903   7.201971   5.112986   6.006689   8.411822
    35  H    7.251410   7.005752   5.228267   6.121840   8.230602
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985309   0.000000
    18  Cu   4.801707   2.286930   0.000000
    19  Cl   6.367684   3.487779   2.261764   0.000000
    20  O    4.828502   3.119051   2.080173   3.100145   0.000000
    21  O    5.673086   3.200378   2.081660   3.169838   4.152587
    22  H    5.971045   3.333803   2.615365   3.080567   4.668504
    23  H    4.174093   2.988464   2.501512   4.670577   3.792699
    24  H    4.491619   3.581405   2.595021   4.801419   2.995193
    25  H    6.517937   4.105880   2.611056   3.508817   4.573339
    26  H    5.351974   3.484073   2.581107   2.826301   0.956424
    27  H    5.400099   3.967713   2.678085   3.752251   0.955789
    28  N    9.001588   7.165972   4.961819   5.507007   4.825889
    29  C    7.756327   5.610680   3.385013   4.168981   4.264449
    30  O    6.762541   4.689081   2.456951   3.535681   3.083523
    31  O    7.911746   5.648616   3.613307   4.328576   5.015847
    32  H    8.828663   6.568388   4.558290   5.088261   5.932921
    33  H    9.967238   8.141113   5.934913   6.301692   5.688128
    34  H    8.598256   7.066437   4.985020   5.898279   4.694788
    35  H    8.577659   6.633972   4.460152   4.775252   4.117130
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955720   0.000000
    23  H    2.468571   3.268808   0.000000
    24  H    3.468617   4.350313   1.612867   0.000000
    25  H    0.959654   1.537239   2.916672   3.724932   0.000000
    26  H    4.620661   4.991848   4.626097   3.936628   5.040779
    27  H    4.642625   5.267732   4.080693   2.944840   4.912529
    28  N    5.695576   6.399013   5.844191   4.848273   5.193937
    29  C    3.448082   4.151890   4.084669   3.699127   2.822273
    30  O    3.170910   3.932116   3.457861   2.841787   2.869343
    31  O    2.876016   3.475765   3.999685   4.126851   2.012464
    32  H    3.659992   4.151236   4.842236   4.992219   2.726892
    33  H    6.653284   7.322894   6.852876   5.828604   6.110280
    34  H    5.823466   6.619487   5.536966   4.364541   5.395496
    35  H    5.461658   6.100662   5.731894   4.727687   5.080827
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.533831   0.000000
    28  N    5.127243   4.190651   0.000000
    29  C    4.714623   4.047633   2.415129   0.000000
    30  O    3.596900   2.875653   2.616031   1.197041   0.000000
    31  O    5.473429   4.994422   3.641206   1.314868   2.180684
    32  H    6.356321   5.866469   3.895036   1.929000   3.005047
    33  H    5.906042   5.010627   1.015087   3.308368   3.614242
    34  H    5.135645   3.955272   1.016097   2.737872   2.717100
    35  H    4.286869   3.516182   1.015458   2.539849   2.393416
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957802   0.000000
    33  H    4.443719   4.540358   0.000000
    34  H    3.974511   4.317225   1.638931   0.000000
    35  H    3.808029   4.216573   1.641734   1.631589   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.32D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.804346   -1.656004   -0.372272
      2          6           0        4.086080   -0.443598    0.197226
      3          1           0        5.768910   -1.766982    0.107090
      4          1           0        4.987131   -1.524565   -1.431170
      5          1           0        4.226955   -2.562037   -0.229610
      6          1           0        4.662407    0.457696    0.019783
      7          6           0       -3.111073   -2.850416   -0.218290
      8          6           0       -2.515103   -1.563099    0.336137
      9          1           0       -3.245539   -2.793050   -1.293400
     10          1           0       -4.065660   -3.087647    0.239583
     11          1           0       -2.445170   -3.675199    0.004840
     12          6           0       -3.340267   -0.321026    0.044146
     13          7           0       -1.149185   -1.316709   -0.150476
     14          1           0       -2.466778   -1.623494    1.420101
     15          8           0       -4.642893   -0.390955    0.184529
     16          1           0       -4.948428   -1.261317    0.435004
     17          8           0       -2.832948    0.721177   -0.276711
     18         29           0       -0.560812    0.632500   -0.032622
     19         17           0       -0.088989    2.840312    0.103495
     20          8           0       -0.750130    0.507385    2.035137
     21          8           0       -0.194857    0.544865   -2.079987
     22          1           0       -0.473351    1.327589   -2.552410
     23          1           0       -1.090540   -1.551103   -1.132089
     24          1           0       -0.509462   -1.937669    0.321960
     25          1           0        0.731646    0.409747   -2.290396
     26          1           0       -0.742226    1.377574    2.431940
     27          1           0       -0.126306   -0.023930    2.527153
     28          7           0        3.940426   -0.568759    1.674858
     29          6           0        2.696529   -0.225668   -0.366674
     30          8           0        1.727076   -0.184531    0.334309
     31          8           0        2.584843   -0.066930   -1.667138
     32          1           0        3.409855   -0.084586   -2.153376
     33          1           0        4.844674   -0.514096    2.132842
     34          1           0        3.514922   -1.452544    1.940044
     35          1           0        3.352845    0.166878    2.055306
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5900880      0.2211068      0.1954500
 Leave Link  202 at Thu Mar  4 14:12:56 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.7425852237 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2632
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     160
 GePol: Fraction of low-weight points (<1% of avg)   =       6.08%
 GePol: Cavity surface area                          =    348.413 Ang**2
 GePol: Cavity volume                                =    365.336 Ang**3
 Leave Link  301 at Thu Mar  4 14:12:56 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  6.03D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   536   536   537   537   537 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 14:12:57 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 14:12:57 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001677   -0.000011   -0.000303 Ang=   0.20 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77544268619    
 Leave Link  401 at Thu Mar  4 14:13:08 2021, MaxMem=   805306368 cpu:        43.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20782272.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for   2617.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.00D-15 for   1467    983.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for   2617.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.70D-13 for   2026   1985.
 E= -2901.19993380926    
 DIIS: error= 3.27D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19993380926     IErMin= 1 ErrMin= 3.27D-04
 ErrMax= 3.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-04 BMatP= 3.70D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=8.80D-03              OVMax= 2.25D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  9.99D-01
 E= -2901.20006192825     Delta-E=       -0.000128118990 Rises=F Damp=F
 DIIS: error= 6.15D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20006192825     IErMin= 2 ErrMin= 6.15D-05
 ErrMax= 6.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 3.70D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D+00 0.112D+01
 Coeff:     -0.119D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.50D-05 MaxDP=2.97D-03 DE=-1.28D-04 OVMax= 6.16D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  9.99D-01  1.08D+00
 E= -2901.20006603577     Delta-E=       -0.000004107522 Rises=F Damp=F
 DIIS: error= 5.15D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20006603577     IErMin= 3 ErrMin= 5.15D-05
 ErrMax= 5.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-06 BMatP= 1.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.746D-01 0.564D+00 0.510D+00
 Coeff:     -0.746D-01 0.564D+00 0.510D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.62D-06 MaxDP=1.91D-04 DE=-4.11D-06 OVMax= 2.52D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.56D-06    CP:  9.99D-01  1.08D+00  9.48D-01
 E= -2901.20006689939     Delta-E=       -0.000000863621 Rises=F Damp=F
 DIIS: error= 1.80D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20006689939     IErMin= 4 ErrMin= 1.80D-05
 ErrMax= 1.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-07 BMatP= 7.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.641D-02 0.620D-02 0.220D+00 0.780D+00
 Coeff:     -0.641D-02 0.620D-02 0.220D+00 0.780D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=1.58D-04 DE=-8.64D-07 OVMax= 1.01D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  9.99D-01  1.08D+00  9.74D-01  9.55D-01
 E= -2901.20006701035     Delta-E=       -0.000000110962 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20006701035     IErMin= 5 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 6.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.277D-02-0.438D-01 0.693D-01 0.395D+00 0.576D+00
 Coeff:      0.277D-02-0.438D-01 0.693D-01 0.395D+00 0.576D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.71D-07 MaxDP=6.07D-05 DE=-1.11D-07 OVMax= 6.99D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.48D-07    CP:  9.99D-01  1.08D+00  9.98D-01  9.57D-01  9.91D-01
 E= -2901.20006704360     Delta-E=       -0.000000033251 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20006704360     IErMin= 6 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 1.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-02-0.202D-01-0.124D-01 0.140D-01 0.223D+00 0.793D+00
 Coeff:      0.232D-02-0.202D-01-0.124D-01 0.140D-01 0.223D+00 0.793D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.57D-07 MaxDP=5.83D-05 DE=-3.33D-08 OVMax= 8.86D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.88D-07    CP:  9.99D-01  1.08D+00  1.00D+00  1.00D+00  9.75D-01
                    CP:  1.41D+00
 E= -2901.20006706894     Delta-E=       -0.000000025342 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20006706894     IErMin= 7 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 2.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.555D-04 0.635D-02-0.228D-01-0.106D+00-0.964D-01 0.233D+00
 Coeff-Com:  0.985D+00
 Coeff:     -0.555D-04 0.635D-02-0.228D-01-0.106D+00-0.964D-01 0.233D+00
 Coeff:      0.985D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.82D-07 MaxDP=3.54D-05 DE=-2.53D-08 OVMax= 1.11D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  9.99D-01  1.08D+00  1.00D+00  1.00D+00  1.05D+00
                    CP:  1.84D+00  1.50D+00
 E= -2901.20006709607     Delta-E=       -0.000000027121 Rises=F Damp=F
 DIIS: error= 9.06D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20006709607     IErMin= 8 ErrMin= 9.06D-06
 ErrMax= 9.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-02 0.197D-01 0.568D-02-0.274D-01-0.216D+00-0.617D+00
 Coeff-Com:  0.178D+00 0.166D+01
 Coeff:     -0.207D-02 0.197D-01 0.568D-02-0.274D-01-0.216D+00-0.617D+00
 Coeff:      0.178D+00 0.166D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.32D-07 MaxDP=7.10D-05 DE=-2.71D-08 OVMax= 2.20D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.83D-07    CP:  9.99D-01  1.08D+00  1.01D+00  1.01D+00  1.15D+00
                    CP:  2.53D+00  2.45D+00  2.93D+00
 E= -2901.20006714048     Delta-E=       -0.000000044419 Rises=F Damp=F
 DIIS: error= 6.98D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20006714048     IErMin= 9 ErrMin= 6.98D-06
 ErrMax= 6.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-09 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-03-0.562D-02 0.266D-01 0.134D+00 0.835D-01-0.384D+00
 Coeff-Com: -0.126D+01 0.232D+00 0.218D+01
 Coeff:     -0.216D-03-0.562D-02 0.266D-01 0.134D+00 0.835D-01-0.384D+00
 Coeff:     -0.126D+01 0.232D+00 0.218D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.37D-04 DE=-4.44D-08 OVMax= 4.13D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.00D-07    CP:  9.99D-01  1.08D+00  1.01D+00  1.01D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00
 E= -2901.20006719096     Delta-E=       -0.000000050479 Rises=F Damp=F
 DIIS: error= 3.00D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20006719096     IErMin=10 ErrMin= 3.00D-06
 ErrMax= 3.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 6.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.786D-03-0.116D-01 0.105D-01 0.774D-01 0.139D+00 0.643D-01
 Coeff-Com: -0.694D+00-0.624D+00 0.112D+01 0.924D+00
 Coeff:      0.786D-03-0.116D-01 0.105D-01 0.774D-01 0.139D+00 0.643D-01
 Coeff:     -0.694D+00-0.624D+00 0.112D+01 0.924D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.02D-07 MaxDP=6.75D-05 DE=-5.05D-08 OVMax= 1.94D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  9.99D-01  1.08D+00  1.01D+00  1.01D+00  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
 E= -2901.20006719999     Delta-E=       -0.000000009027 Rises=F Damp=F
 DIIS: error= 1.63D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20006719999     IErMin=11 ErrMin= 1.63D-06
 ErrMax= 1.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-10 BMatP= 2.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-03-0.223D-02-0.862D-03 0.245D-02 0.231D-01 0.628D-01
 Coeff-Com: -0.670D-03-0.188D+00-0.922D-02 0.223D+00 0.889D+00
 Coeff:      0.223D-03-0.223D-02-0.862D-03 0.245D-02 0.231D-01 0.628D-01
 Coeff:     -0.670D-03-0.188D+00-0.922D-02 0.223D+00 0.889D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.30D-08 MaxDP=1.21D-05 DE=-9.03D-09 OVMax= 2.37D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.75D-08    CP:  9.99D-01  1.08D+00  1.01D+00  1.01D+00  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.23D+00
 E= -2901.20006720073     Delta-E=       -0.000000000741 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20006720073     IErMin=12 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 3.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-03 0.303D-02-0.312D-02-0.196D-01-0.375D-01-0.869D-02
 Coeff-Com:  0.183D+00 0.153D+00-0.300D+00-0.230D+00 0.673D-01 0.119D+01
 Coeff:     -0.200D-03 0.303D-02-0.312D-02-0.196D-01-0.375D-01-0.869D-02
 Coeff:      0.183D+00 0.153D+00-0.300D+00-0.230D+00 0.673D-01 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.75D-08 MaxDP=6.40D-06 DE=-7.41D-10 OVMax= 1.60D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.73D-08    CP:  9.99D-01  1.08D+00  1.01D+00  1.01D+00  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.37D+00  1.81D+00
 E= -2901.20006720135     Delta-E=       -0.000000000619 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20006720135     IErMin=13 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 2.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-03 0.233D-02 0.319D-03-0.352D-02-0.253D-01-0.549D-01
 Coeff-Com:  0.159D-01 0.185D+00-0.247D-01-0.216D+00-0.769D+00 0.999D-01
 Coeff-Com:  0.179D+01
 Coeff:     -0.224D-03 0.233D-02 0.319D-03-0.352D-02-0.253D-01-0.549D-01
 Coeff:      0.159D-01 0.185D+00-0.247D-01-0.216D+00-0.769D+00 0.999D-01
 Coeff:      0.179D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.43D-08 MaxDP=9.67D-06 DE=-6.19D-10 OVMax= 3.02D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.55D-08    CP:  9.99D-01  1.08D+00  1.02D+00  1.01D+00  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.56D+00  3.00D+00  2.91D+00
 E= -2901.20006720231     Delta-E=       -0.000000000958 Rises=F Damp=F
 DIIS: error= 8.90D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20006720231     IErMin=14 ErrMin= 8.90D-07
 ErrMax= 8.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.781D-04-0.189D-02 0.375D-02 0.190D-01 0.257D-01-0.250D-01
 Coeff-Com: -0.193D+00-0.551D-01 0.319D+00 0.122D+00-0.568D+00-0.129D+01
 Coeff-Com:  0.116D+01 0.148D+01
 Coeff:      0.781D-04-0.189D-02 0.375D-02 0.190D-01 0.257D-01-0.250D-01
 Coeff:     -0.193D+00-0.551D-01 0.319D+00 0.122D+00-0.568D+00-0.129D+01
 Coeff:      0.116D+01 0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.33D-05 DE=-9.58D-10 OVMax= 4.37D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.78D-08    CP:  9.99D-01  1.08D+00  1.02D+00  1.01D+00  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  2.92D+00
 E= -2901.20006720307     Delta-E=       -0.000000000759 Rises=F Damp=F
 DIIS: error= 3.93D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20006720307     IErMin=15 ErrMin= 3.93D-07
 ErrMax= 3.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-11 BMatP= 1.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-03-0.232D-02 0.212D-02 0.127D-01 0.285D-01 0.143D-01
 Coeff-Com: -0.120D+00-0.128D+00 0.197D+00 0.181D+00 0.732D-01-0.784D+00
 Coeff-Com: -0.263D+00 0.836D+00 0.952D+00
 Coeff:      0.161D-03-0.232D-02 0.212D-02 0.127D-01 0.285D-01 0.143D-01
 Coeff:     -0.120D+00-0.128D+00 0.197D+00 0.181D+00 0.732D-01-0.784D+00
 Coeff:     -0.263D+00 0.836D+00 0.952D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.67D-08 MaxDP=7.59D-06 DE=-7.59D-10 OVMax= 2.53D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.55D-08    CP:  9.99D-01  1.08D+00  1.02D+00  1.00D+00  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.85D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
 E= -2901.20006720322     Delta-E=       -0.000000000149 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20006720322     IErMin=16 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-12 BMatP= 4.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.440D-05 0.144D-03-0.595D-03-0.302D-02-0.218D-02 0.876D-02
 Coeff-Com:  0.314D-01-0.438D-02-0.521D-01-0.705D-02 0.150D+00 0.224D+00
 Coeff-Com: -0.315D+00-0.279D+00 0.122D+00 0.113D+01
 Coeff:      0.440D-05 0.144D-03-0.595D-03-0.302D-02-0.218D-02 0.876D-02
 Coeff:      0.314D-01-0.438D-02-0.521D-01-0.705D-02 0.150D+00 0.224D+00
 Coeff:     -0.315D+00-0.279D+00 0.122D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.19D-08 MaxDP=2.18D-06 DE=-1.49D-10 OVMax= 7.07D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.40D-09    CP:  9.99D-01  1.08D+00  1.02D+00  1.00D+00  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.30D+00
 E= -2901.20006720332     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 9.49D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20006720332     IErMin=17 ErrMin= 9.49D-08
 ErrMax= 9.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 5.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-04 0.365D-03-0.538D-03-0.292D-02-0.458D-02 0.167D-02
 Coeff-Com:  0.285D-01 0.150D-01-0.470D-01-0.269D-01 0.524D-01 0.195D+00
 Coeff-Com: -0.968D-01-0.225D+00-0.701D-01 0.468D+00 0.713D+00
 Coeff:     -0.192D-04 0.365D-03-0.538D-03-0.292D-02-0.458D-02 0.167D-02
 Coeff:      0.285D-01 0.150D-01-0.470D-01-0.269D-01 0.524D-01 0.195D+00
 Coeff:     -0.968D-01-0.225D+00-0.701D-01 0.468D+00 0.713D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.25D-09 MaxDP=4.17D-07 DE=-1.06D-10 OVMax= 9.65D-07

 Error on total polarization charges =  0.01187
 SCF Done:  E(UBHandHLYP) =  -2901.20006720     A.U. after   17 cycles
            NFock= 17  Conv=0.43D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896921234166D+03 PE=-1.072040352799D+04 EE= 2.989539641398D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 14:32:36 2021, MaxMem=   805306368 cpu:      4670.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 Leave Link  701 at Thu Mar  4 14:32:44 2021, MaxMem=   805306368 cpu:        33.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 14:32:44 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 14:35:01 2021, MaxMem=   805306368 cpu:       546.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.24185537D+00-6.39493447D+00 2.33950213D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000048241    0.000045853    0.000003665
      2        6           0.000058021    0.000086448   -0.000110699
      3        1          -0.000011807   -0.000027093    0.000103088
      4        1           0.000076891   -0.000077627   -0.000014175
      5        1           0.000020466   -0.000005920   -0.000021897
      6        1          -0.000011479   -0.000002284   -0.000027608
      7        6           0.000006544   -0.000020981    0.000018705
      8        6          -0.000054745   -0.000066352   -0.000032957
      9        1          -0.000009859   -0.000004256   -0.000023025
     10        1           0.000004020    0.000001277   -0.000001062
     11        1          -0.000016241   -0.000005952   -0.000006506
     12        6           0.000262326    0.000274764   -0.000264220
     13        7          -0.000109990    0.000167643    0.000056333
     14        1          -0.000009123    0.000021742    0.000003128
     15        8          -0.000113871   -0.000170565    0.000059424
     16        1          -0.000027256    0.000024106    0.000020394
     17        8           0.000314379   -0.000121106    0.000046194
     18       29          -0.000033103    0.000135057    0.000000803
     19       17          -0.000063960   -0.000080719    0.000027609
     20        8          -0.000034895   -0.000140662    0.000000637
     21        8          -0.000010939   -0.000069801    0.000101035
     22        1          -0.000034953    0.000053728   -0.000051590
     23        1          -0.000031365   -0.000027280   -0.000017170
     24        1          -0.000002932    0.000016418   -0.000050337
     25        1           0.000074727   -0.000094434   -0.000130668
     26        1          -0.000031188    0.000044337    0.000043312
     27        1          -0.000035686    0.000068006    0.000106409
     28        7           0.000033945    0.000102255    0.000209770
     29        6          -0.000356193   -0.000224990   -0.000356280
     30        8           0.000307441    0.000086471    0.000206721
     31        8          -0.000085585    0.000138742    0.000232280
     32        1          -0.000015892   -0.000010522   -0.000005110
     33        1           0.000030776    0.000030195   -0.000087224
     34        1          -0.000026609   -0.000113687   -0.000059366
     35        1          -0.000013621   -0.000032814    0.000020388
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000356280 RMS     0.000108254
 Leave Link  716 at Thu Mar  4 14:35:01 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000644363 RMS     0.000127741
 Search for a local minimum.
 Step number   9 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12774D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9
 DE= -3.03D-06 DEPred=-7.60D-06 R= 3.99D-01
 Trust test= 3.99D-01 RLast= 2.50D-02 DXMaxT set to 1.05D-01
 ITU=  0  1 -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00099   0.00352   0.00462   0.00490   0.00515
     Eigenvalues ---    0.00532   0.00732   0.00949   0.01143   0.01437
     Eigenvalues ---    0.01521   0.01651   0.01778   0.02163   0.02267
     Eigenvalues ---    0.02740   0.02791   0.02828   0.03901   0.04056
     Eigenvalues ---    0.04096   0.04367   0.04681   0.04790   0.05401
     Eigenvalues ---    0.05494   0.05527   0.05570   0.05664   0.05780
     Eigenvalues ---    0.05809   0.06063   0.06289   0.06633   0.07962
     Eigenvalues ---    0.09999   0.10784   0.11673   0.11880   0.12096
     Eigenvalues ---    0.13036   0.13096   0.13395   0.14465   0.15223
     Eigenvalues ---    0.15827   0.15968   0.15973   0.15996   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16003   0.16007   0.16020
     Eigenvalues ---    0.16035   0.16336   0.16963   0.17312   0.17760
     Eigenvalues ---    0.18192   0.19783   0.20193   0.24141   0.24539
     Eigenvalues ---    0.25025   0.25344   0.25661   0.29913   0.30132
     Eigenvalues ---    0.30498   0.31371   0.33964   0.34558   0.35197
     Eigenvalues ---    0.35395   0.35407   0.35488   0.35544   0.35597
     Eigenvalues ---    0.35710   0.35734   0.45032   0.45190   0.45516
     Eigenvalues ---    0.45815   0.46111   0.48900   0.54663   0.56201
     Eigenvalues ---    0.56233   0.56385   0.56450   0.57476   0.64583
     Eigenvalues ---    0.66284   0.73072   1.03568   1.05530
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-4.13114362D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.05D-05 SmlDif=  1.00D-05
 RMS Error=  0.2418572413D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.78585    0.25564   -0.02183    0.00796   -0.02762
 Iteration  1 RMS(Cart)=  0.00746393 RMS(Int)=  0.00002486
 Iteration  2 RMS(Cart)=  0.00003520 RMS(Int)=  0.00000171
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000171
 ITry= 1 IFail=0 DXMaxC= 3.79D-02 DCOld= 1.00D+10 DXMaxT= 1.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87224  -0.00008   0.00007  -0.00052  -0.00045   2.87178
    R2        2.04622   0.00005   0.00000   0.00021   0.00020   2.04643
    R3        2.04576   0.00001  -0.00001   0.00000   0.00000   2.04575
    R4        2.04809   0.00001   0.00000   0.00004   0.00003   2.04813
    R5        2.04926   0.00001   0.00002   0.00002   0.00004   2.04930
    R6        2.81580   0.00007  -0.00005   0.00026   0.00021   2.81601
    R7        2.86362  -0.00010   0.00009  -0.00027  -0.00018   2.86344
    R8        2.87819  -0.00004  -0.00004   0.00015   0.00011   2.87830
    R9        2.05036   0.00001  -0.00001   0.00003   0.00003   2.05039
   R10        2.05030   0.00001   0.00000   0.00003   0.00003   2.05033
   R11        2.04709   0.00000  -0.00001   0.00002   0.00001   2.04710
   R12        2.87145   0.00027   0.00008  -0.00008   0.00000   2.87145
   R13        2.77940   0.00028   0.00010  -0.00012  -0.00002   2.77938
   R14        2.05361   0.00001   0.00000  -0.00003  -0.00002   2.05358
   R15        2.47938  -0.00014  -0.00002   0.00002   0.00001   2.47939
   R16        2.27279  -0.00004   0.00000  -0.00001  -0.00001   2.27278
   R17        3.85406   0.00013   0.00005   0.00064   0.00069   3.85475
   R18        1.91035   0.00001  -0.00001   0.00003   0.00002   1.91037
   R19        1.90669  -0.00001   0.00000  -0.00003  -0.00002   1.90667
   R20        1.80626   0.00002   0.00000   0.00003   0.00003   1.80629
   R21        4.27411   0.00009  -0.00004  -0.00026  -0.00029   4.27382
   R22        3.93096   0.00013   0.00000   0.00113   0.00114   3.93209
   R23        3.93377   0.00004   0.00009   0.00134   0.00142   3.93519
   R24        1.80738  -0.00002  -0.00001  -0.00006  -0.00008   1.80730
   R25        1.80618   0.00011   0.00002   0.00006   0.00008   1.80626
   R26        1.80605  -0.00003   0.00002  -0.00018  -0.00016   1.80589
   R27        1.81348  -0.00002   0.00001   0.00008   0.00009   1.81358
   R28        3.80300   0.00006  -0.00076  -0.00128  -0.00204   3.80097
   R29        1.91824  -0.00007  -0.00001  -0.00007  -0.00009   1.91815
   R30        1.92014  -0.00013   0.00003  -0.00024  -0.00022   1.91993
   R31        1.91894   0.00002   0.00003  -0.00006  -0.00003   1.91891
   R32        2.26208   0.00037  -0.00006   0.00031   0.00026   2.26234
   R33        2.48474  -0.00018   0.00011  -0.00032  -0.00021   2.48453
   R34        1.80998   0.00002  -0.00003   0.00006   0.00003   1.81001
    A1        1.91435  -0.00008  -0.00005  -0.00045  -0.00050   1.91385
    A2        1.92777  -0.00012   0.00014  -0.00041  -0.00026   1.92750
    A3        1.94524   0.00002   0.00007  -0.00021  -0.00014   1.94511
    A4        1.87031   0.00011  -0.00013   0.00101   0.00088   1.87119
    A5        1.90775   0.00003  -0.00002   0.00046   0.00043   1.90818
    A6        1.89674   0.00004  -0.00002  -0.00034  -0.00036   1.89638
    A7        1.92891  -0.00001   0.00009  -0.00082  -0.00073   1.92819
    A8        1.92917   0.00000  -0.00006  -0.00024  -0.00030   1.92887
    A9        1.99174  -0.00002  -0.00013   0.00226   0.00213   1.99386
   A10        1.85879  -0.00001   0.00003  -0.00044  -0.00041   1.85838
   A11        1.88275   0.00001   0.00018  -0.00095  -0.00078   1.88197
   A12        1.86655   0.00002  -0.00010   0.00004  -0.00006   1.86649
   A13        1.94390   0.00000   0.00001  -0.00003  -0.00002   1.94387
   A14        1.95569  -0.00001  -0.00003   0.00010   0.00007   1.95575
   A15        1.90500  -0.00002   0.00000  -0.00009  -0.00009   1.90490
   A16        1.89725   0.00001   0.00001   0.00001   0.00001   1.89727
   A17        1.89709   0.00001   0.00002  -0.00003  -0.00002   1.89708
   A18        1.86235   0.00001   0.00000   0.00005   0.00005   1.86240
   A19        1.99155  -0.00037  -0.00018  -0.00008  -0.00026   1.99128
   A20        1.96552  -0.00023  -0.00011  -0.00004  -0.00015   1.96536
   A21        1.91083   0.00013  -0.00012  -0.00012  -0.00024   1.91059
   A22        1.87949   0.00064   0.00039   0.00053   0.00092   1.88041
   A23        1.83511  -0.00003   0.00004  -0.00003   0.00001   1.83512
   A24        1.87342  -0.00012   0.00000  -0.00026  -0.00026   1.87316
   A25        2.06579  -0.00010  -0.00002  -0.00017  -0.00019   2.06560
   A26        2.13002   0.00043   0.00016   0.00018   0.00034   2.13036
   A27        2.08693  -0.00033  -0.00012  -0.00008  -0.00019   2.08673
   A28        1.99205   0.00061   0.00021   0.00092   0.00113   1.99318
   A29        1.91378  -0.00014   0.00000  -0.00005  -0.00005   1.91373
   A30        1.90796  -0.00017  -0.00010  -0.00023  -0.00033   1.90762
   A31        1.83483  -0.00013   0.00013  -0.00108  -0.00095   1.83388
   A32        1.95867  -0.00027  -0.00021   0.00054   0.00033   1.95900
   A33        1.84958   0.00006  -0.00002  -0.00023  -0.00025   1.84932
   A34        1.97570  -0.00006   0.00000  -0.00018  -0.00018   1.97552
   A35        1.54449   0.00015  -0.00023   0.00093   0.00071   1.54520
   A36        1.52443  -0.00008  -0.00004  -0.00138  -0.00142   1.52301
   A37        1.58867  -0.00008   0.00012   0.00011   0.00023   1.58890
   A38        1.63445   0.00001   0.00009   0.00041   0.00050   1.63495
   A39        1.93578   0.00005   0.00004   0.00229   0.00232   1.93810
   A40        2.07800   0.00007   0.00010   0.00347   0.00356   2.08156
   A41        1.86169  -0.00005   0.00007  -0.00042  -0.00037   1.86132
   A42        1.98282   0.00017  -0.00009   0.00171   0.00162   1.98443
   A43        1.97284  -0.00017  -0.00018   0.00179   0.00160   1.97444
   A44        1.86321   0.00002   0.00015   0.00033   0.00047   1.86368
   A45        2.59537  -0.00037  -0.00020  -0.00196  -0.00216   2.59322
   A46        1.93458  -0.00009   0.00014  -0.00126  -0.00112   1.93346
   A47        1.95282  -0.00002   0.00001   0.00010   0.00011   1.95293
   A48        1.94684   0.00002  -0.00002   0.00047   0.00045   1.94729
   A49        1.87772   0.00004  -0.00013   0.00075   0.00062   1.87834
   A50        1.88326   0.00003   0.00003  -0.00025  -0.00023   1.88303
   A51        1.86504   0.00001  -0.00003   0.00024   0.00021   1.86524
   A52        2.12900  -0.00003   0.00004  -0.00068  -0.00064   2.12836
   A53        2.05251   0.00006   0.00005   0.00044   0.00049   2.05299
   A54        2.10162  -0.00003  -0.00009   0.00027   0.00018   2.10180
   A55        1.99667  -0.00015  -0.00017   0.00082   0.00065   1.99732
   A56        2.26573   0.00008   0.00005  -0.00030  -0.00025   2.26548
   A57        2.01165   0.00007   0.00017  -0.00045  -0.00028   2.01137
   A58        3.15888  -0.00007   0.00005  -0.00097  -0.00092   3.15796
   A59        3.22312  -0.00007   0.00021   0.00052   0.00073   3.22385
   A60        3.06079   0.00007   0.00063   0.00073   0.00136   3.06215
   A61        3.03602  -0.00012  -0.00014  -0.00199  -0.00213   3.03390
    D1        1.05640   0.00001  -0.00195  -0.00185  -0.00380   1.05260
    D2       -0.99692   0.00002  -0.00200  -0.00065  -0.00266  -0.99958
    D3       -3.10138   0.00001  -0.00174  -0.00210  -0.00384  -3.10523
    D4       -1.00128  -0.00001  -0.00184  -0.00257  -0.00441  -1.00569
    D5       -3.05460   0.00000  -0.00190  -0.00137  -0.00327  -3.05787
    D6        1.12412  -0.00001  -0.00164  -0.00282  -0.00445   1.11966
    D7       -3.11163   0.00001  -0.00197  -0.00172  -0.00368  -3.11532
    D8        1.11823   0.00002  -0.00202  -0.00052  -0.00254   1.11569
    D9       -0.98623   0.00001  -0.00176  -0.00197  -0.00373  -0.98996
   D10        1.17952  -0.00002  -0.00037  -0.00953  -0.00989   1.16963
   D11       -0.91644  -0.00001  -0.00030  -0.00969  -0.00999  -0.92644
   D12       -3.00468  -0.00003  -0.00025  -0.01038  -0.01064  -3.01532
   D13       -0.91640  -0.00001  -0.00046  -0.00814  -0.00860  -0.92500
   D14       -3.01236   0.00000  -0.00040  -0.00830  -0.00870  -3.02106
   D15        1.18259  -0.00001  -0.00035  -0.00899  -0.00935   1.17324
   D16       -2.92603  -0.00003  -0.00063  -0.00685  -0.00749  -2.93352
   D17        1.26118  -0.00002  -0.00057  -0.00701  -0.00758   1.25360
   D18       -0.82705  -0.00004  -0.00052  -0.00771  -0.00823  -0.83528
   D19        2.13369  -0.00005   0.00150  -0.01127  -0.00978   2.12391
   D20       -1.01980   0.00001   0.00099  -0.00845  -0.00745  -1.02725
   D21       -1.99887  -0.00006   0.00166  -0.01151  -0.00985  -2.00872
   D22        1.13083  -0.00001   0.00116  -0.00868  -0.00752   1.12330
   D23       -0.00536  -0.00005   0.00173  -0.01246  -0.01073  -0.01609
   D24        3.12434   0.00000   0.00123  -0.00963  -0.00840   3.11593
   D25        1.01314   0.00019   0.00019   0.00043   0.00062   1.01376
   D26       -1.13641  -0.00020  -0.00011  -0.00019  -0.00030  -1.13670
   D27        3.06408   0.00002   0.00004   0.00025   0.00029   3.06437
   D28       -1.11641   0.00019   0.00019   0.00037   0.00057  -1.11585
   D29        3.01722  -0.00020  -0.00010  -0.00025  -0.00035   3.01688
   D30        0.93453   0.00001   0.00005   0.00019   0.00024   0.93477
   D31        3.10788   0.00019   0.00021   0.00031   0.00052   3.10840
   D32        0.95833  -0.00020  -0.00008  -0.00031  -0.00039   0.95794
   D33       -1.12437   0.00001   0.00007   0.00013   0.00020  -1.12417
   D34        0.74835   0.00009   0.00014   0.00181   0.00195   0.75030
   D35       -2.42545  -0.00001   0.00102  -0.00073   0.00029  -2.42516
   D36        2.94389   0.00002   0.00018   0.00211   0.00228   2.94617
   D37       -0.22991  -0.00008   0.00105  -0.00043   0.00062  -0.22928
   D38       -1.34564   0.00016   0.00037   0.00203   0.00239  -1.34324
   D39        1.76375   0.00005   0.00125  -0.00051   0.00073   1.76448
   D40        2.76858   0.00009   0.00096  -0.00036   0.00060   2.76918
   D41        0.71565  -0.00004   0.00066   0.00046   0.00111   0.71676
   D42       -1.30498   0.00006   0.00074   0.00089   0.00163  -1.30334
   D43        0.55769   0.00024   0.00097  -0.00062   0.00035   0.55804
   D44       -1.49524   0.00011   0.00068   0.00019   0.00087  -1.49437
   D45        2.76732   0.00021   0.00076   0.00062   0.00139   2.76871
   D46       -1.41029   0.00003   0.00074  -0.00071   0.00003  -1.41026
   D47        2.81996  -0.00010   0.00045   0.00010   0.00055   2.82051
   D48        0.79934   0.00000   0.00053   0.00054   0.00107   0.80040
   D49       -0.03842  -0.00002   0.00041  -0.00153  -0.00112  -0.03954
   D50        3.13456   0.00006  -0.00046   0.00094   0.00049   3.13505
   D51        1.10133   0.00005   0.00015   0.00257   0.00272   1.10404
   D52       -2.15210  -0.00006   0.00004   0.00060   0.00064  -2.15146
   D53       -3.08414   0.00015   0.00035   0.00231   0.00267  -3.08147
   D54       -0.05437   0.00004   0.00025   0.00034   0.00059  -0.05379
   D55       -1.08167   0.00001   0.00030   0.00168   0.00198  -1.07969
   D56        1.94810  -0.00010   0.00019  -0.00029  -0.00010   1.94800
   D57       -2.89391  -0.00004  -0.00023  -0.00102  -0.00125  -2.89516
   D58        1.21976  -0.00008  -0.00044  -0.00547  -0.00592   1.21384
   D59        0.16559   0.00004   0.00039  -0.00020   0.00019   0.16578
   D60       -2.00392   0.00000   0.00018  -0.00466  -0.00448  -2.00841
   D61       -0.48031   0.00000  -0.00038  -0.00499  -0.00538  -0.48569
   D62        1.65516  -0.00003  -0.00032  -0.00184  -0.00216   1.65300
   D63       -2.63858   0.00003  -0.00061  -0.00873  -0.00934  -2.64792
   D64       -0.50311  -0.00001  -0.00055  -0.00558  -0.00613  -0.50923
   D65        2.42246   0.00002  -0.00010  -0.00382  -0.00392   2.41854
   D66       -1.73407   0.00005  -0.00011  -0.00067  -0.00078  -1.73485
   D67       -0.63834  -0.00005  -0.00073  -0.00455  -0.00528  -0.64361
   D68        1.48832  -0.00002  -0.00074  -0.00140  -0.00214   1.48619
   D69        0.21435  -0.00013  -0.00022  -0.00464  -0.00486   0.20949
   D70        2.40689  -0.00001  -0.00035  -0.00101  -0.00135   2.40554
   D71       -0.09651  -0.00011   0.00054   0.00456   0.00510  -0.09141
   D72       -3.08445  -0.00005   0.00015   0.00393   0.00408  -3.08037
   D73       -3.03331  -0.00002   0.00014  -0.00144  -0.00131  -3.03462
   D74       -0.02207  -0.00006   0.00046  -0.00091  -0.00045  -0.02252
   D75        0.09658   0.00003  -0.00035   0.00133   0.00098   0.09756
   D76        3.10782  -0.00001  -0.00003   0.00186   0.00183   3.10965
         Item               Value     Threshold  Converged?
 Maximum Force            0.000644     0.000450     NO 
 RMS     Force            0.000128     0.000300     YES
 Maximum Displacement     0.037858     0.001800     NO 
 RMS     Displacement     0.007464     0.001200     NO 
 Predicted change in Energy=-4.996739D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 14:35:01 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.820027    1.641667   -0.384501
      2          6           0       -4.097428    0.434967    0.190965
      3          1           0       -5.786895    1.748384    0.091418
      4          1           0       -4.997602    1.506237   -1.443781
      5          1           0       -4.247866    2.551121   -0.242396
      6          1           0       -4.670652   -0.469011    0.017029
      7          6           0        3.088626    2.874135   -0.252797
      8          6           0        2.499100    1.591513    0.319276
      9          1           0        3.223659    2.802584   -1.327000
     10          1           0        4.041858    3.122656    0.201936
     11          1           0        2.418331    3.698421   -0.041250
     12          6           0        3.331400    0.350127    0.045167
     13          7           0        1.134458    1.331809   -0.163952
     14          1           0        2.450012    1.666991    1.402249
     15          8           0        4.633294    0.428916    0.187661
     16          1           0        4.933470    1.304371    0.426656
     17          8           0        2.830532   -0.699351   -0.261788
     18         29           0        0.553095   -0.618086   -0.019366
     19         17           0        0.086004   -2.824771    0.145681
     20          8           0        0.735423   -0.463469    2.047629
     21          8           0        0.189570   -0.557605   -2.068912
     22          1           0        0.473991   -1.343187   -2.532810
     23          1           0        1.075068    1.551511   -1.148922
     24          1           0        0.492120    1.957189    0.298985
     25          1           0       -0.736899   -0.429087   -2.283781
     26          1           0        0.728651   -1.327048    2.458548
     27          1           0        0.112539    0.075419    2.532632
     28          7           0       -3.954741    0.567252    1.668378
     29          6           0       -2.706452    0.217288   -0.369253
     30          8           0       -1.737385    0.192251    0.333253
     31          8           0       -2.592386    0.043060   -1.667413
     32          1           0       -3.417072    0.050040   -2.154506
     33          1           0       -4.860859    0.519780    2.123356
     34          1           0       -3.525104    1.449973    1.929983
     35          1           0       -3.372715   -0.169707    2.054716
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519683   0.000000
     3  H    1.082922   2.142259   0.000000
     4  H    1.082566   2.151820   1.743116   0.000000
     5  H    1.083821   2.165304   1.767605   1.759890   0.000000
     6  H    2.153717   1.084442   2.483621   2.478400   3.060595
     7  C    8.005193   7.601700   8.953249   8.287139   7.343607
     8  C    7.353056   6.698375   8.290611   7.701700   6.837972
     9  H    8.181499   7.842713   9.182229   8.323659   7.554025
    10  H    9.003901   8.571567   9.924979   9.329150   8.321274
    11  H    7.532721   7.291033   8.434807   7.859314   6.767196
    12  C    8.264287   7.430742   9.224996   8.539662   7.897616
    13  N    5.966620   5.320049   6.938579   6.266622   5.519265
    14  H    7.486426   6.771562   8.340955   7.974502   6.953280
    15  O    9.547953   8.730724  10.503836   9.827328   9.141318
    16  H    9.792979   9.075710  10.734791  10.107694   9.289722
    17  O    8.001654   7.034791   8.965277   8.218358   7.789073
    18  Cu   5.840398   4.772894   6.768155   6.111624   5.756982
    19  Cl   6.655772   5.303682   7.443631   6.864916   6.916159
    20  O    6.419492   5.254601   7.159587   6.995517   6.258205
    21  O    5.724518   4.946776   6.760380   5.617561   5.717620
    22  H    6.446023   5.610584   7.459429   6.264466   6.535103
    23  H    5.945133   5.458633   6.975939   6.079992   5.491323
    24  H    5.365223   4.836608   6.285914   5.777339   4.807631
    25  H    4.956534   4.261938   5.990443   4.754437   5.037439
    26  H    6.905362   5.615840   7.583793   7.486364   6.863018
    27  H    5.940791   4.830786   6.600125   6.631187   5.730882
    28  N    2.473338   1.490171   2.690476   3.413911   2.769966
    29  C    2.548781   1.515269   3.470677   2.839959   2.799790
    30  O    3.481186   2.376754   4.344947   3.938709   3.492585
    31  O    3.027175   2.423285   4.025730   2.824175   3.325907
    32  H    2.763056   2.472304   3.680300   2.263563   3.256039
    33  H    2.747662   2.079461   2.548683   3.703548   3.177875
    34  H    2.659024   2.093317   2.930028   3.681535   2.540500
    35  H    3.365348   2.089116   3.655390   4.205773   3.666813
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.453155   0.000000
     8  C    7.466086   1.523132   0.000000
     9  H    8.650427   1.085018   2.168387   0.000000
    10  H    9.425608   1.084986   2.176757   1.763389   0.000000
    11  H    8.223415   1.083280   2.139057   1.761882   1.739679
    12  C    8.043917   2.553104   1.519506   2.812294   2.866400
    13  N    6.080708   2.491071   1.470782   2.807244   3.434236
    14  H    7.562089   2.145741   1.086709   3.055634   2.468539
    15  O    9.348732   2.925593   2.433873   3.148899   2.757941
    16  H    9.775062   2.515803   2.453597   2.871132   2.037555
    17  O    7.509897   3.582806   2.386533   3.681410   4.036099
    18  Cu   5.226000   4.321923   2.963771   4.532417   5.119921
    19  Cl   5.309608   6.453841   5.035546   6.609145   7.143097
    20  O    5.774860   4.687124   3.212586   5.314748   5.215303
    21  O    5.289684   4.845579   3.956775   4.587701   5.791476
    22  H    5.808030   5.460823   4.565952   5.118796   6.336582
    23  H    6.201229   2.570369   2.045745   2.492658   3.618724
    24  H    5.711406   2.808398   2.040122   3.289350   3.737428
    25  H    4.557383   5.447093   4.618486   5.200495   6.452146
    26  H    5.987463   5.529089   4.028520   6.132643   5.989116
    27  H    5.431720   4.944545   3.590704   5.658026   5.491570
    28  N    2.076855   7.656478   6.672424   8.093110   8.522097
    29  C    2.116199   6.376154   5.427738   6.539668   7.369336
    30  O    3.023462   5.552148   4.461606   5.846558   6.481062
    31  O    2.723738   6.503078   5.680481   6.446490   7.549276
    32  H    2.560554   7.342760   6.595212   7.236061   8.404131
    33  H    2.334631   8.624582   7.653254   9.081607   9.472338
    34  H    2.941798   7.108741   6.237423   7.614677   7.939958
    35  H    2.434418   7.505900   6.371174   7.986406   8.321559
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471633   0.000000
    13  N    2.695224   2.415363   0.000000
    14  H    2.492268   2.086299   2.072682   0.000000
    15  O    3.955770   1.312037   3.630523   2.788328   0.000000
    16  H    3.503760   1.903351   3.844744   2.692738   0.955848
    17  O    4.422550   1.202703   2.647990   2.917771   2.173693
    18  Cu   4.702320   2.942886   2.039848   3.292546   4.217475
    19  Cl   6.930132   4.541219   4.297940   5.229094   5.591608
    20  O    4.951457   3.378001   2.876342   2.809838   4.410128
    21  O    5.214647   3.894149   2.844569   4.701848   5.080553
    22  H    5.950306   4.204529   3.633636   5.333902   5.276467
    23  H    2.764149   2.821384   1.010922   2.900393   3.963287
    24  H    2.618766   3.272396   1.008964   2.265997   4.415578
    25  H    5.658687   4.752076   3.331128   5.304409   5.973538
    26  H    5.861685   3.925764   3.756555   3.611527   4.846295
    27  H    5.006764   4.077255   3.145536   3.045430   5.105005
    28  N    7.303635   7.467918   5.462777   6.503930   8.715848
    29  C    6.203973   6.053515   4.004610   5.641718   7.363886
    30  O    5.450087   5.079419   3.129423   4.566388   6.376735
    31  O    6.411969   6.174014   4.220265   6.122560   7.469982
    32  H    7.199198   7.104258   5.130464   7.048950   8.392715
    33  H    8.232611   8.453446   6.467998   7.435383   9.689897
    34  H    6.653247   7.195404   5.109799   6.002300   8.404624
    35  H    7.272669   7.018096   5.243248   6.140303   8.242598
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985164   0.000000
    18  Cu   4.804421   2.291744   0.000000
    19  Cl   6.373906   3.495121   2.261609   0.000000
    20  O    4.834916   3.127064   2.080774   3.100790   0.000000
    21  O    5.674451   3.203196   2.082413   3.170992   4.153640
    22  H    5.971177   3.335468   2.617141   3.085439   4.671474
    23  H    4.175020   2.989154   2.501100   4.669699   3.793869
    24  H    4.490886   3.583272   2.595594   4.801623   2.996088
    25  H    6.519542   4.109508   2.612926   3.509809   4.574935
    26  H    5.360360   3.494586   2.583313   2.829403   0.956384
    27  H    5.402484   3.974486   2.680995   3.756241   0.955831
    28  N    9.004749   7.167270   4.957226   5.491089   4.817038
    29  C    7.757811   5.613374   3.383034   4.161382   4.260429
    30  O    6.763567   4.692003   2.455053   3.530206   3.079583
    31  O    7.912934   5.651105   3.612094   4.322678   5.013225
    32  H    8.829908   6.570884   4.557130   5.082021   5.929995
    33  H    9.971121   8.144488   5.932697   6.290364   5.682507
    34  H    8.592361   7.058156   4.970768   5.873438   4.671958
    35  H    8.591635   6.642815   4.462606   4.759887   4.118634
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955634   0.000000
    23  H    2.465533   3.264309   0.000000
    24  H    3.467371   4.348778   1.612711   0.000000
    25  H    0.959703   1.537481   2.914429   3.724981   0.000000
    26  H    4.623910   4.997876   4.628169   3.937750   5.044190
    27  H    4.645520   5.272740   4.081562   2.945220   4.916697
    28  N    5.692799   6.396361   5.848497   4.856104   5.192954
    29  C    3.446193   4.151058   4.085086   3.701981   2.821766
    30  O    3.169517   3.932184   3.457502   2.843743   2.869827
    31  O    2.874244   3.474660   3.999309   4.128534   2.011384
    32  H    3.658473   4.150249   4.841996   4.993858   2.725730
    33  H    6.651519   7.321964   6.856201   5.835140   6.109850
    34  H    5.815526   6.611432   5.536384   4.365263   5.390804
    35  H    5.463026   6.100787   5.745317   4.747972   5.083047
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.533622   0.000000
    28  N    5.113404   4.187075   0.000000
    29  C    4.709710   4.048182   2.415086   0.000000
    30  O    3.592559   2.876306   2.615311   1.197178   0.000000
    31  O    5.470835   4.995803   3.641194   1.314757   2.180814
    32  H    6.353240   5.867543   3.895002   1.928751   3.005082
    33  H    5.896248   5.009955   1.015041   3.308485   3.614946
    34  H    5.107412   3.935102   1.015983   2.734263   2.706908
    35  H    4.280622   3.526399   1.015441   2.543482   2.401823
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957818   0.000000
    33  H    4.443328   4.539304   0.000000
    34  H    3.973742   4.319090   1.639174   0.000000
    35  H    3.808994   4.215188   1.641547   1.631608   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.15D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.799293   -1.667062   -0.362776
      2          6           0        4.084398   -0.447155    0.194170
      3          1           0        5.765398   -1.772761    0.114916
      4          1           0        4.977861   -1.548856   -1.423949
      5          1           0        4.221281   -2.570561   -0.207020
      6          1           0        4.663442    0.450378    0.006670
      7          6           0       -3.117135   -2.846545   -0.214108
      8          6           0       -2.519443   -1.559209    0.338578
      9          1           0       -3.251578   -2.790426   -1.289301
     10          1           0       -4.071999   -3.082011    0.244136
     11          1           0       -2.452178   -3.671818    0.010059
     12          6           0       -3.343713   -0.316800    0.045496
     13          7           0       -1.153103   -1.315638   -0.148237
     14          1           0       -2.470970   -1.618570    1.422581
     15          8           0       -4.646104   -0.385052    0.188887
     16          1           0       -4.951930   -1.254835    0.441065
     17          8           0       -2.836073    0.724662   -0.277229
     18         29           0       -0.559234    0.632449   -0.033111
     19         17           0       -0.077987    2.838336    0.098557
     20          8           0       -0.742798    0.510370    2.035952
     21          8           0       -0.195863    0.538559   -2.081425
     22          1           0       -0.475172    1.318828   -2.557243
     23          1           0       -1.095009   -1.550629   -1.129751
     24          1           0       -0.514854   -1.938041    0.324267
     25          1           0        0.729787    0.400847   -2.294121
     26          1           0       -0.730523    1.380021    2.433730
     27          1           0       -0.123448   -0.025092    2.529205
     28          7           0        3.940688   -0.556101    1.673388
     29          6           0        2.694917   -0.229063   -0.369586
     30          8           0        1.725947   -0.187149    0.332251
     31          8           0        2.582127   -0.073813   -1.670263
     32          1           0        3.406809   -0.093477   -2.157015
     33          1           0        4.847038   -0.507559    2.127790
     34          1           0        3.505355   -1.431974    1.948256
     35          1           0        3.363366    0.190357    2.048381
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5904236      0.2210476      0.1954661
 Leave Link  202 at Thu Mar  4 14:35:01 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.5336313834 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2638
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.38D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     161
 GePol: Fraction of low-weight points (<1% of avg)   =       6.10%
 GePol: Cavity surface area                          =    348.543 Ang**2
 GePol: Cavity volume                                =    365.495 Ang**3
 Leave Link  301 at Thu Mar  4 14:35:01 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  6.03D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   537   545   545   545   545 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 14:35:02 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 14:35:02 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001308   -0.000221    0.000684 Ang=   0.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77562336993    
 Leave Link  401 at Thu Mar  4 14:35:13 2021, MaxMem=   805306368 cpu:        43.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20877132.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2625.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.03D-15 for   2382    785.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2633.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.20D-13 for   2027   1988.
 E= -2901.19994599414    
 DIIS: error= 2.80D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19994599414     IErMin= 1 ErrMin= 2.80D-04
 ErrMax= 2.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-04 BMatP= 3.40D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=1.07D-04 MaxDP=1.77D-02              OVMax= 2.62D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.93D-05    CP:  9.98D-01
 E= -2901.20006427570     Delta-E=       -0.000118281557 Rises=F Damp=F
 DIIS: error= 6.30D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20006427570     IErMin= 2 ErrMin= 6.30D-05
 ErrMax= 6.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-06 BMatP= 3.40D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D+00 0.113D+01
 Coeff:     -0.125D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.60D-05 MaxDP=2.94D-03 DE=-1.18D-04 OVMax= 6.22D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.24D-05    CP:  9.97D-01  1.09D+00
 E= -2901.20006822814     Delta-E=       -0.000003952447 Rises=F Damp=F
 DIIS: error= 4.15D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20006822814     IErMin= 3 ErrMin= 4.15D-05
 ErrMax= 4.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-06 BMatP= 9.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.740D-01 0.546D+00 0.528D+00
 Coeff:     -0.740D-01 0.546D+00 0.528D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.12D-06 MaxDP=1.48D-04 DE=-3.95D-06 OVMax= 1.81D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.10D-06    CP:  9.97D-01  1.09D+00  9.84D-01
 E= -2901.20006882140     Delta-E=       -0.000000593254 Rises=F Damp=F
 DIIS: error= 1.71D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20006882140     IErMin= 4 ErrMin= 1.71D-05
 ErrMax= 1.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-07 BMatP= 5.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.570D-02 0.814D-04 0.233D+00 0.772D+00
 Coeff:     -0.570D-02 0.814D-04 0.233D+00 0.772D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=1.91D-04 DE=-5.93D-07 OVMax= 1.09D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  9.97D-01  1.09D+00  1.02D+00  1.08D+00
 E= -2901.20006891487     Delta-E=       -0.000000093470 Rises=F Damp=F
 DIIS: error= 1.56D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20006891487     IErMin= 5 ErrMin= 1.56D-05
 ErrMax= 1.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 5.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-02-0.478D-01 0.768D-01 0.418D+00 0.550D+00
 Coeff:      0.328D-02-0.478D-01 0.768D-01 0.418D+00 0.550D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.73D-07 MaxDP=4.71D-05 DE=-9.35D-08 OVMax= 6.43D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.50D-07    CP:  9.97D-01  1.09D+00  1.04D+00  1.08D+00  9.59D-01
 E= -2901.20006894924     Delta-E=       -0.000000034369 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20006894924     IErMin= 6 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 1.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.196D-02-0.166D-01-0.102D-01 0.235D-01 0.165D+00 0.836D+00
 Coeff:      0.196D-02-0.166D-01-0.102D-01 0.235D-01 0.165D+00 0.836D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.05D-07 MaxDP=2.68D-05 DE=-3.44D-08 OVMax= 8.61D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.36D-07    CP:  9.97D-01  1.09D+00  1.04D+00  1.11D+00  9.63D-01
                    CP:  1.47D+00
 E= -2901.20006897960     Delta-E=       -0.000000030362 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20006897960     IErMin= 7 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 2.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-02 0.215D-01-0.404D-01-0.211D+00-0.245D+00 0.126D+00
 Coeff-Com:  0.135D+01
 Coeff:     -0.130D-02 0.215D-01-0.404D-01-0.211D+00-0.245D+00 0.126D+00
 Coeff:      0.135D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.18D-07 MaxDP=3.76D-05 DE=-3.04D-08 OVMax= 1.55D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.38D-07    CP:  9.97D-01  1.09D+00  1.04D+00  1.12D+00  1.09D+00
                    CP:  2.06D+00  1.99D+00
 E= -2901.20006902625     Delta-E=       -0.000000046655 Rises=F Damp=F
 DIIS: error= 1.08D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20006902625     IErMin= 8 ErrMin= 1.08D-05
 ErrMax= 1.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.365D-02 0.386D-01-0.119D-01-0.174D+00-0.393D+00-0.112D+01
 Coeff-Com:  0.934D+00 0.173D+01
 Coeff:     -0.365D-02 0.386D-01-0.119D-01-0.174D+00-0.393D+00-0.112D+01
 Coeff:      0.934D+00 0.173D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.78D-07 MaxDP=8.17D-05 DE=-4.67D-08 OVMax= 3.38D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.97D-07    CP:  9.97D-01  1.09D+00  1.03D+00  1.16D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  2.92D+00
 E= -2901.20006909634     Delta-E=       -0.000000070083 Rises=F Damp=F
 DIIS: error= 5.61D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20006909634     IErMin= 9 ErrMin= 5.61D-06
 ErrMax= 5.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-09 BMatP= 1.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-03-0.368D-02 0.202D-01 0.892D-01 0.500D-01-0.351D+00
 Coeff-Com: -0.641D+00 0.414D+00 0.142D+01
 Coeff:     -0.115D-03-0.368D-02 0.202D-01 0.892D-01 0.500D-01-0.351D+00
 Coeff:     -0.641D+00 0.414D+00 0.142D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.37D-07 MaxDP=6.77D-05 DE=-7.01D-08 OVMax= 2.79D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.06D-07    CP:  9.97D-01  1.09D+00  1.03D+00  1.18D+00  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00
 E= -2901.20006912263     Delta-E=       -0.000000026297 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20006912263     IErMin=10 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-10 BMatP= 4.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.925D-03-0.119D-01 0.113D-01 0.804D-01 0.128D+00 0.147D+00
 Coeff-Com: -0.500D+00-0.300D+00 0.588D+00 0.858D+00
 Coeff:      0.925D-03-0.119D-01 0.113D-01 0.804D-01 0.128D+00 0.147D+00
 Coeff:     -0.500D+00-0.300D+00 0.588D+00 0.858D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.42D-07 MaxDP=2.10D-05 DE=-2.63D-08 OVMax= 8.74D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.58D-08    CP:  9.97D-01  1.09D+00  1.03D+00  1.18D+00  1.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.32D+00
 E= -2901.20006912490     Delta-E=       -0.000000002271 Rises=F Damp=F
 DIIS: error= 1.30D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20006912490     IErMin=11 ErrMin= 1.30D-06
 ErrMax= 1.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 9.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-03-0.112D-02-0.904D-03-0.250D-02 0.115D-01 0.594D-01
 Coeff-Com:  0.375D-01-0.100D+00-0.132D+00 0.106D+00 0.102D+01
 Coeff:      0.142D-03-0.112D-02-0.904D-03-0.250D-02 0.115D-01 0.594D-01
 Coeff:      0.375D-01-0.100D+00-0.132D+00 0.106D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.97D-08 MaxDP=6.12D-06 DE=-2.27D-09 OVMax= 1.73D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.74D-08    CP:  9.97D-01  1.09D+00  1.03D+00  1.18D+00  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00  1.38D+00
                    CP:  1.39D+00
 E= -2901.20006912513     Delta-E=       -0.000000000229 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20006912513     IErMin=12 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-11 BMatP= 1.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-03 0.156D-02-0.218D-02-0.136D-01-0.174D-01-0.300D-02
 Coeff-Com:  0.906D-01 0.161D-01-0.135D+00-0.105D+00 0.332D+00 0.836D+00
 Coeff:     -0.103D-03 0.156D-02-0.218D-02-0.136D-01-0.174D-01-0.300D-02
 Coeff:      0.906D-01 0.161D-01-0.135D+00-0.105D+00 0.332D+00 0.836D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.26D-08 MaxDP=4.40D-06 DE=-2.29D-10 OVMax= 4.89D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  9.97D-01  1.09D+00  1.03D+00  1.18D+00  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.39D+00
                    CP:  1.47D+00  1.40D+00
 E= -2901.20006912515     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 9.28D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20006912515     IErMin=13 ErrMin= 9.28D-07
 ErrMax= 9.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-11 BMatP= 6.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.762D-04 0.738D-03-0.557D-04-0.143D-02-0.802D-02-0.237D-01
 Coeff-Com:  0.308D-03 0.428D-01 0.292D-01-0.576D-01-0.342D+00 0.117D+00
 Coeff-Com:  0.124D+01
 Coeff:     -0.762D-04 0.738D-03-0.557D-04-0.143D-02-0.802D-02-0.237D-01
 Coeff:      0.308D-03 0.428D-01 0.292D-01-0.576D-01-0.342D+00 0.117D+00
 Coeff:      0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.97D-08 MaxDP=2.00D-06 DE=-1.73D-11 OVMax= 5.57D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  9.97D-01  1.09D+00  1.03D+00  1.18D+00  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.78D+00  1.40D+00
                    CP:  1.55D+00  1.77D+00  1.63D+00
 E= -2901.20006912530     Delta-E=       -0.000000000154 Rises=F Damp=F
 DIIS: error= 7.76D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20006912530     IErMin=14 ErrMin= 7.76D-07
 ErrMax= 7.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 4.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.806D-04-0.144D-02 0.252D-02 0.147D-01 0.166D-01-0.790D-02
 Coeff-Com: -0.105D+00-0.381D-03 0.175D+00 0.981D-01-0.553D+00-0.929D+00
 Coeff-Com:  0.581D+00 0.171D+01
 Coeff:      0.806D-04-0.144D-02 0.252D-02 0.147D-01 0.166D-01-0.790D-02
 Coeff:     -0.105D+00-0.381D-03 0.175D+00 0.981D-01-0.553D+00-0.929D+00
 Coeff:      0.581D+00 0.171D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.67D-08 MaxDP=4.15D-06 DE=-1.54D-10 OVMax= 1.09D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  9.97D-01  1.09D+00  1.03D+00  1.18D+00  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.79D+00  1.40D+00
                    CP:  1.65D+00  2.33D+00  3.00D+00  2.72D+00
 E= -2901.20006912545     Delta-E=       -0.000000000145 Rises=F Damp=F
 DIIS: error= 4.71D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20006912545     IErMin=15 ErrMin= 4.71D-07
 ErrMax= 4.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 3.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-03-0.156D-02 0.155D-02 0.102D-01 0.174D-01 0.185D-01
 Coeff-Com: -0.625D-01-0.423D-01 0.768D-01 0.112D+00-0.147D-01-0.668D+00
 Coeff-Com: -0.777D+00 0.104D+01 0.129D+01
 Coeff:      0.119D-03-0.156D-02 0.155D-02 0.102D-01 0.174D-01 0.185D-01
 Coeff:     -0.625D-01-0.423D-01 0.768D-01 0.112D+00-0.147D-01-0.668D+00
 Coeff:     -0.777D+00 0.104D+01 0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.98D-08 MaxDP=4.53D-06 DE=-1.45D-10 OVMax= 1.20D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.02D-08    CP:  9.97D-01  1.09D+00  1.03D+00  1.18D+00  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.80D+00  1.41D+00
                    CP:  1.74D+00  2.82D+00  3.00D+00  3.00D+00  2.14D+00
 E= -2901.20006912554     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 1.42D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20006912554     IErMin=16 ErrMin= 1.42D-07
 ErrMax= 1.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 1.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D-05 0.719D-04-0.447D-03-0.190D-02-0.118D-02 0.790D-02
 Coeff-Com:  0.162D-01-0.107D-01-0.341D-01-0.124D-02 0.163D+00 0.110D+00
 Coeff-Com: -0.359D+00-0.250D+00 0.299D+00 0.106D+01
 Coeff:      0.335D-05 0.719D-04-0.447D-03-0.190D-02-0.118D-02 0.790D-02
 Coeff:      0.162D-01-0.107D-01-0.341D-01-0.124D-02 0.163D+00 0.110D+00
 Coeff:     -0.359D+00-0.250D+00 0.299D+00 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=1.56D-06 DE=-8.91D-11 OVMax= 4.32D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.76D-09    CP:  9.97D-01  1.09D+00  1.03D+00  1.18D+00  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.41D+00
                    CP:  1.77D+00  2.94D+00  3.00D+00  3.00D+00  2.59D+00
                    CP:  1.38D+00
 E= -2901.20006912554     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 4.91D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20006912554     IErMin=17 ErrMin= 4.91D-08
 ErrMax= 4.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-13 BMatP= 2.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.189D-04 0.299D-03-0.479D-03-0.256D-02-0.353D-02 0.339D-03
 Coeff-Com:  0.179D-01 0.247D-02-0.282D-01-0.200D-01 0.747D-01 0.162D+00
 Coeff-Com: -0.253D-01-0.284D+00-0.929D-01 0.466D+00 0.733D+00
 Coeff:     -0.189D-04 0.299D-03-0.479D-03-0.256D-02-0.353D-02 0.339D-03
 Coeff:      0.179D-01 0.247D-02-0.282D-01-0.200D-01 0.747D-01 0.162D+00
 Coeff:     -0.253D-01-0.284D+00-0.929D-01 0.466D+00 0.733D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.21D-09 MaxDP=3.02D-07 DE=-1.82D-12 OVMax= 1.00D-06

 Error on total polarization charges =  0.01187
 SCF Done:  E(UBHandHLYP) =  -2901.20006913     A.U. after   17 cycles
            NFock= 17  Conv=0.32D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918627374D+03 PE=-1.071998374831D+04 EE= 2.989331420428D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 14:54:39 2021, MaxMem=   805306368 cpu:      4660.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 Leave Link  701 at Thu Mar  4 14:54:47 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 14:54:47 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 14:57:04 2021, MaxMem=   805306368 cpu:       548.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.23015745D+00-6.38096188D+00 2.34183713D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000118868    0.000212828   -0.000085209
      2        6          -0.000032448   -0.000491574   -0.000087544
      3        1           0.000038138   -0.000019777    0.000027220
      4        1           0.000022181   -0.000138360   -0.000012850
      5        1          -0.000044985   -0.000001596    0.000033286
      6        1          -0.000057549    0.000015639    0.000006361
      7        6          -0.000014194   -0.000013847    0.000017825
      8        6          -0.000013658    0.000023582   -0.000037256
      9        1          -0.000004605   -0.000006873   -0.000008935
     10        1          -0.000010073   -0.000002760   -0.000009095
     11        1          -0.000008235   -0.000000562   -0.000009866
     12        6           0.000091521    0.000080679   -0.000083180
     13        7          -0.000016249    0.000030589   -0.000001348
     14        1           0.000011223    0.000007652    0.000024450
     15        8          -0.000050986   -0.000059422    0.000016106
     16        1          -0.000007615    0.000007330    0.000001301
     17        8           0.000032581   -0.000052136    0.000018008
     18       29          -0.000005686    0.000252369    0.000027379
     19       17           0.000022505   -0.000038026    0.000013952
     20        8           0.000030009   -0.000139673    0.000045335
     21        8           0.000018588    0.000002178    0.000148623
     22        1          -0.000037790   -0.000010402   -0.000082067
     23        1          -0.000023490   -0.000045044   -0.000022756
     24        1          -0.000023118   -0.000012773   -0.000015541
     25        1           0.000146349   -0.000148598   -0.000072232
     26        1          -0.000008346    0.000000049   -0.000015012
     27        1          -0.000010542    0.000093381   -0.000026935
     28        7          -0.000051668   -0.000026597    0.000100519
     29        6          -0.000124321    0.000429678   -0.000154475
     30        8           0.000166158   -0.000058218    0.000034589
     31        8          -0.000185194    0.000132187    0.000194180
     32        1          -0.000028183   -0.000015862   -0.000013652
     33        1           0.000022519    0.000079786    0.000006167
     34        1           0.000028548   -0.000066083   -0.000053245
     35        1           0.000009747   -0.000019745    0.000075898
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000491574 RMS     0.000095009
 Leave Link  716 at Thu Mar  4 14:57:04 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000238536 RMS     0.000058551
 Search for a local minimum.
 Step number  10 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .58551D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
 DE= -1.92D-06 DEPred=-5.00D-06 R= 3.85D-01
 Trust test= 3.85D-01 RLast= 4.23D-02 DXMaxT set to 1.05D-01
 ITU=  0  0  1 -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00040   0.00359   0.00462   0.00479   0.00504
     Eigenvalues ---    0.00534   0.00717   0.00959   0.01143   0.01431
     Eigenvalues ---    0.01532   0.01716   0.01875   0.02155   0.02508
     Eigenvalues ---    0.02761   0.02818   0.03071   0.03939   0.04015
     Eigenvalues ---    0.04348   0.04581   0.04685   0.04773   0.05395
     Eigenvalues ---    0.05501   0.05573   0.05611   0.05739   0.05781
     Eigenvalues ---    0.05912   0.06059   0.06607   0.07034   0.08053
     Eigenvalues ---    0.09992   0.10992   0.11656   0.11827   0.12136
     Eigenvalues ---    0.12924   0.13164   0.13420   0.14765   0.15219
     Eigenvalues ---    0.15773   0.15968   0.15972   0.15997   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16015   0.16021
     Eigenvalues ---    0.16133   0.16680   0.17041   0.17731   0.18131
     Eigenvalues ---    0.19480   0.19839   0.20477   0.24120   0.24592
     Eigenvalues ---    0.25058   0.25381   0.27558   0.30131   0.30230
     Eigenvalues ---    0.31091   0.31888   0.34228   0.34590   0.35231
     Eigenvalues ---    0.35395   0.35411   0.35505   0.35545   0.35599
     Eigenvalues ---    0.35713   0.36045   0.45111   0.45165   0.45308
     Eigenvalues ---    0.45806   0.46110   0.48568   0.54750   0.56133
     Eigenvalues ---    0.56235   0.56391   0.56582   0.57492   0.64485
     Eigenvalues ---    0.65547   0.72939   1.03591   1.04711
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-1.47162937D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -9.20D-06 SmlDif=  1.00D-05
 RMS Error=  0.2704512982D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.16724    0.13188   -0.02055   -0.07828   -0.20029
 Iteration  1 RMS(Cart)=  0.01947916 RMS(Int)=  0.00010406
 Iteration  2 RMS(Cart)=  0.00016512 RMS(Int)=  0.00000894
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000894
 ITry= 1 IFail=0 DXMaxC= 8.10D-02 DCOld= 1.00D+10 DXMaxT= 1.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87178   0.00001  -0.00016  -0.00053  -0.00069   2.87109
    R2        2.04643  -0.00003   0.00014   0.00012   0.00026   2.04669
    R3        2.04575   0.00003  -0.00004   0.00008   0.00004   2.04579
    R4        2.04813  -0.00001   0.00002   0.00000   0.00002   2.04814
    R5        2.04930   0.00001   0.00004   0.00008   0.00012   2.04942
    R6        2.81601   0.00011   0.00006   0.00048   0.00054   2.81655
    R7        2.86344  -0.00012   0.00014  -0.00058  -0.00044   2.86301
    R8        2.87830  -0.00005   0.00006   0.00003   0.00010   2.87840
    R9        2.05039   0.00000   0.00000   0.00003   0.00003   2.05042
   R10        2.05033  -0.00001   0.00002   0.00001   0.00003   2.05035
   R11        2.04710   0.00000  -0.00001   0.00002   0.00001   2.04711
   R12        2.87145   0.00008  -0.00014   0.00003  -0.00011   2.87134
   R13        2.77938   0.00002  -0.00009  -0.00014  -0.00023   2.77915
   R14        2.05358   0.00003  -0.00002   0.00002   0.00001   2.05359
   R15        2.47939  -0.00006   0.00005  -0.00003   0.00002   2.47941
   R16        2.27278   0.00003   0.00000   0.00002   0.00002   2.27280
   R17        3.85475  -0.00009   0.00045  -0.00007   0.00038   3.85514
   R18        1.91037   0.00001   0.00000   0.00003   0.00003   1.91040
   R19        1.90667   0.00000   0.00001  -0.00005  -0.00004   1.90662
   R20        1.80629   0.00000   0.00001   0.00004   0.00005   1.80634
   R21        4.27382   0.00003  -0.00054  -0.00016  -0.00070   4.27312
   R22        3.93209  -0.00001   0.00062   0.00114   0.00176   3.93385
   R23        3.93519  -0.00001   0.00103   0.00175   0.00279   3.93798
   R24        1.80730   0.00000  -0.00008  -0.00007  -0.00015   1.80715
   R25        1.80626   0.00004   0.00011   0.00001   0.00012   1.80638
   R26        1.80589   0.00004  -0.00010  -0.00013  -0.00023   1.80566
   R27        1.81358  -0.00002   0.00015   0.00004   0.00019   1.81377
   R28        3.80097   0.00014  -0.00271   0.00003  -0.00268   3.79828
   R29        1.91815  -0.00002  -0.00007  -0.00007  -0.00014   1.91801
   R30        1.91993  -0.00006  -0.00008  -0.00028  -0.00036   1.91957
   R31        1.91891   0.00005   0.00004  -0.00003   0.00001   1.91892
   R32        2.26234   0.00015   0.00009   0.00029   0.00038   2.26272
   R33        2.48453  -0.00016   0.00009  -0.00047  -0.00038   2.48415
   R34        1.81001   0.00003  -0.00009   0.00016   0.00008   1.81009
    A1        1.91385  -0.00003  -0.00051  -0.00057  -0.00108   1.91277
    A2        1.92750  -0.00018   0.00029  -0.00120  -0.00092   1.92658
    A3        1.94511   0.00007   0.00006   0.00010   0.00016   1.94527
    A4        1.87119   0.00008   0.00030   0.00114   0.00144   1.87263
    A5        1.90818  -0.00002   0.00026   0.00039   0.00066   1.90884
    A6        1.89638   0.00008  -0.00038   0.00020  -0.00018   1.89620
    A7        1.92819   0.00002  -0.00044  -0.00081  -0.00124   1.92694
    A8        1.92887   0.00008  -0.00033  -0.00033  -0.00066   1.92822
    A9        1.99386  -0.00024   0.00150   0.00098   0.00249   1.99635
   A10        1.85838  -0.00004  -0.00033   0.00001  -0.00033   1.85805
   A11        1.88197   0.00011  -0.00027  -0.00002  -0.00029   1.88168
   A12        1.86649   0.00008  -0.00024   0.00013  -0.00011   1.86639
   A13        1.94387  -0.00001  -0.00002  -0.00007  -0.00009   1.94378
   A14        1.95575  -0.00001   0.00006  -0.00001   0.00005   1.95580
   A15        1.90490   0.00000  -0.00005  -0.00006  -0.00011   1.90480
   A16        1.89727   0.00001   0.00000   0.00000   0.00000   1.89727
   A17        1.89708   0.00001   0.00001   0.00000   0.00001   1.89709
   A18        1.86240   0.00001   0.00000   0.00015   0.00015   1.86255
   A19        1.99128  -0.00001  -0.00001  -0.00005  -0.00006   1.99122
   A20        1.96536  -0.00001  -0.00004   0.00004   0.00000   1.96537
   A21        1.91059   0.00000  -0.00006  -0.00012  -0.00019   1.91040
   A22        1.88041   0.00003  -0.00008   0.00053   0.00045   1.88086
   A23        1.83512  -0.00001   0.00006  -0.00017  -0.00010   1.83502
   A24        1.87316  -0.00001   0.00015  -0.00026  -0.00011   1.87305
   A25        2.06560   0.00004  -0.00001  -0.00010  -0.00011   2.06548
   A26        2.13036   0.00004  -0.00003   0.00027   0.00023   2.13059
   A27        2.08673  -0.00008   0.00006  -0.00019  -0.00013   2.08660
   A28        1.99318  -0.00007   0.00032   0.00059   0.00091   1.99409
   A29        1.91373   0.00004  -0.00005   0.00019   0.00014   1.91387
   A30        1.90762   0.00005  -0.00007   0.00001  -0.00007   1.90756
   A31        1.83388  -0.00001  -0.00061  -0.00153  -0.00214   1.83175
   A32        1.95900   0.00001   0.00048   0.00067   0.00114   1.96015
   A33        1.84932  -0.00001  -0.00013  -0.00003  -0.00016   1.84916
   A34        1.97552  -0.00001  -0.00001  -0.00025  -0.00025   1.97527
   A35        1.54520   0.00010   0.00011   0.00105   0.00117   1.54637
   A36        1.52301  -0.00005  -0.00093  -0.00196  -0.00289   1.52011
   A37        1.58890  -0.00006   0.00029   0.00037   0.00066   1.58956
   A38        1.63495   0.00002   0.00041   0.00085   0.00126   1.63621
   A39        1.93810  -0.00001   0.00165   0.00287   0.00447   1.94257
   A40        2.08156  -0.00006   0.00257   0.00414   0.00667   2.08823
   A41        1.86132   0.00005  -0.00023  -0.00002  -0.00033   1.86099
   A42        1.98443   0.00013   0.00079   0.00244   0.00320   1.98764
   A43        1.97444   0.00001   0.00116   0.00269   0.00383   1.97827
   A44        1.86368  -0.00008   0.00048   0.00001   0.00046   1.86414
   A45        2.59322  -0.00005  -0.00140  -0.00240  -0.00380   2.58941
   A46        1.93346   0.00003  -0.00066  -0.00090  -0.00156   1.93191
   A47        1.95293  -0.00008   0.00031  -0.00065  -0.00034   1.95260
   A48        1.94729   0.00009   0.00017   0.00119   0.00136   1.94865
   A49        1.87834   0.00001   0.00023   0.00064   0.00087   1.87921
   A50        1.88303  -0.00002  -0.00017  -0.00020  -0.00036   1.88267
   A51        1.86524  -0.00002   0.00013  -0.00006   0.00007   1.86532
   A52        2.12836   0.00015  -0.00058  -0.00009  -0.00067   2.12768
   A53        2.05299  -0.00013   0.00056  -0.00017   0.00039   2.05338
   A54        2.10180  -0.00002   0.00001   0.00025   0.00026   2.10206
   A55        1.99732  -0.00008   0.00051   0.00065   0.00115   1.99848
   A56        2.26548   0.00003  -0.00024  -0.00056  -0.00080   2.26468
   A57        2.01137   0.00004  -0.00006  -0.00064  -0.00070   2.01067
   A58        3.15796  -0.00004  -0.00052  -0.00111  -0.00163   3.15632
   A59        3.22385  -0.00004   0.00070   0.00122   0.00192   3.22577
   A60        3.06215  -0.00004   0.00055  -0.00231  -0.00176   3.06039
   A61        3.03390   0.00000   0.00065  -0.00064   0.00000   3.03390
    D1        1.05260   0.00000  -0.00528  -0.00425  -0.00954   1.04306
    D2       -0.99958  -0.00001  -0.00440  -0.00357  -0.00796  -1.00754
    D3       -3.10523  -0.00001  -0.00489  -0.00419  -0.00908  -3.11431
    D4       -1.00569   0.00003  -0.00551  -0.00457  -0.01009  -1.01578
    D5       -3.05787   0.00002  -0.00463  -0.00389  -0.00851  -3.06639
    D6        1.11966   0.00002  -0.00512  -0.00451  -0.00963   1.11003
    D7       -3.11532   0.00000  -0.00526  -0.00408  -0.00934  -3.12465
    D8        1.11569  -0.00001  -0.00437  -0.00339  -0.00776   1.10792
    D9       -0.98996  -0.00001  -0.00487  -0.00401  -0.00888  -0.99884
   D10        1.16963   0.00002  -0.00670  -0.01591  -0.02261   1.14702
   D11       -0.92644   0.00005  -0.00675  -0.01568  -0.02243  -0.94886
   D12       -3.01532   0.00007  -0.00724  -0.01598  -0.02322  -3.03854
   D13       -0.92500  -0.00002  -0.00579  -0.01477  -0.02055  -0.94555
   D14       -3.02106   0.00001  -0.00583  -0.01453  -0.02037  -3.04143
   D15        1.17324   0.00003  -0.00633  -0.01483  -0.02117   1.15208
   D16       -2.93352  -0.00017  -0.00520  -0.01481  -0.02001  -2.95353
   D17        1.25360  -0.00014  -0.00525  -0.01458  -0.01983   1.23377
   D18       -0.83528  -0.00012  -0.00575  -0.01488  -0.02063  -0.85591
   D19        2.12391   0.00007  -0.00244  -0.01150  -0.01394   2.10997
   D20       -1.02725  -0.00002  -0.00392  -0.01290  -0.01681  -1.04407
   D21       -2.00872   0.00001  -0.00219  -0.01188  -0.01407  -2.02279
   D22        1.12330  -0.00008  -0.00366  -0.01329  -0.01694   1.10636
   D23       -0.01609   0.00005  -0.00282  -0.01182  -0.01464  -0.03073
   D24        3.11593  -0.00003  -0.00430  -0.01322  -0.01751   3.09842
   D25        1.01376   0.00001   0.00011   0.00034   0.00045   1.01421
   D26       -1.13670  -0.00001   0.00026  -0.00037  -0.00011  -1.13681
   D27        3.06437   0.00000   0.00014   0.00001   0.00015   3.06453
   D28       -1.11585   0.00001   0.00008   0.00040   0.00049  -1.11536
   D29        3.01688  -0.00001   0.00023  -0.00031  -0.00007   3.01680
   D30        0.93477   0.00000   0.00011   0.00007   0.00019   0.93496
   D31        3.10840   0.00001   0.00008   0.00026   0.00034   3.10874
   D32        0.95794  -0.00001   0.00023  -0.00045  -0.00022   0.95772
   D33       -1.12417   0.00000   0.00011  -0.00007   0.00004  -1.12413
   D34        0.75030   0.00003  -0.00087   0.00243   0.00156   0.75186
   D35       -2.42516  -0.00001  -0.00066   0.00163   0.00097  -2.42419
   D36        2.94617   0.00003  -0.00099   0.00286   0.00187   2.94804
   D37       -0.22928  -0.00001  -0.00079   0.00207   0.00128  -0.22800
   D38       -1.34324   0.00003  -0.00082   0.00272   0.00190  -1.34134
   D39        1.76448  -0.00001  -0.00062   0.00193   0.00131   1.76579
   D40        2.76918  -0.00001  -0.00147  -0.00093  -0.00240   2.76678
   D41        0.71676   0.00003  -0.00087   0.00050  -0.00037   0.71640
   D42       -1.30334  -0.00001  -0.00065   0.00043  -0.00022  -1.30356
   D43        0.55804   0.00000  -0.00137  -0.00129  -0.00266   0.55539
   D44       -1.49437   0.00003  -0.00076   0.00014  -0.00063  -1.49500
   D45        2.76871  -0.00001  -0.00054   0.00006  -0.00048   2.76823
   D46       -1.41026  -0.00001  -0.00148  -0.00123  -0.00270  -1.41296
   D47        2.82051   0.00002  -0.00087   0.00020  -0.00067   2.81984
   D48        0.80040  -0.00001  -0.00065   0.00013  -0.00052   0.79988
   D49       -0.03954  -0.00001  -0.00031  -0.00078  -0.00109  -0.04062
   D50        3.13505   0.00003  -0.00050  -0.00001  -0.00052   3.13453
   D51        1.10404   0.00001   0.00088   0.00277   0.00366   1.10770
   D52       -2.15146   0.00001   0.00151   0.00188   0.00338  -2.14807
   D53       -3.08147   0.00001   0.00059   0.00231   0.00291  -3.07857
   D54       -0.05379   0.00001   0.00122   0.00141   0.00263  -0.05116
   D55       -1.07969  -0.00001   0.00032   0.00172   0.00205  -1.07764
   D56        1.94800  -0.00001   0.00095   0.00082   0.00177   1.94977
   D57       -2.89516   0.00001  -0.00004  -0.00083  -0.00085  -2.89601
   D58        1.21384   0.00000  -0.00338  -0.00705  -0.01043   1.20341
   D59        0.16578  -0.00003   0.00057  -0.00300  -0.00241   0.16336
   D60       -2.00841  -0.00004  -0.00277  -0.00922  -0.01199  -2.02040
   D61       -0.48569  -0.00001  -0.00428  -0.00853  -0.01280  -0.49850
   D62        1.65300  -0.00003  -0.00154  -0.00396  -0.00548   1.64752
   D63       -2.64792   0.00000  -0.00786  -0.01439  -0.02227  -2.67019
   D64       -0.50923  -0.00003  -0.00512  -0.00982  -0.01494  -0.52418
   D65        2.41854  -0.00004  -0.00401  -0.00741  -0.01142   2.40712
   D66       -1.73485  -0.00004  -0.00186  -0.00339  -0.00525  -1.74010
   D67       -0.64361   0.00001  -0.00456  -0.00509  -0.00965  -0.65327
   D68        1.48619   0.00000  -0.00241  -0.00107  -0.00348   1.48270
   D69        0.20949  -0.00014  -0.00354  -0.00790  -0.01144   0.19806
   D70        2.40554  -0.00003  -0.00141  -0.00293  -0.00434   2.40120
   D71       -0.09141  -0.00013   0.00710   0.00394   0.01104  -0.08037
   D72       -3.08037   0.00002   0.00536   0.00860   0.01396  -3.06641
   D73       -3.03462   0.00017  -0.00007   0.00565   0.00558  -3.02904
   D74       -0.02252   0.00005   0.00138   0.00168   0.00306  -0.01946
   D75        0.09756   0.00009  -0.00152   0.00426   0.00274   0.10030
   D76        3.10965  -0.00004  -0.00007   0.00030   0.00023   3.10988
         Item               Value     Threshold  Converged?
 Maximum Force            0.000239     0.000450     YES
 RMS     Force            0.000059     0.000300     YES
 Maximum Displacement     0.080957     0.001800     NO 
 RMS     Displacement     0.019483     0.001200     NO 
 Predicted change in Energy=-5.576607D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 14:57:04 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.829885    1.641033   -0.373965
      2          6           0       -4.103377    0.429130    0.184426
      3          1           0       -5.801997    1.729786    0.095226
      4          1           0       -4.995270    1.524614   -1.437490
      5          1           0       -4.266436    2.552006   -0.208607
      6          1           0       -4.673278   -0.473887   -0.005106
      7          6           0        3.107239    2.868553   -0.266304
      8          6           0        2.509949    1.593611    0.314947
      9          1           0        3.240144    2.789052   -1.340231
     10          1           0        4.062829    3.113619    0.185376
     11          1           0        2.442683    3.698592   -0.059172
     12          6           0        3.333833    0.345102    0.048174
     13          7           0        1.142930    1.340065   -0.164450
     14          1           0        2.462928    1.676674    1.397459
     15          8           0        4.636207    0.416037    0.190504
     16          1           0        4.942037    1.291158    0.423581
     17          8           0        2.826125   -0.702988   -0.252253
     18         29           0        0.548513   -0.605442   -0.011216
     19         17           0        0.069890   -2.808841    0.159548
     20          8           0        0.727810   -0.444051    2.056464
     21          8           0        0.189795   -0.546758   -2.063158
     22          1           0        0.477672   -1.329918   -2.528767
     23          1           0        1.083235    1.554122   -1.150663
     24          1           0        0.505607    1.972616    0.295617
     25          1           0       -0.735169   -0.416834   -2.284025
     26          1           0        0.714163   -1.304028    2.474522
     27          1           0        0.115730    0.106158    2.542636
     28          7           0       -3.966646    0.539331    1.664500
     29          6           0       -2.709886    0.223373   -0.373418
     30          8           0       -1.742291    0.204848    0.331662
     31          8           0       -2.591829    0.048961   -1.670993
     32          1           0       -3.415794    0.050811   -2.159431
     33          1           0       -4.876605    0.501511    2.112495
     34          1           0       -3.523411    1.410874    1.939791
     35          1           0       -3.400327   -0.212548    2.045413
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519317   0.000000
     3  H    1.083060   2.141255   0.000000
     4  H    1.082585   2.150853   1.744168   0.000000
     5  H    1.083831   2.165102   1.768137   1.759797   0.000000
     6  H    2.152550   1.084504   2.477953   2.479801   3.059896
     7  C    8.032206   7.625413   8.988993   8.296295   7.380693
     8  C    7.372246   6.716333   8.315964   7.707406   6.863820
     9  H    8.208349   7.862641   9.216447   8.332486   7.595098
    10  H    9.031154   8.596127   9.961823   9.338511   8.357469
    11  H    7.564582   7.321177   8.477900   7.870775   6.808030
    12  C    8.276710   7.438933   9.240290   8.542389   7.918362
    13  N    5.984062   5.336221   6.960698   6.271538   5.543644
    14  H    7.504954   6.792950   8.367055   7.980274   6.973521
    15  O    9.561702   8.739596  10.520985   9.830802   9.163990
    16  H    9.810655   9.089544  10.757996  10.112772   9.315867
    17  O    8.007729   7.034939   8.971266   8.218346   7.803929
    18  Cu   5.839983   4.769559   6.767096   6.107776   5.761265
    19  Cl   6.640317   5.282162   7.421747   6.854576   6.904922
    20  O    6.414245   5.254269   7.156144   6.988348   6.248952
    21  O    5.730357   4.943209   6.763346   5.618447   5.735826
    22  H    6.452897   5.607288   7.461995   6.268360   6.554315
    23  H    5.964545   5.472569   6.999251   6.085340   5.522882
    24  H    5.387557   4.861836   6.315457   5.784809   4.833460
    25  H    4.964861   4.260720   5.995128   4.757552   5.058777
    26  H    6.893746   5.608660   7.571355   7.476810   6.846499
    27  H    5.943190   4.844206   6.606473   6.631421   5.723189
    28  N    2.472705   1.490456   2.692270   3.413385   2.765731
    29  C    2.550325   1.515039   3.471319   2.836981   2.805806
    30  O    3.477610   2.376280   4.343104   3.931101   3.488890
    31  O    3.037412   2.423198   4.031115   2.829949   3.347853
    32  H    2.777831   2.471753   3.687330   2.277727   3.284095
    33  H    2.735539   2.078598   2.536609   3.696378   3.156636
    34  H    2.667080   2.093201   2.948912   3.685829   2.543597
    35  H    3.366421   2.090288   3.652932   4.206209   3.670629
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.472106   0.000000
     8  C    7.481693   1.523183   0.000000
     9  H    8.663231   1.085036   2.168381   0.000000
    10  H    9.445954   1.085000   2.176844   1.763415   0.000000
    11  H    8.249207   1.083284   2.139027   1.761908   1.739790
    12  C    8.049063   2.553046   1.519450   2.812354   2.866173
    13  N    6.094595   2.491016   1.470662   2.807193   3.434194
    14  H    7.584031   2.145651   1.086712   3.055551   2.468529
    15  O    9.353969   2.925961   2.433750   3.150133   2.757850
    16  H    9.785368   2.516068   2.453229   2.872483   2.037428
    17  O    7.506970   3.582614   2.386639   3.680958   4.035771
    18  Cu   5.223451   4.322128   2.964700   4.531418   5.120594
    19  Cl   5.289306   6.452878   5.035833   6.605774   7.142812
    20  O    5.781238   4.693643   3.218846   5.319992   5.223059
    21  O    5.281133   4.837821   3.952173   4.577650   5.784000
    22  H    5.799477   5.446148   4.556740   5.099979   6.321784
    23  H    6.209876   2.570294   2.045747   2.492638   3.618703
    24  H    5.735561   2.808371   2.039952   3.289417   3.737361
    25  H    4.550321   5.443259   4.618153   5.193416   6.448475
    26  H    5.988506   5.536187   4.035458   6.138910   5.997446
    27  H    5.455459   4.946726   3.592687   5.660083   5.493731
    28  N    2.076903   7.693708   6.699185   8.125730   8.560797
    29  C    2.115829   6.391197   5.440411   6.551359   7.384812
    30  O    3.027338   5.565145   4.473308   5.856449   6.494750
    31  O    2.716796   6.511730   5.688412   6.452086   7.557957
    32  H    2.549057   7.353472   6.604332   7.243657   8.414791
    33  H    2.340295   8.660447   7.680171   9.112397   9.510540
    34  H    2.942303   7.138432   6.250996   7.642225   7.970468
    35  H    2.427619   7.562119   6.417794   8.035425   8.379846
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471537   0.000000
    13  N    2.695013   2.415620   0.000000
    14  H    2.492055   2.086176   2.072501   0.000000
    15  O    3.955888   1.312047   3.630813   2.787308   0.000000
    16  H    3.503650   1.903227   3.844657   2.691290   0.955872
    17  O    4.422467   1.202712   2.648569   2.918261   2.173626
    18  Cu   4.702647   2.943649   2.040051   3.295057   4.218217
    19  Cl   6.929984   4.540163   4.297651   5.232485   5.590353
    20  O    4.957641   3.383394   2.878863   2.818226   4.415555
    21  O    5.207155   3.890772   2.841418   4.699643   5.077061
    22  H    5.936842   4.195709   3.627861   5.328798   5.266518
    23  H    2.763730   2.822080   1.010940   2.900258   3.964540
    24  H    2.618613   3.272444   1.008941   2.265555   4.415409
    25  H    5.655569   4.751472   3.332649   5.306970   5.972324
    26  H    5.868015   3.933124   3.760218   3.619783   4.853637
    27  H    5.008962   4.078679   3.147376   3.047506   5.105219
    28  N    7.350611   7.479788   5.485800   6.534852   8.729086
    29  C    6.222931   6.059629   4.016822   5.657393   7.370225
    30  O    5.465621   5.085968   3.139959   4.581055   6.383554
    31  O    6.423713   6.177111   4.229071   6.133140   7.472912
    32  H    7.213816   7.107573   5.140436   7.060755   8.395850
    33  H    8.277043   8.467418   6.490181   7.467330   9.705408
    34  H    6.695058   7.192767   5.119334   6.016729   8.404111
    35  H    7.339419   7.046194   5.285384   6.194091   8.271740
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985038   0.000000
    18  Cu   4.805122   2.292407   0.000000
    19  Cl   6.373187   3.492997   2.261240   0.000000
    20  O    4.841175   3.130519   2.081706   3.102157   0.000000
    21  O    5.669709   3.202189   2.083887   3.173613   4.155875
    22  H    5.959610   3.330284   2.620677   3.095245   4.676717
    23  H    4.175853   2.989875   2.499597   4.666794   3.795351
    24  H    4.490286   3.583827   2.596607   4.803196   2.998372
    25  H    6.517595   4.110085   2.617074   3.512957   4.580491
    26  H    5.368079   3.500990   2.587345   2.835251   0.956305
    27  H    5.402579   3.976475   2.686231   3.765425   0.955894
    28  N    9.026060   7.166521   4.950272   5.456075   4.812337
    29  C    7.767065   5.614289   3.381610   4.147954   4.262339
    30  O    6.772648   4.694203   2.453960   3.520787   3.081787
    31  O    7.917665   5.650882   3.611765   4.313080   5.015675
    32  H    8.835369   6.570166   4.556448   5.070036   5.931957
    33  H    9.994083   8.147078   5.930210   6.264203   5.683897
    34  H    8.600991   7.042022   4.944950   5.821260   4.639746
    35  H    8.630557   6.654960   4.469611   4.726481   4.134637
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955513   0.000000
    23  H    2.458572   3.253240   0.000000
    24  H    3.465660   4.345648   1.612612   0.000000
    25  H    0.959803   1.537727   2.911318   3.728747   0.000000
    26  H    4.630222   5.008942   4.631112   3.940497   5.052865
    27  H    4.652432   5.283223   4.083273   2.946992   4.928916
    28  N    5.687797   6.389800   5.869944   4.891748   5.191103
    29  C    3.443323   4.149551   4.094236   3.721136   2.821311
    30  O    3.167496   3.932658   3.464307   2.859956   2.870994
    31  O    2.871603   3.472595   4.005290   4.142718   2.009964
    32  H    3.656040   4.147517   4.849620   5.009788   2.723961
    33  H    6.648560   7.318724   6.875745   5.867998   6.109356
    34  H    5.800330   6.594591   5.549109   4.387693   5.381026
    35  H    5.466355   6.100043   5.782590   4.805523   5.088108
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.533423   0.000000
    28  N    5.095496   4.198161   0.000000
    29  C    4.708272   4.062169   2.415033   0.000000
    30  O    3.592036   2.889704   2.614592   1.197381   0.000000
    31  O    5.472244   5.008874   3.640893   1.314557   2.180973
    32  H    6.353397   5.880830   3.894167   1.928193   3.004976
    33  H    5.886231   5.026404   1.014965   3.309349   3.617084
    34  H    5.060995   3.912679   1.015791   2.724503   2.685697
    35  H    4.278375   3.565314   1.015448   2.552935   2.420794
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957859   0.000000
    33  H    4.442948   4.537229   0.000000
    34  H    3.969940   4.320298   1.639481   0.000000
    35  H    3.812314   4.213112   1.641273   1.631504   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.57D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.802328   -1.677808   -0.338292
      2          6           0        4.086692   -0.445384    0.188320
      3          1           0        5.773682   -1.762955    0.133132
      4          1           0        4.968585   -1.590570   -1.404471
      5          1           0        4.230835   -2.579131   -0.149338
      6          1           0        4.664562    0.447300   -0.024591
      7          6           0       -3.145369   -2.831569   -0.199408
      8          6           0       -2.536695   -1.547292    0.348528
      9          1           0       -3.277720   -2.778856   -1.275051
     10          1           0       -4.103032   -3.056305    0.258413
     11          1           0       -2.488181   -3.661809    0.029304
     12          6           0       -3.349498   -0.298878    0.049295
     13          7           0       -1.167548   -1.318455   -0.137186
     14          1           0       -2.490256   -1.602580    1.432839
     15          8           0       -4.652430   -0.354517    0.193312
     16          1           0       -4.965986   -1.220527    0.449050
     17          8           0       -2.832546    0.736490   -0.278253
     18         29           0       -0.555855    0.625024   -0.034566
     19         17           0       -0.057658    2.827781    0.078859
     20          8           0       -0.736276    0.519077    2.036598
     21          8           0       -0.197972    0.509794   -2.084256
     22          1           0       -0.478950    1.283103   -2.570107
     23          1           0       -1.109900   -1.558618   -1.117491
     24          1           0       -0.535801   -1.944459    0.339236
     25          1           0        0.725770    0.365959   -2.301590
     26          1           0       -0.714932    1.389484    2.432142
     27          1           0       -0.129036   -0.023712    2.536971
     28          7           0        3.949204   -0.515824    1.670749
     29          6           0        2.695002   -0.241840   -0.374806
     30          8           0        1.727713   -0.196386    0.329471
     31          8           0        2.578309   -0.100202   -1.676490
     32          1           0        3.402154   -0.122077   -2.164644
     33          1           0        4.859528   -0.474446    2.117686
     34          1           0        3.498287   -1.375940    1.968583
     35          1           0        3.389640    0.250710    2.031925
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5938216      0.2203795      0.1953377
 Leave Link  202 at Thu Mar  4 14:57:04 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.3204680427 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2634
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.61D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     163
 GePol: Fraction of low-weight points (<1% of avg)   =       6.19%
 GePol: Cavity surface area                          =    348.949 Ang**2
 GePol: Cavity volume                                =    365.922 Ang**3
 Leave Link  301 at Thu Mar  4 14:57:04 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.98D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   536   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 14:57:06 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 14:57:06 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988    0.004536   -0.000350    0.001559 Ang=   0.55 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77584030426    
 Leave Link  401 at Thu Mar  4 14:57:17 2021, MaxMem=   805306368 cpu:        43.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20813868.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2633.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.64D-15 for   1812    245.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2633.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.72D-13 for   1441   1428.
 E= -2901.19935811030    
 DIIS: error= 6.15D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19935811030     IErMin= 1 ErrMin= 6.15D-04
 ErrMax= 6.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 1.94D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.15D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=2.33D-04 MaxDP=1.76D-02              OVMax= 4.88D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.31D-04    CP:  9.98D-01
 E= -2901.20005051702     Delta-E=       -0.000692406717 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20005051702     IErMin= 2 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-05 BMatP= 1.94D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
 Coeff-Com: -0.123D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.123D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.15D-05 MaxDP=2.39D-03 DE=-6.92D-04 OVMax= 1.12D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.70D-05    CP:  9.98D-01  1.07D+00
 E= -2901.20007353494     Delta-E=       -0.000023017920 Rises=F Damp=F
 DIIS: error= 4.52D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20007353494     IErMin= 3 ErrMin= 4.52D-05
 ErrMax= 4.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 5.01D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.554D-01 0.409D+00 0.646D+00
 Coeff:     -0.554D-01 0.409D+00 0.646D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.64D-06 MaxDP=6.23D-04 DE=-2.30D-05 OVMax= 3.53D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.28D-06    CP:  9.98D-01  1.07D+00  9.45D-01
 E= -2901.20007562794     Delta-E=       -0.000002093000 Rises=F Damp=F
 DIIS: error= 3.63D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20007562794     IErMin= 4 ErrMin= 3.63D-05
 ErrMax= 3.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 1.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.506D-03-0.469D-01 0.285D+00 0.762D+00
 Coeff:      0.506D-03-0.469D-01 0.285D+00 0.762D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.89D-06 MaxDP=3.35D-04 DE=-2.09D-06 OVMax= 2.59D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.18D-06    CP:  9.98D-01  1.07D+00  1.01D+00  9.21D-01
 E= -2901.20007624385     Delta-E=       -0.000000615905 Rises=F Damp=F
 DIIS: error= 3.21D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20007624385     IErMin= 5 ErrMin= 3.21D-05
 ErrMax= 3.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 2.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.364D-02-0.486D-01 0.958D-01 0.365D+00 0.584D+00
 Coeff:      0.364D-02-0.486D-01 0.958D-01 0.365D+00 0.584D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.05D-07 MaxDP=1.38D-04 DE=-6.16D-07 OVMax= 1.56D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.28D-07    CP:  9.98D-01  1.07D+00  1.02D+00  9.92D-01  9.22D-01
 E= -2901.20007639794     Delta-E=       -0.000000154096 Rises=F Damp=F
 DIIS: error= 3.06D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20007639794     IErMin= 6 ErrMin= 3.06D-05
 ErrMax= 3.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 3.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.935D-03-0.401D-02-0.359D-01-0.670D-01 0.141D+00 0.965D+00
 Coeff:      0.935D-03-0.401D-02-0.359D-01-0.670D-01 0.141D+00 0.965D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.03D-07 MaxDP=5.98D-05 DE=-1.54D-07 OVMax= 2.50D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.34D-07    CP:  9.98D-01  1.07D+00  1.03D+00  1.00D+00  1.01D+00
                    CP:  1.50D+00
 E= -2901.20007656558     Delta-E=       -0.000000167637 Rises=F Damp=F
 DIIS: error= 2.74D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20007656558     IErMin= 7 ErrMin= 2.74D-05
 ErrMax= 2.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-08 BMatP= 1.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-02 0.224D-01-0.582D-01-0.198D+00-0.224D+00 0.332D+00
 Coeff-Com:  0.113D+01
 Coeff:     -0.144D-02 0.224D-01-0.582D-01-0.198D+00-0.224D+00 0.332D+00
 Coeff:      0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.16D-07 MaxDP=8.29D-05 DE=-1.68D-07 OVMax= 3.42D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.98D-07    CP:  9.98D-01  1.07D+00  1.03D+00  1.01D+00  1.16D+00
                    CP:  2.04D+00  1.93D+00
 E= -2901.20007676149     Delta-E=       -0.000000195910 Rises=F Damp=F
 DIIS: error= 2.34D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20007676149     IErMin= 8 ErrMin= 2.34D-05
 ErrMax= 2.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-08 BMatP= 8.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-02 0.212D-01 0.142D-02-0.608D-01-0.330D+00-0.933D+00
 Coeff-Com:  0.869D+00 0.143D+01
 Coeff:     -0.213D-02 0.212D-01 0.142D-02-0.608D-01-0.330D+00-0.933D+00
 Coeff:      0.869D+00 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=1.56D-04 DE=-1.96D-07 OVMax= 6.48D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.28D-07    CP:  9.98D-01  1.07D+00  1.02D+00  1.05D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  2.89D+00
 E= -2901.20007704013     Delta-E=       -0.000000278646 Rises=F Damp=F
 DIIS: error= 1.54D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20007704013     IErMin= 9 ErrMin= 1.54D-05
 ErrMax= 1.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 6.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.206D-03-0.936D-02 0.490D-01 0.139D+00 0.466D-01-0.717D+00
 Coeff-Com: -0.637D+00 0.667D+00 0.146D+01
 Coeff:      0.206D-03-0.936D-02 0.490D-01 0.139D+00 0.466D-01-0.717D+00
 Coeff:     -0.637D+00 0.667D+00 0.146D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.80D-06 MaxDP=1.85D-04 DE=-2.79D-07 OVMax= 7.66D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  9.98D-01  1.07D+00  1.02D+00  1.09D+00  1.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20007721833     Delta-E=       -0.000000178200 Rises=F Damp=F
 DIIS: error= 6.15D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20007721833     IErMin=10 ErrMin= 6.15D-06
 ErrMax= 6.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 2.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.995D-03-0.139D-01 0.247D-01 0.961D-01 0.159D+00 0.506D-02
 Coeff-Com: -0.681D+00-0.239D+00 0.754D+00 0.894D+00
 Coeff:      0.995D-03-0.139D-01 0.247D-01 0.961D-01 0.159D+00 0.506D-02
 Coeff:     -0.681D+00-0.239D+00 0.754D+00 0.894D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.48D-07 MaxDP=8.45D-05 DE=-1.78D-07 OVMax= 3.52D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.09D-07    CP:  9.98D-01  1.07D+00  1.02D+00  1.10D+00  1.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
 E= -2901.20007724528     Delta-E=       -0.000000026941 Rises=F Damp=F
 DIIS: error= 1.80D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20007724528     IErMin=11 ErrMin= 1.80D-06
 ErrMax= 1.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 8.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-03-0.106D-02-0.267D-02-0.380D-02 0.199D-01 0.989D-01
 Coeff-Com: -0.747D-02-0.145D+00-0.867D-01 0.139D+00 0.990D+00
 Coeff:      0.141D-03-0.106D-02-0.267D-02-0.380D-02 0.199D-01 0.989D-01
 Coeff:     -0.747D-02-0.145D+00-0.867D-01 0.139D+00 0.990D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=1.41D-05 DE=-2.69D-08 OVMax= 6.00D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.10D-08    CP:  9.98D-01  1.07D+00  1.02D+00  1.10D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.19D+00
 E= -2901.20007724646     Delta-E=       -0.000000001181 Rises=F Damp=F
 DIIS: error= 9.78D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20007724646     IErMin=12 ErrMin= 9.78D-07
 ErrMax= 9.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 6.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.809D-04 0.148D-02-0.420D-02-0.141D-01-0.136D-01 0.336D-01
 Coeff-Com:  0.911D-01-0.236D-01-0.132D+00-0.686D-01 0.376D+00 0.754D+00
 Coeff:     -0.809D-04 0.148D-02-0.420D-02-0.141D-01-0.136D-01 0.336D-01
 Coeff:      0.911D-01-0.236D-01-0.132D+00-0.686D-01 0.376D+00 0.754D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.14D-08 MaxDP=5.75D-06 DE=-1.18D-09 OVMax= 9.31D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.59D-08    CP:  9.98D-01  1.07D+00  1.02D+00  1.10D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.22D+00  1.23D+00
 E= -2901.20007724665     Delta-E=       -0.000000000194 Rises=F Damp=F
 DIIS: error= 8.05D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20007724665     IErMin=13 ErrMin= 8.05D-07
 ErrMax= 8.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-11 BMatP= 2.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.380D-04 0.450D-03-0.317D-03-0.198D-02-0.541D-02-0.110D-01
 Coeff-Com:  0.202D-01 0.180D-01-0.101D-01-0.375D-01-0.866D-01 0.142D+00
 Coeff-Com:  0.973D+00
 Coeff:     -0.380D-04 0.450D-03-0.317D-03-0.198D-02-0.541D-02-0.110D-01
 Coeff:      0.202D-01 0.180D-01-0.101D-01-0.375D-01-0.866D-01 0.142D+00
 Coeff:      0.973D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.28D-08 MaxDP=2.61D-06 DE=-1.94D-10 OVMax= 6.59D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.62D-08    CP:  9.98D-01  1.07D+00  1.02D+00  1.10D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.23D+00  1.37D+00  1.37D+00
 E= -2901.20007724672     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 7.05D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20007724672     IErMin=14 ErrMin= 7.05D-07
 ErrMax= 7.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-11 BMatP= 8.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.343D-04-0.718D-03 0.237D-02 0.759D-02 0.619D-02-0.241D-01
 Coeff-Com: -0.449D-01 0.185D-01 0.743D-01 0.270D-01-0.246D+00-0.395D+00
 Coeff-Com:  0.337D+00 0.124D+01
 Coeff:      0.343D-04-0.718D-03 0.237D-02 0.759D-02 0.619D-02-0.241D-01
 Coeff:     -0.449D-01 0.185D-01 0.743D-01 0.270D-01-0.246D+00-0.395D+00
 Coeff:      0.337D+00 0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.90D-08 MaxDP=3.94D-06 DE=-7.19D-11 OVMax= 1.07D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.62D-08    CP:  9.98D-01  1.07D+00  1.02D+00  1.10D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.23D+00  1.49D+00  1.88D+00  2.07D+00
 E= -2901.20007724707     Delta-E=       -0.000000000353 Rises=F Damp=F
 DIIS: error= 5.62D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20007724707     IErMin=15 ErrMin= 5.62D-07
 ErrMax= 5.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-11 BMatP= 7.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.688D-04-0.955D-03 0.149D-02 0.608D-02 0.104D-01 0.590D-02
 Coeff-Com: -0.483D-01-0.199D-01 0.486D-01 0.666D-01 0.129D-01-0.384D+00
 Coeff-Com: -0.122D+01 0.580D+00 0.194D+01
 Coeff:      0.688D-04-0.955D-03 0.149D-02 0.608D-02 0.104D-01 0.590D-02
 Coeff:     -0.483D-01-0.199D-01 0.486D-01 0.666D-01 0.129D-01-0.384D+00
 Coeff:     -0.122D+01 0.580D+00 0.194D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.17D-08 MaxDP=8.69D-06 DE=-3.53D-10 OVMax= 2.36D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.08D-08    CP:  9.98D-01  1.07D+00  1.02D+00  1.10D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.24D+00  1.70D+00  2.80D+00  3.00D+00  2.97D+00
 E= -2901.20007724727     Delta-E=       -0.000000000192 Rises=F Damp=F
 DIIS: error= 2.98D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20007724727     IErMin=16 ErrMin= 2.98D-07
 ErrMax= 2.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 4.90D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.493D-05 0.241D-03-0.125D-02-0.364D-02-0.999D-03 0.197D-01
 Coeff-Com:  0.170D-01-0.196D-01-0.388D-01 0.773D-03 0.177D+00 0.170D+00
 Coeff-Com: -0.583D+00-0.719D+00 0.540D+00 0.144D+01
 Coeff:     -0.493D-05 0.241D-03-0.125D-02-0.364D-02-0.999D-03 0.197D-01
 Coeff:      0.170D-01-0.196D-01-0.388D-01 0.773D-03 0.177D+00 0.170D+00
 Coeff:     -0.583D+00-0.719D+00 0.540D+00 0.144D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.42D-08 MaxDP=7.65D-06 DE=-1.92D-10 OVMax= 2.03D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.39D-08    CP:  9.98D-01  1.07D+00  1.02D+00  1.10D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.25D+00  1.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.21D+00
 E= -2901.20007724741     Delta-E=       -0.000000000139 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20007724741     IErMin=17 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-12 BMatP= 1.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-04 0.350D-03-0.970D-03-0.324D-02-0.293D-02 0.802D-02
 Coeff-Com:  0.197D-01-0.457D-02-0.303D-01-0.156D-01 0.813D-01 0.172D+00
 Coeff-Com:  0.176D-01-0.474D+00-0.212D+00 0.676D+00 0.769D+00
 Coeff:     -0.192D-04 0.350D-03-0.970D-03-0.324D-02-0.293D-02 0.802D-02
 Coeff:      0.197D-01-0.457D-02-0.303D-01-0.156D-01 0.813D-01 0.172D+00
 Coeff:      0.176D-01-0.474D+00-0.212D+00 0.676D+00 0.769D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=2.04D-06 DE=-1.39D-10 OVMax= 4.91D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.36D-09    CP:  9.98D-01  1.07D+00  1.02D+00  1.10D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.25D+00  1.86D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.52D+00  1.29D+00
 E= -2901.20007724742     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.20007724742     IErMin=18 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 5.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.994D-06-0.129D-04 0.143D-03 0.398D-03-0.922D-04-0.317D-02
 Coeff-Com: -0.148D-02 0.357D-02 0.472D-02-0.168D-02-0.271D-01-0.175D-01
 Coeff-Com:  0.118D+00 0.968D-01-0.127D+00-0.223D+00 0.706D-01 0.111D+01
 Coeff:     -0.994D-06-0.129D-04 0.143D-03 0.398D-03-0.922D-04-0.317D-02
 Coeff:     -0.148D-02 0.357D-02 0.472D-02-0.168D-02-0.271D-01-0.175D-01
 Coeff:      0.118D+00 0.968D-01-0.127D+00-0.223D+00 0.706D-01 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.11D-09 MaxDP=6.14D-07 DE=-1.73D-11 OVMax= 1.06D-06

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20007725     A.U. after   18 cycles
            NFock= 18  Conv=0.51D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896916925710D+03 PE=-1.071958901644D+04 EE= 2.989151545439D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 15:17:58 2021, MaxMem=   805306368 cpu:      4963.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 Leave Link  701 at Thu Mar  4 15:18:06 2021, MaxMem=   805306368 cpu:        33.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 15:18:06 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 15:20:23 2021, MaxMem=   805306368 cpu:       547.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.18584804D+00-6.32956017D+00 2.36694046D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000267653    0.000319726   -0.000207886
      2        6           0.000026309   -0.000862537    0.000065265
      3        1           0.000058487    0.000020215   -0.000057112
      4        1          -0.000052554   -0.000172146   -0.000057266
      5        1          -0.000137509    0.000048385    0.000049881
      6        1          -0.000058879   -0.000057454    0.000074215
      7        6          -0.000039055   -0.000023298    0.000007495
      8        6           0.000014604    0.000043375    0.000029269
      9        1           0.000006333    0.000000209    0.000009375
     10        1          -0.000022658   -0.000034189   -0.000020196
     11        1          -0.000018703    0.000000130   -0.000008545
     12        6           0.000084978    0.000002331   -0.000024737
     13        7          -0.000117117   -0.000036913   -0.000070475
     14        1           0.000023763    0.000012400    0.000034977
     15        8          -0.000050302    0.000020521   -0.000006373
     16        1           0.000018223    0.000025765    0.000008765
     17        8          -0.000048228    0.000012920    0.000000602
     18       29          -0.000031977    0.000305457    0.000050677
     19       17          -0.000002133   -0.000023264    0.000018197
     20        8           0.000049942   -0.000071873    0.000170304
     21        8          -0.000034872    0.000074958    0.000120823
     22        1          -0.000021392   -0.000106969   -0.000092743
     23        1          -0.000027029   -0.000061819   -0.000010751
     24        1           0.000022460   -0.000028722    0.000011613
     25        1           0.000282845   -0.000216515    0.000061691
     26        1           0.000010068   -0.000081015   -0.000108880
     27        1           0.000020705    0.000116845   -0.000212165
     28        7          -0.000161773   -0.000133396   -0.000176559
     29        6           0.000333635    0.000454934    0.000326364
     30        8          -0.000048655    0.000136987   -0.000223801
     31        8          -0.000343517    0.000376472    0.000000635
     32        1          -0.000030913   -0.000006882   -0.000041055
     33        1          -0.000001238    0.000135627    0.000133294
     34        1           0.000023162   -0.000139033    0.000061351
     35        1           0.000005340   -0.000051233    0.000083752
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000862537 RMS     0.000150640
 Leave Link  716 at Thu Mar  4 15:20:23 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000603805 RMS     0.000130750
 Search for a local minimum.
 Step number  11 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13075D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     11
 DE= -8.12D-06 DEPred=-5.58D-06 R= 1.46D+00
 TightC=F SS=  1.41D+00  RLast= 9.21D-02 DXNew= 1.7741D-01 2.7627D-01
 Trust test= 1.46D+00 RLast= 9.21D-02 DXMaxT set to 1.77D-01
 ITU=  1  0  0  1 -1  1  1  0 -1 -1  0
     Eigenvalues ---   -0.07730   0.00002   0.00349   0.00462   0.00482
     Eigenvalues ---    0.00498   0.00534   0.00710   0.00953   0.01144
     Eigenvalues ---    0.01486   0.01512   0.01563   0.01961   0.02111
     Eigenvalues ---    0.02399   0.02687   0.02814   0.03690   0.04020
     Eigenvalues ---    0.04064   0.04342   0.04677   0.04834   0.05223
     Eigenvalues ---    0.05402   0.05518   0.05594   0.05599   0.05780
     Eigenvalues ---    0.05796   0.06025   0.06227   0.06654   0.08377
     Eigenvalues ---    0.09649   0.10085   0.11309   0.11787   0.12133
     Eigenvalues ---    0.12245   0.12884   0.13209   0.13476   0.15175
     Eigenvalues ---    0.15521   0.15788   0.15945   0.15972   0.15982
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16002   0.16015
     Eigenvalues ---    0.16029   0.16211   0.16690   0.17021   0.17723
     Eigenvalues ---    0.18172   0.19621   0.20202   0.23881   0.24126
     Eigenvalues ---    0.24391   0.25081   0.25438   0.29534   0.30127
     Eigenvalues ---    0.30220   0.31131   0.33682   0.33923   0.35197
     Eigenvalues ---    0.35393   0.35402   0.35473   0.35540   0.35595
     Eigenvalues ---    0.35670   0.35699   0.41682   0.45101   0.45187
     Eigenvalues ---    0.45779   0.45968   0.46121   0.52504   0.56042
     Eigenvalues ---    0.56237   0.56267   0.56398   0.57016   0.63952
     Eigenvalues ---    0.65178   0.72198   1.03540   1.04034
 Eigenvalue     1 is  -7.73D-02 should be greater than     0.000000 Eigenvector:
                          D73       D75       D72       A9        D74
   1                   -0.52394  -0.34067  -0.22307   0.21719  -0.18504
                          D71       A53       D16       D70       D19
   1                    0.17210   0.16701   0.14243   0.13755  -0.13445
 Eigenvalue     2 is   2.14D-05 Eigenvector:
                          D23       D12       D11       D63       D21
   1                    0.25270   0.24890   0.23393   0.23195   0.23074
                          D10       D19       D15       D24       D14
   1                    0.23058   0.22798   0.21806   0.20786   0.20308
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-7.73272165D-02 EMin=-7.72999728D-02
 I=     1 Eig=   -7.73D-02 Dot1= -6.44D-04
 I=     1 Stepn= -4.44D-01 RXN=   4.44D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  6.44D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  4.44D-01 in eigenvector direction(s).  Step.Grad=  6.38D-05.
 Skip linear search -- no minimum in search direction.
 Maximum step size (   0.177) exceeded in Quadratic search.
    -- Step size not scaled.
 Iteration  1 RMS(Cart)=  0.25753441 RMS(Int)=  0.01075687
 Iteration  2 RMS(Cart)=  0.04085843 RMS(Int)=  0.00070567
 Iteration  3 RMS(Cart)=  0.00093493 RMS(Int)=  0.00062760
 Iteration  4 RMS(Cart)=  0.00000055 RMS(Int)=  0.00062760
 ITry= 1 IFail=0 DXMaxC= 9.63D-01 DCOld= 1.00D+10 DXMaxT= 1.77D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87109   0.00025   0.00000   0.03374   0.03374   2.90484
    R2        2.04669  -0.00008   0.00000  -0.01003  -0.01003   2.03665
    R3        2.04579   0.00008   0.00000   0.00618   0.00618   2.05197
    R4        2.04814  -0.00001   0.00000  -0.00173  -0.00173   2.04641
    R5        2.04942   0.00006   0.00000   0.00546   0.00546   2.05488
    R6        2.81655   0.00007   0.00000   0.00362   0.00362   2.82017
    R7        2.86301  -0.00010   0.00000   0.00071   0.00071   2.86372
    R8        2.87840  -0.00010   0.00000  -0.01132  -0.01132   2.86708
    R9        2.05042  -0.00001   0.00000  -0.00158  -0.00158   2.04884
   R10        2.05035  -0.00003   0.00000  -0.00355  -0.00355   2.04680
   R11        2.04711   0.00000   0.00000  -0.00087  -0.00087   2.04624
   R12        2.87134   0.00000   0.00000  -0.00868  -0.00868   2.86266
   R13        2.77915   0.00000   0.00000  -0.00163  -0.00163   2.77751
   R14        2.05359   0.00003   0.00000   0.00267   0.00267   2.05625
   R15        2.47941  -0.00003   0.00000   0.00112   0.00112   2.48053
   R16        2.27280   0.00002   0.00000   0.00057   0.00057   2.27337
   R17        3.85514  -0.00023   0.00000  -0.04609  -0.04609   3.80905
   R18        1.91040   0.00000   0.00000  -0.00113  -0.00113   1.90927
   R19        1.90662  -0.00003   0.00000  -0.00194  -0.00194   1.90469
   R20        1.80634   0.00002   0.00000   0.00089   0.00089   1.80722
   R21        4.27312   0.00003   0.00000   0.00196   0.00196   4.27509
   R22        3.93385  -0.00014   0.00000  -0.04044  -0.04044   3.89341
   R23        3.93798  -0.00012   0.00000  -0.02725  -0.02725   3.91073
   R24        1.80715   0.00003   0.00000   0.00167   0.00167   1.80882
   R25        1.80638  -0.00005   0.00000  -0.00460  -0.00460   1.80177
   R26        1.80566   0.00013   0.00000   0.00947   0.00947   1.81513
   R27        1.81377  -0.00017   0.00000  -0.00877  -0.00877   1.80500
   R28        3.79828   0.00017   0.00000   0.04134   0.04134   3.83963
   R29        1.91801   0.00005   0.00000   0.00638   0.00638   1.92439
   R30        1.91957  -0.00008   0.00000   0.00052   0.00052   1.92009
   R31        1.91892   0.00006   0.00000   0.00613   0.00613   1.92505
   R32        2.26272  -0.00017   0.00000  -0.01455  -0.01455   2.24817
   R33        2.48415   0.00001   0.00000   0.01216   0.01216   2.49631
   R34        1.81009   0.00005   0.00000  -0.00002  -0.00002   1.81007
    A1        1.91277   0.00005   0.00000   0.00687   0.00673   1.91950
    A2        1.92658  -0.00020   0.00000  -0.01544  -0.01552   1.91106
    A3        1.94527   0.00019   0.00000   0.03721   0.03707   1.98234
    A4        1.87263   0.00001   0.00000  -0.02033  -0.02041   1.85223
    A5        1.90884  -0.00012   0.00000  -0.02283  -0.02301   1.88583
    A6        1.89620   0.00007   0.00000   0.01213   0.01205   1.90824
    A7        1.92694   0.00007   0.00000   0.00848   0.00871   1.93565
    A8        1.92822   0.00027   0.00000   0.04098   0.04184   1.97005
    A9        1.99635  -0.00053   0.00000  -0.09633  -0.09648   1.89986
   A10        1.85805  -0.00020   0.00000  -0.02582  -0.02666   1.83139
   A11        1.88168   0.00018   0.00000   0.03796   0.03752   1.91920
   A12        1.86639   0.00024   0.00000   0.03944   0.04032   1.90670
   A13        1.94378  -0.00001   0.00000  -0.00098  -0.00100   1.94279
   A14        1.95580  -0.00004   0.00000  -0.00870  -0.00872   1.94708
   A15        1.90480   0.00001   0.00000   0.00317   0.00318   1.90797
   A16        1.89727   0.00001   0.00000  -0.00185  -0.00188   1.89539
   A17        1.89709   0.00001   0.00000   0.00237   0.00237   1.89946
   A18        1.86255   0.00003   0.00000   0.00659   0.00661   1.86915
   A19        1.99122   0.00000   0.00000   0.00619   0.00612   1.99734
   A20        1.96537   0.00002   0.00000   0.00612   0.00601   1.97138
   A21        1.91040   0.00000   0.00000   0.00254   0.00241   1.91281
   A22        1.88086  -0.00005   0.00000  -0.03066  -0.03061   1.85025
   A23        1.83502   0.00000   0.00000   0.00061   0.00071   1.83573
   A24        1.87305   0.00002   0.00000   0.01555   0.01548   1.88853
   A25        2.06548   0.00003   0.00000   0.00442   0.00428   2.06976
   A26        2.13059  -0.00007   0.00000  -0.02071  -0.02086   2.10973
   A27        2.08660   0.00004   0.00000   0.01723   0.01709   2.10369
   A28        1.99409  -0.00018   0.00000  -0.04127  -0.04129   1.95280
   A29        1.91387   0.00007   0.00000   0.00981   0.00949   1.92336
   A30        1.90756   0.00006   0.00000   0.01155   0.01164   1.91920
   A31        1.83175  -0.00001   0.00000  -0.00233  -0.00246   1.82929
   A32        1.96015   0.00008   0.00000   0.01988   0.01996   1.98010
   A33        1.84916  -0.00001   0.00000   0.00512   0.00498   1.85414
   A34        1.97527   0.00003   0.00000   0.01036   0.01036   1.98563
   A35        1.54637   0.00008   0.00000  -0.01029  -0.01059   1.53578
   A36        1.52011  -0.00015   0.00000  -0.01066  -0.01083   1.50928
   A37        1.58956  -0.00003   0.00000   0.00705   0.00698   1.59654
   A38        1.63621   0.00009   0.00000   0.01128   0.01133   1.64753
   A39        1.94257  -0.00011   0.00000  -0.03008  -0.03068   1.91189
   A40        2.08823  -0.00024   0.00000  -0.05677  -0.05727   2.03096
   A41        1.86099   0.00020   0.00000   0.03867   0.03774   1.89873
   A42        1.98764   0.00016   0.00000  -0.00040  -0.00051   1.98713
   A43        1.97827  -0.00003   0.00000  -0.00248  -0.00251   1.97576
   A44        1.86414  -0.00013   0.00000  -0.02029  -0.02030   1.84384
   A45        2.58941   0.00014   0.00000   0.04347   0.04347   2.63288
   A46        1.93191   0.00015   0.00000   0.03919   0.03891   1.97082
   A47        1.95260   0.00006   0.00000   0.01485   0.01473   1.96733
   A48        1.94865   0.00004   0.00000   0.00089   0.00077   1.94942
   A49        1.87921  -0.00012   0.00000  -0.03189  -0.03214   1.84707
   A50        1.88267  -0.00006   0.00000  -0.00882  -0.00907   1.87360
   A51        1.86532  -0.00008   0.00000  -0.01806  -0.01802   1.84730
   A52        2.12768   0.00044   0.00000   0.05414   0.05303   2.18071
   A53        2.05338  -0.00060   0.00000  -0.07407  -0.07510   1.97828
   A54        2.10206   0.00016   0.00000   0.01903   0.01807   2.12012
   A55        1.99848   0.00000   0.00000   0.00252  -0.00143   1.99705
   A56        2.26468  -0.00006   0.00000  -0.01957  -0.02346   2.24121
   A57        2.01067   0.00001   0.00000  -0.00416  -0.00826   2.00242
   A58        3.15632  -0.00005   0.00000   0.00061   0.00049   3.15681
   A59        3.22577   0.00006   0.00000   0.01833   0.01830   3.24408
   A60        3.06039  -0.00003   0.00000  -0.01069  -0.01072   3.04966
   A61        3.03390   0.00006   0.00000   0.04755   0.04776   3.08167
    D1        1.04306  -0.00001   0.00000  -0.00810  -0.00833   1.03473
    D2       -1.00754   0.00003   0.00000  -0.00668  -0.00710  -1.01464
    D3       -3.11431  -0.00011   0.00000  -0.02104  -0.02047  -3.13477
    D4       -1.01578   0.00007   0.00000   0.02186   0.02166  -0.99412
    D5       -3.06639   0.00011   0.00000   0.02329   0.02290  -3.04349
    D6        1.11003  -0.00003   0.00000   0.00893   0.00953   1.11956
    D7       -3.12465   0.00000   0.00000  -0.00783  -0.00801  -3.13267
    D8        1.10792   0.00004   0.00000  -0.00641  -0.00677   1.10115
    D9       -0.99884  -0.00010   0.00000  -0.02077  -0.02015  -1.01899
   D10        1.14702   0.00008   0.00000   0.00402   0.00368   1.15070
   D11       -0.94886   0.00009   0.00000   0.00777   0.00735  -0.94151
   D12       -3.03854   0.00012   0.00000   0.02004   0.01978  -3.01876
   D13       -0.94555  -0.00003   0.00000  -0.01345  -0.01359  -0.95914
   D14       -3.04143  -0.00002   0.00000  -0.00970  -0.00992  -3.05135
   D15        1.15208   0.00001   0.00000   0.00257   0.00250   1.15458
   D16       -2.95353  -0.00025   0.00000  -0.06317  -0.06269  -3.01622
   D17        1.23377  -0.00024   0.00000  -0.05942  -0.05902   1.17475
   D18       -0.85591  -0.00020   0.00000  -0.04715  -0.04659  -0.90250
   D19        2.10997   0.00015   0.00000   0.05963   0.05995   2.16992
   D20       -1.04407   0.00003   0.00000  -0.02320  -0.02363  -1.06770
   D21       -2.02279   0.00001   0.00000   0.03357   0.03325  -1.98954
   D22        1.10636  -0.00011   0.00000  -0.04927  -0.05034   1.05602
   D23       -0.03073  -0.00002   0.00000   0.04118   0.04231   0.01158
   D24        3.09842  -0.00015   0.00000  -0.04165  -0.04127   3.05715
   D25        1.01421  -0.00003   0.00000  -0.01694  -0.01697   0.99724
   D26       -1.13681   0.00002   0.00000   0.01465   0.01467  -1.12214
   D27        3.06453  -0.00002   0.00000  -0.01052  -0.01049   3.05403
   D28       -1.11536  -0.00001   0.00000  -0.00763  -0.00768  -1.12304
   D29        3.01680   0.00005   0.00000   0.02396   0.02397   3.04077
   D30        0.93496   0.00000   0.00000  -0.00121  -0.00120   0.93376
   D31        3.10874  -0.00002   0.00000  -0.01254  -0.01257   3.09617
   D32        0.95772   0.00003   0.00000   0.01905   0.01907   0.97679
   D33       -1.12413  -0.00001   0.00000  -0.00612  -0.00610  -1.13023
   D34        0.75186   0.00001   0.00000  -0.01761  -0.01756   0.73431
   D35       -2.42419   0.00001   0.00000   0.01456   0.01443  -2.40976
   D36        2.94804   0.00000   0.00000  -0.02915  -0.02908   2.91897
   D37       -0.22800  -0.00001   0.00000   0.00301   0.00291  -0.22509
   D38       -1.34134   0.00001   0.00000  -0.02468  -0.02454  -1.36588
   D39        1.76579   0.00000   0.00000   0.00749   0.00745   1.77324
   D40        2.76678  -0.00006   0.00000  -0.03066  -0.03068   2.73610
   D41        0.71640   0.00002   0.00000  -0.00822  -0.00820   0.70820
   D42       -1.30356  -0.00005   0.00000  -0.02640  -0.02645  -1.33001
   D43        0.55539  -0.00004   0.00000  -0.01978  -0.01985   0.53553
   D44       -1.49500   0.00004   0.00000   0.00266   0.00263  -1.49237
   D45        2.76823  -0.00002   0.00000  -0.01552  -0.01562   2.75261
   D46       -1.41296  -0.00004   0.00000  -0.01342  -0.01334  -1.42630
   D47        2.81984   0.00005   0.00000   0.00902   0.00915   2.82899
   D48        0.79988  -0.00002   0.00000  -0.00916  -0.00910   0.79078
   D49       -0.04062   0.00000   0.00000   0.01257   0.01284  -0.02779
   D50        3.13453   0.00001   0.00000  -0.01800  -0.01827   3.11627
   D51        1.10770   0.00000   0.00000  -0.01483  -0.01499   1.09271
   D52       -2.14807   0.00005   0.00000   0.03027   0.03009  -2.11798
   D53       -3.07857  -0.00003   0.00000  -0.02783  -0.02772  -3.10628
   D54       -0.05116   0.00003   0.00000   0.01727   0.01737  -0.03379
   D55       -1.07764   0.00000   0.00000  -0.01352  -0.01345  -1.09109
   D56        1.94977   0.00005   0.00000   0.03158   0.03164   1.98141
   D57       -2.89601   0.00000   0.00000  -0.00135  -0.00077  -2.89678
   D58        1.20341   0.00003   0.00000   0.02167   0.02095   1.22436
   D59        0.16336  -0.00002   0.00000  -0.01174  -0.01110   0.15227
   D60       -2.02040   0.00001   0.00000   0.01128   0.01063  -2.00977
   D61       -0.49850  -0.00002   0.00000  -0.00899  -0.00917  -0.50767
   D62        1.64752  -0.00006   0.00000  -0.02272  -0.02305   1.62447
   D63       -2.67019  -0.00003   0.00000  -0.00693  -0.00650  -2.67670
   D64       -0.52418  -0.00007   0.00000  -0.02066  -0.02039  -0.54457
   D65        2.40712  -0.00004   0.00000  -0.00685  -0.00696   2.40016
   D66       -1.74010  -0.00011   0.00000  -0.03654  -0.03655  -1.77664
   D67       -0.65327  -0.00001   0.00000   0.00385   0.00376  -0.64950
   D68        1.48270  -0.00008   0.00000  -0.02584  -0.02582   1.45688
   D69        0.19806  -0.00027   0.00000  -0.04343  -0.04355   0.15451
   D70        2.40120  -0.00018   0.00000  -0.06101  -0.06088   2.34031
   D71       -0.08037  -0.00031   0.00000  -0.07633  -0.07532  -0.15569
   D72       -3.06641   0.00014   0.00000   0.09894   0.09793  -2.96849
   D73       -3.02904   0.00055   0.00000   0.23238   0.23174  -2.79730
   D74       -0.01946   0.00015   0.00000   0.08207   0.08146   0.06200
   D75        0.10030   0.00043   0.00000   0.15110   0.15171   0.25201
   D76        3.10988   0.00003   0.00000   0.00078   0.00143   3.11131
         Item               Value     Threshold  Converged?
 Maximum Force            0.000604     0.000450     NO 
 RMS     Force            0.000131     0.000300     YES
 Maximum Displacement     0.962951     0.001800     NO 
 RMS     Displacement     0.286950     0.001200     NO 
 Predicted change in Energy=-8.212519D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 15:20:23 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.017938    1.472427   -0.445120
      2          6           0       -4.239685    0.295232    0.164334
      3          1           0       -6.053376    1.421274   -0.150501
      4          1           0       -5.008135    1.391535   -1.527913
      5          1           0       -4.633929    2.442385   -0.154561
      6          1           0       -4.655181   -0.655131   -0.162158
      7          6           0        3.430761    2.764617   -0.361003
      8          6           0        2.703400    1.599379    0.283236
      9          1           0        3.497810    2.641468   -1.436096
     10          1           0        4.431793    2.877929    0.036804
     11          1           0        2.897404    3.682336   -0.146920
     12          6           0        3.319609    0.244068    0.003579
     13          7           0        1.297740    1.499609   -0.134457
     14          1           0        2.729585    1.706378    1.365768
     15          8           0        4.626382    0.127456    0.045691
     16          1           0        5.080698    0.947741    0.233629
     17          8           0        2.628912   -0.707838   -0.249519
     18         29           0        0.578366   -0.370015    0.088941
     19         17           0       -0.029731   -2.535137    0.334643
     20          8           0        0.910502   -0.178162    2.113226
     21          8           0        0.185631   -0.324461   -1.942410
     22          1           0        0.412409   -1.137840   -2.400228
     23          1           0        1.212858    1.692645   -1.122549
     24          1           0        0.747909    2.200043    0.337745
     25          1           0       -0.733855   -0.162956   -2.144401
     26          1           0        0.856162   -1.038349    2.529562
     27          1           0        0.339681    0.425833    2.580597
     28          7           0       -4.317671    0.257460    1.654189
     29          6           0       -2.787728    0.397298   -0.257438
     30          8           0       -1.861877    0.428713    0.488992
     31          8           0       -2.616996    0.334472   -1.565842
     32          1           0       -3.427621    0.287494   -2.073926
     33          1           0       -5.258335    0.072242    1.997509
     34          1           0       -4.032983    1.132837    2.084372
     35          1           0       -3.705454   -0.456644    2.045315
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.537173   0.000000
     3  H    1.077751   2.157908   0.000000
     4  H    1.085855   2.157799   1.729357   0.000000
     5  H    1.082916   2.206216   1.748575   1.769298   0.000000
     6  H    2.176733   1.087394   2.503306   2.485701   3.097599
     7  C    8.547359   8.075245   9.581114   8.629137   8.073765
     8  C    7.756654   7.065506   8.769320   7.924092   7.398562
     9  H    8.652552   8.242271   9.714256   8.597783   8.234509
    10  H    9.565830   9.048819  10.587525   9.683489   9.078195
    11  H    8.223458   7.906161   9.231948   8.345805   7.632726
    12  C    8.439483   7.561176   9.447877   8.544792   8.253264
    13  N    6.323372   5.674757   7.351550   6.458905   6.006157
    14  H    7.959784   7.211484   8.917441   8.267094   7.554763
    15  O    9.750013   8.868448  10.759632   9.843681   9.547374
    16  H   10.135011   9.343452  11.150757  10.251075   9.836596
    17  O    7.954001   6.953779   8.940081   8.022852   7.917183
    18  Cu   5.915948   4.864345   6.873576   6.076699   5.927639
    19  Cl   6.445992   5.075796   7.223078   6.608508   6.798065
    20  O    6.664531   5.526907   7.495215   7.124052   6.538413
    21  O    5.705070   4.940224   6.721885   5.485586   5.837808
    22  H    6.334399   5.502059   7.308673   6.044912   6.582291
    23  H    6.271381   5.773998   7.335984   6.241453   5.973610
    24  H    5.864068   5.341766   6.863114   6.104622   5.409739
    25  H    4.890337   4.222681   5.897687   4.589768   5.094884
    26  H    7.046827   5.774114   7.808597   7.533752   7.032860
    27  H    6.241347   5.179380   7.022890   6.812605   6.023651
    28  N    2.524602   1.492372   2.761167   3.447991   2.854032
    29  C    2.482935   1.515417   3.424094   2.744599   2.757068
    30  O    3.452915   2.403579   4.354629   3.859258   3.486160
    31  O    2.883658   2.372376   3.872083   2.614644   3.240838
    32  H    2.566356   2.381032   3.446680   2.003761   3.127730
    33  H    2.825729   2.109005   2.658181   3.772498   3.261728
    34  H    2.735651   2.104959   3.026523   3.750527   2.662494
    35  H    3.412652   2.094949   3.723026   4.228559   3.755781
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.781611   0.000000
     8  C    7.709080   1.517194   0.000000
     9  H    8.886042   1.084198   2.161744   0.000000
    10  H    9.751677   1.083123   2.163969   1.760021   0.000000
    11  H    8.709500   1.082825   2.135739   1.762348   1.742176
    12  C    8.027036   2.549204   1.514856   2.802132   2.859245
    13  N    6.330951   2.490251   1.469797   2.799717   3.428030
    14  H    7.902282   2.143188   1.088122   3.052049   2.456866
    15  O    9.316816   2.923958   2.433278   3.128837   2.757363
    16  H    9.874876   2.525256   2.465489   2.856961   2.045836
    17  O    7.284808   3.565576   2.369098   3.657977   4.023690
    18  Cu   5.247319   4.261987   2.903797   4.462950   5.039917
    19  Cl   5.017571   6.367599   4.956498   6.509708   7.021053
    20  O    6.031725   4.597115   3.118173   5.219402   5.103990
    21  O    5.168375   4.751224   3.872186   4.474776   5.674723
    22  H    5.560794   5.338358   4.465646   4.973170   6.182312
    23  H    6.392830   2.578405   2.051011   2.493909   3.620848
    24  H    6.131501   2.829256   2.046391   3.302018   3.757805
    25  H    4.421348   5.393999   4.562233   5.125766   6.378759
    26  H    6.145495   5.426461   3.926306   6.020448   5.859711
    27  H    5.799986   4.865974   3.498892   5.569258   5.406389
    28  N    2.060547   8.389579   7.278440   8.735851   9.275554
    29  C    2.145709   6.654663   5.647107   6.777427   7.639476
    30  O    3.066148   5.847304   4.717473   6.109704   6.768561
    31  O    2.665303   6.628168   5.772841   6.536812   7.663098
    32  H    2.459736   7.490504   6.698259   7.342317   8.540253
    33  H    2.357335   9.397439   8.286140   9.749905  10.276907
    34  H    2.937833   8.021848   6.988606   8.448817   8.882022
    35  H    2.411290   8.190999   6.957411   8.579367   9.020437
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.467361   0.000000
    13  N    2.706174   2.383986   0.000000
    14  H    2.494153   2.083755   2.084133   0.000000
    15  O    3.957731   1.312642   3.604874   2.798828   0.000000
    16  H    3.519887   1.910370   3.840680   2.717536   0.956342
    17  O    4.399573   1.203015   2.580325   2.906497   2.185120
    18  Cu   4.674946   2.810480   2.015663   3.251068   4.078698
    19  Cl   6.888903   4.364820   4.273336   5.164058   5.371432
    20  O    4.894843   3.229967   2.831422   2.723830   4.263316
    21  O    5.160612   3.732548   2.798698   4.641126   4.886414
    22  H    5.872537   4.017433   3.587989   5.257529   5.033991
    23  H    2.783598   2.793732   1.010343   2.914168   3.932779
    24  H    2.655639   3.248252   1.007917   2.286390   4.407206
    25  H    5.653516   4.605438   3.306263   5.273625   5.797671
    26  H    5.797852   3.754165   3.705835   3.521030   4.662968
    27  H    4.958438   3.943860   3.072847   2.971068   4.989046
    28  N    8.187250   7.813624   6.022875   7.200442   9.088468
    29  C    6.566918   6.114832   4.233351   5.898240   7.425209
    30  O    5.800103   5.207448   3.393918   4.845894   6.510359
    31  O    6.605311   6.141216   4.327997   6.249992   7.423370
    32  H    7.432647   7.059959   5.249742   7.194159   8.329788
    33  H    9.173191   8.808314   7.040225   8.177797  10.075727
    34  H    7.714199   7.692868   5.785700   6.824784   8.952743
    35  H    8.095355   7.349231   5.797437   6.822769   8.588315
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.997603   0.000000
    18  Cu   4.693443   2.105568   0.000000
    19  Cl   6.185234   3.278513   2.262278   0.000000
    20  O    4.710741   2.969184   2.060304   3.098826   0.000000
    21  O    5.505935   2.997079   2.069469   3.180949   4.122502
    22  H    5.751502   3.118227   2.610184   3.102812   4.641158
    23  H    4.165848   2.920567   2.474844   4.641290   3.749877
    24  H    4.511337   3.512666   2.587634   4.798610   2.972311
    25  H    6.379475   3.898164   2.598579   3.502669   4.564157
    26  H    5.202169   3.312879   2.545677   2.800509   0.957188
    27  H    5.315815   3.812525   2.626537   3.734718   0.953458
    28  N    9.530153   7.267112   5.178311   5.284527   5.266334
    29  C    7.902927   5.528234   3.469775   4.068941   4.430362
    30  O    6.966631   4.690877   2.598614   3.487835   3.269942
    31  O    7.928978   5.508055   3.666736   4.305861   5.122653
    32  H    8.840375   6.403182   4.599810   5.031313   6.047180
    33  H   10.524893   8.238102   6.156728   6.074689   6.175001
    34  H    9.301542   7.294928   5.244507   5.704526   5.114450
    35  H    9.080252   6.741925   4.710204   4.556037   4.624848
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.960526   0.000000
    23  H    2.407506   3.206997   0.000000
    24  H    3.447954   4.330187   1.614338   0.000000
    25  H    0.955165   1.526358   2.877000   3.733689   0.000000
    26  H    4.577967   4.950721   4.574218   3.911900   5.014020
    27  H    4.587403   5.221014   4.010055   2.888747   4.881061
    28  N    5.792571   6.384262   6.352698   5.582719   5.239252
    29  C    3.492983   4.145970   4.293137   4.013086   2.844803
    30  O    3.266692   3.996755   3.694398   3.157763   2.925280
    31  O    2.903570   3.470043   4.087655   4.292619   2.031843
    32  H    3.667067   4.109000   4.941013   5.187393   2.732078
    33  H    6.731798   7.277481   7.364564   6.584628   6.138538
    34  H    6.011272   6.710374   6.173862   5.200631   5.517775
    35  H    5.573147   6.097842   6.232543   5.459508   5.144937
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.553443   0.000000
    28  N    5.404992   4.751579   0.000000
    29  C    4.806910   4.223263   2.452468   0.000000
    30  O    3.701882   3.036722   2.723589   1.189683   0.000000
    31  O    5.542544   5.093451   3.642365   1.320991   2.191216
    32  H    6.426566   5.989682   3.833005   1.929027   3.006667
    33  H    6.237272   5.639397   1.018344   3.360707   3.733447
    34  H    5.368052   4.457161   1.016066   2.752409   2.784732
    35  H    4.623983   4.174735   1.018692   2.621853   2.569976
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957846   0.000000
    33  H    4.443299   4.469276   0.000000
    34  H    3.995806   4.286316   1.622928   0.000000
    35  H    3.853708   4.195126   1.641172   1.623346   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.63D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.948849   -1.574477   -0.228777
      2          6           0        4.205793   -0.276253    0.125319
      3          1           0        5.988573   -1.489223    0.041874
      4          1           0        4.928324   -1.721943   -1.304376
      5          1           0        4.545445   -2.451930    0.261170
      6          1           0        4.639790    0.573716   -0.395857
      7          6           0       -3.526467   -2.604099    0.178969
      8          6           0       -2.764308   -1.348744    0.559859
      9          1           0       -3.603129   -2.707183   -0.897592
     10          1           0       -4.525186   -2.605965    0.598148
     11          1           0       -3.012480   -3.469944    0.577264
     12          6           0       -3.351542   -0.066776    0.006233
     13          7           0       -1.361652   -1.374619    0.121462
     14          1           0       -2.780379   -1.225933    1.640909
     15          8           0       -4.654615    0.089418    0.031397
     16          1           0       -5.125962   -0.661429    0.390078
     17          8           0       -2.641548    0.793041   -0.445282
     18         29           0       -0.595746    0.481324   -0.056764
     19         17           0        0.066165    2.633625   -0.274422
     20          8           0       -0.908676    0.726255    1.964853
     21          8           0       -0.227929    0.001302   -2.035904
     22          1           0       -0.440752    0.706274   -2.652613
     23          1           0       -1.292892   -1.772430   -0.804719
     24          1           0       -0.823052   -1.974430    0.726468
     25          1           0        0.685064   -0.222366   -2.205475
     26          1           0       -0.829172    1.652887    2.191217
     27          1           0       -0.346871    0.219163    2.544779
     28          7           0        4.302030    0.070721    1.573601
     29          6           0        2.747006   -0.427264   -0.256292
     30          8           0        1.829446   -0.277980    0.486097
     31          8           0        2.562550   -0.635531   -1.547654
     32          1           0        3.368074   -0.716738   -2.059519
     33          1           0        5.250751    0.299643    1.864373
     34          1           0        4.001779   -0.687575    2.179594
     35          1           0        3.711464    0.866309    1.810252
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6649197      0.2082526      0.1899905
 Leave Link  202 at Thu Mar  4 15:20:23 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1935.8871674053 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2642
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     161
 GePol: Fraction of low-weight points (<1% of avg)   =       6.09%
 GePol: Cavity surface area                          =    348.155 Ang**2
 GePol: Cavity volume                                =    364.884 Ang**3
 Leave Link  301 at Thu Mar  4 15:20:23 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.79D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   534   534   534   534 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 15:20:24 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 15:20:25 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996376    0.084254   -0.001581    0.011573 Ang=   9.76 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.76735630052    
 Leave Link  401 at Thu Mar  4 15:20:35 2021, MaxMem=   805306368 cpu:        43.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20940492.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.88D-15 for   2639.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.85D-15 for   1984    496.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.99D-15 for   2639.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.19D-11 for   1838   1813.
 E= -2901.03110157726    
 DIIS: error= 1.00D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.03110157726     IErMin= 1 ErrMin= 1.00D-02
 ErrMax= 1.00D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-01 BMatP= 4.24D-01
 IDIUse=3 WtCom= 9.00D-01 WtEn= 1.00D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=4.84D-03 MaxDP=3.23D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.84D-03    CP:  9.91D-01
 E= -2899.97182664141     Delta-E=        1.059274935853 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.81D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2901.03110157726     IErMin= 1 ErrMin= 1.00D-02
 ErrMax= 7.81D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D+01 BMatP= 4.24D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.968D+00 0.317D-01
 Coeff:      0.968D+00 0.317D-01
 Gap=     0.523 Goal=   None    Shift=    0.000
 Gap=     0.390 Goal=   None    Shift=    0.000
 RMSDP=1.44D-02 MaxDP=2.94D+00 DE= 1.06D+00 OVMax= 1.56D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.36D-03    CP:  1.12D+00  3.84D-01
 E= -2901.18444089089     Delta-E=       -1.212614249478 Rises=F Damp=F
 DIIS: error= 4.63D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18444089089     IErMin= 3 ErrMin= 4.63D-03
 ErrMax= 4.63D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.62D-02 BMatP= 4.24D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.708D-01 0.377D-01 0.103D+01
 Coeff:     -0.708D-01 0.377D-01 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=5.66D-04 MaxDP=8.07D-02 DE=-1.21D+00 OVMax= 1.98D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.61D-04    CP:  1.10D+00  4.12D-01  9.73D-01
 E= -2901.19054250647     Delta-E=       -0.006101615581 Rises=F Damp=F
 DIIS: error= 2.11D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19054250647     IErMin= 4 ErrMin= 2.11D-03
 ErrMax= 2.11D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.07D-03 BMatP= 3.62D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.491D-01 0.492D-02 0.395D+00 0.649D+00
 Coeff:     -0.491D-01 0.492D-02 0.395D+00 0.649D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.42D-04 MaxDP=2.42D-02 DE=-6.10D-03 OVMax= 4.85D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.08D-04    CP:  1.10D+00  4.09D-01  9.87D-01  9.10D-01
 E= -2901.19157291033     Delta-E=       -0.001030403867 Rises=F Damp=F
 DIIS: error= 5.53D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19157291033     IErMin= 5 ErrMin= 5.53D-04
 ErrMax= 5.53D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.07D-04 BMatP= 9.07D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-01-0.213D-02 0.760D-01 0.243D+00 0.696D+00
 Coeff:     -0.128D-01-0.213D-02 0.760D-01 0.243D+00 0.696D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.78D-05 MaxDP=2.11D-03 DE=-1.03D-03 OVMax= 2.90D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.35D-05    CP:  1.10D+00  4.09D-01  9.89D-01  9.44D-01  9.54D-01
 E= -2901.19170876792     Delta-E=       -0.000135857586 Rises=F Damp=F
 DIIS: error= 5.24D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19170876792     IErMin= 6 ErrMin= 5.24D-04
 ErrMax= 5.24D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.54D-05 BMatP= 6.07D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-04-0.613D-03-0.147D-01 0.248D-02 0.212D+00 0.800D+00
 Coeff:     -0.237D-04-0.613D-03-0.147D-01 0.248D-02 0.212D+00 0.800D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.33D-05 MaxDP=4.49D-03 DE=-1.36D-04 OVMax= 2.41D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.67D-05    CP:  1.10D+00  4.09D-01  9.86D-01  9.58D-01  1.03D+00
                    CP:  1.17D+00
 E= -2901.19173838997     Delta-E=       -0.000029622051 Rises=F Damp=F
 DIIS: error= 4.78D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19173838997     IErMin= 7 ErrMin= 4.78D-04
 ErrMax= 4.78D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-05 BMatP= 6.54D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-02 0.252D-04-0.174D-01-0.274D-01 0.832D-02 0.348D+00
 Coeff-Com:  0.687D+00
 Coeff:      0.161D-02 0.252D-04-0.174D-01-0.274D-01 0.832D-02 0.348D+00
 Coeff:      0.687D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.43D-06 MaxDP=1.80D-03 DE=-2.96D-05 OVMax= 2.00D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.96D-06    CP:  1.10D+00  4.09D-01  9.87D-01  9.61D-01  1.05D+00
                    CP:  1.23D+00  8.92D-01
 E= -2901.19175321099     Delta-E=       -0.000014821022 Rises=F Damp=F
 DIIS: error= 4.38D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19175321099     IErMin= 8 ErrMin= 4.38D-04
 ErrMax= 4.38D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.25D-06 BMatP= 2.13D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.588D-03 0.111D-03-0.196D-02-0.794D-02-0.491D-01-0.989D-01
 Coeff-Com:  0.194D+00 0.963D+00
 Coeff:      0.588D-03 0.111D-03-0.196D-02-0.794D-02-0.491D-01-0.989D-01
 Coeff:      0.194D+00 0.963D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.89D-06 MaxDP=8.79D-04 DE=-1.48D-05 OVMax= 2.72D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.17D-06    CP:  1.10D+00  4.09D-01  9.87D-01  9.63D-01  1.06D+00
                    CP:  1.28D+00  1.05D+00  1.51D+00
 E= -2901.19176746199     Delta-E=       -0.000014250997 Rises=F Damp=F
 DIIS: error= 3.87D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19176746199     IErMin= 9 ErrMin= 3.87D-04
 ErrMax= 3.87D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.41D-06 BMatP= 9.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.737D-03 0.529D-05 0.960D-02 0.122D-01-0.235D-01-0.231D+00
 Coeff-Com: -0.309D+00 0.290D+00 0.125D+01
 Coeff:     -0.737D-03 0.529D-05 0.960D-02 0.122D-01-0.235D-01-0.231D+00
 Coeff:     -0.309D+00 0.290D+00 0.125D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.71D-06 MaxDP=9.23D-04 DE=-1.43D-05 OVMax= 4.09D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.29D-06    CP:  1.10D+00  4.09D-01  9.87D-01  9.64D-01  1.07D+00
                    CP:  1.33D+00  1.21D+00  2.32D+00  2.14D+00
 E= -2901.19178485562     Delta-E=       -0.000017393632 Rises=F Damp=F
 DIIS: error= 3.11D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19178485562     IErMin=10 ErrMin= 3.11D-04
 ErrMax= 3.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.04D-06 BMatP= 6.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.464D-03-0.529D-04 0.725D-03 0.138D-02 0.484D-01 0.162D+00
 Coeff-Com: -0.148D+00-0.112D+01-0.198D+00 0.226D+01
 Coeff:     -0.464D-03-0.529D-04 0.725D-03 0.138D-02 0.484D-01 0.162D+00
 Coeff:     -0.148D+00-0.112D+01-0.198D+00 0.226D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=1.86D-03 DE=-1.74D-05 OVMax= 8.26D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.88D-06    CP:  1.10D+00  4.09D-01  9.86D-01  9.65D-01  1.07D+00
                    CP:  1.38D+00  1.38D+00  3.00D+00  3.00D+00  2.87D+00
 E= -2901.19180834996     Delta-E=       -0.000023494335 Rises=F Damp=F
 DIIS: error= 1.59D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19180834996     IErMin=11 ErrMin= 1.59D-04
 ErrMax= 1.59D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-06 BMatP= 4.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.220D-03-0.174D-04-0.631D-02-0.119D-02 0.401D-01 0.185D+00
 Coeff-Com:  0.105D+00-0.499D+00-0.914D+00 0.821D+00 0.127D+01
 Coeff:      0.220D-03-0.174D-04-0.631D-02-0.119D-02 0.401D-01 0.185D+00
 Coeff:      0.105D+00-0.499D+00-0.914D+00 0.821D+00 0.127D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=1.44D-03 DE=-2.35D-05 OVMax= 6.25D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.73D-06    CP:  1.10D+00  4.09D-01  9.86D-01  9.66D-01  1.08D+00
                    CP:  1.39D+00  1.42D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.16D+00
 E= -2901.19181641518     Delta-E=       -0.000008065219 Rises=F Damp=F
 DIIS: error= 4.44D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19181641518     IErMin=12 ErrMin= 4.44D-05
 ErrMax= 4.44D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.39D-07 BMatP= 1.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-03 0.604D-06-0.378D-02-0.640D-03 0.792D-02 0.505D-01
 Coeff-Com:  0.870D-01 0.522D-01-0.380D+00-0.183D+00 0.501D+00 0.868D+00
 Coeff:      0.289D-03 0.604D-06-0.378D-02-0.640D-03 0.792D-02 0.505D-01
 Coeff:      0.870D-01 0.522D-01-0.380D+00-0.183D+00 0.501D+00 0.868D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.69D-06 MaxDP=4.93D-04 DE=-8.07D-06 OVMax= 2.13D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.10D+00  4.09D-01  9.86D-01  9.67D-01  1.08D+00
                    CP:  1.40D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.54D+00  1.34D+00
 E= -2901.19181725630     Delta-E=       -0.000000841121 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19181725630     IErMin=13 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.25D-08 BMatP= 3.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-04 0.278D-05 0.115D-03 0.376D-03-0.370D-02-0.176D-01
 Coeff-Com:  0.180D-02 0.803D-01 0.518D-01-0.150D+00-0.800D-01 0.189D+00
 Coeff-Com:  0.927D+00
 Coeff:      0.182D-04 0.278D-05 0.115D-03 0.376D-03-0.370D-02-0.176D-01
 Coeff:      0.180D-02 0.803D-01 0.518D-01-0.150D+00-0.800D-01 0.189D+00
 Coeff:      0.927D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.00D-06 MaxDP=8.53D-05 DE=-8.41D-07 OVMax= 3.56D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.43D-07    CP:  1.10D+00  4.09D-01  9.86D-01  9.67D-01  1.08D+00
                    CP:  1.40D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.61D+00  1.40D+00  1.22D+00
 E= -2901.19181732584     Delta-E=       -0.000000069542 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19181732584     IErMin=14 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.40D-08 BMatP= 5.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.359D-04 0.359D-05 0.602D-03-0.770D-04-0.186D-02-0.964D-02
 Coeff-Com: -0.143D-01-0.392D-02 0.753D-01 0.164D-01-0.117D+00-0.111D+00
 Coeff-Com:  0.335D+00 0.831D+00
 Coeff:     -0.359D-04 0.359D-05 0.602D-03-0.770D-04-0.186D-02-0.964D-02
 Coeff:     -0.143D-01-0.392D-02 0.753D-01 0.164D-01-0.117D+00-0.111D+00
 Coeff:      0.335D+00 0.831D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.75D-07 MaxDP=2.99D-05 DE=-6.95D-08 OVMax= 9.30D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.18D-07    CP:  1.10D+00  4.09D-01  9.86D-01  9.67D-01  1.08D+00
                    CP:  1.40D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00  1.42D+00  1.34D+00  1.35D+00
 E= -2901.19181735788     Delta-E=       -0.000000032042 Rises=F Damp=F
 DIIS: error= 9.89D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19181735788     IErMin=15 ErrMin= 9.89D-06
 ErrMax= 9.89D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-08 BMatP= 2.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-05 0.777D-06-0.111D-03 0.149D-03 0.171D-02 0.522D-02
 Coeff-Com: -0.128D-02-0.203D-01-0.209D-01 0.412D-01 0.288D-01-0.337D-01
 Coeff-Com: -0.313D+00-0.410D-01 0.135D+01
 Coeff:     -0.402D-05 0.777D-06-0.111D-03 0.149D-03 0.171D-02 0.522D-02
 Coeff:     -0.128D-02-0.203D-01-0.209D-01 0.412D-01 0.288D-01-0.337D-01
 Coeff:     -0.313D+00-0.410D-01 0.135D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.19D-07 MaxDP=3.28D-05 DE=-3.20D-08 OVMax= 9.91D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.00D-07    CP:  1.10D+00  4.09D-01  9.86D-01  9.67D-01  1.08D+00
                    CP:  1.40D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.64D+00  1.43D+00  1.45D+00  1.74D+00  2.10D+00
 E= -2901.19181739456     Delta-E=       -0.000000036676 Rises=F Damp=F
 DIIS: error= 8.62D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19181739456     IErMin=16 ErrMin= 8.62D-06
 ErrMax= 8.62D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-08 BMatP= 1.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-04-0.417D-05-0.450D-03 0.121D-03 0.151D-02 0.815D-02
 Coeff-Com:  0.103D-01-0.176D-02-0.573D-01-0.435D-02 0.919D-01 0.793D-01
 Coeff-Com: -0.351D+00-0.688D+00 0.107D+00 0.180D+01
 Coeff:      0.247D-04-0.417D-05-0.450D-03 0.121D-03 0.151D-02 0.815D-02
 Coeff:      0.103D-01-0.176D-02-0.573D-01-0.435D-02 0.919D-01 0.793D-01
 Coeff:     -0.351D+00-0.688D+00 0.107D+00 0.180D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=7.19D-07 MaxDP=5.74D-05 DE=-3.67D-08 OVMax= 1.97D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.93D-07    CP:  1.10D+00  4.09D-01  9.86D-01  9.67D-01  1.08D+00
                    CP:  1.40D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.65D+00  1.44D+00  1.62D+00  2.38D+00  3.00D+00
                    CP:  2.75D+00
 E= -2901.19181744655     Delta-E=       -0.000000051994 Rises=F Damp=F
 DIIS: error= 6.16D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19181744655     IErMin=17 ErrMin= 6.16D-06
 ErrMax= 6.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.03D-09 BMatP= 1.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-04-0.386D-05-0.162D-03-0.205D-03-0.103D-02 0.108D-02
 Coeff-Com:  0.955D-02 0.167D-01-0.157D-01-0.457D-01 0.361D-01 0.789D-01
 Coeff-Com:  0.614D-01-0.434D+00-0.118D+01 0.124D+01 0.124D+01
 Coeff:      0.199D-04-0.386D-05-0.162D-03-0.205D-03-0.103D-02 0.108D-02
 Coeff:      0.955D-02 0.167D-01-0.157D-01-0.457D-01 0.361D-01 0.789D-01
 Coeff:      0.614D-01-0.434D+00-0.118D+01 0.124D+01 0.124D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.06D-07 MaxDP=6.88D-05 DE=-5.20D-08 OVMax= 2.31D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.66D-07    CP:  1.10D+00  4.09D-01  9.86D-01  9.67D-01  1.08D+00
                    CP:  1.40D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.65D+00  1.44D+00  1.79D+00  2.96D+00  3.00D+00
                    CP:  3.00D+00  2.65D+00
 E= -2901.19181748404     Delta-E=       -0.000000037489 Rises=F Damp=F
 DIIS: error= 3.39D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19181748404     IErMin=18 ErrMin= 3.39D-06
 ErrMax= 3.39D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-09 BMatP= 7.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-04 0.931D-06 0.233D-03-0.566D-04-0.171D-02-0.591D-02
 Coeff-Com: -0.116D-02 0.170D-01 0.261D-01-0.346D-01-0.250D-01 0.312D-02
 Coeff-Com:  0.201D+00 0.922D-01-0.523D+00-0.333D+00 0.472D+00 0.111D+01
 Coeff:     -0.104D-04 0.931D-06 0.233D-03-0.566D-04-0.171D-02-0.591D-02
 Coeff:     -0.116D-02 0.170D-01 0.261D-01-0.346D-01-0.250D-01 0.312D-02
 Coeff:      0.201D+00 0.922D-01-0.523D+00-0.333D+00 0.472D+00 0.111D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.27D-07 MaxDP=4.69D-05 DE=-3.75D-08 OVMax= 1.45D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.93D-07    CP:  1.10D+00  4.09D-01  9.86D-01  9.67D-01  1.08D+00
                    CP:  1.41D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.44D+00  1.90D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.64D+00
 E= -2901.19181749535     Delta-E=       -0.000000011308 Rises=F Damp=F
 DIIS: error= 1.78D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19181749535     IErMin=19 ErrMin= 1.78D-06
 ErrMax= 1.78D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.17D-10 BMatP= 2.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.604D-05 0.115D-05 0.963D-04-0.169D-04-0.213D-03-0.145D-02
 Coeff-Com: -0.246D-02-0.559D-03 0.103D-01 0.267D-02-0.155D-01-0.193D-01
 Coeff-Com:  0.575D-01 0.161D+00 0.176D+00-0.486D+00-0.225D+00 0.397D+00
 Coeff-Com:  0.946D+00
 Coeff:     -0.604D-05 0.115D-05 0.963D-04-0.169D-04-0.213D-03-0.145D-02
 Coeff:     -0.246D-02-0.559D-03 0.103D-01 0.267D-02-0.155D-01-0.193D-01
 Coeff:      0.575D-01 0.161D+00 0.176D+00-0.486D+00-0.225D+00 0.397D+00
 Coeff:      0.946D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.90D-07 MaxDP=1.72D-05 DE=-1.13D-08 OVMax= 4.97D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.78D-08    CP:  1.10D+00  4.09D-01  9.86D-01  9.67D-01  1.08D+00
                    CP:  1.41D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.44D+00  1.92D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.87D+00  1.40D+00
 E= -2901.19181749738     Delta-E=       -0.000000002027 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19181749738     IErMin=20 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.55D-10 BMatP= 8.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-05-0.345D-06-0.456D-04 0.361D-04 0.399D-03 0.117D-02
 Coeff-Com: -0.106D-05-0.383D-02-0.497D-02 0.773D-02 0.460D-02-0.444D-03
 Coeff-Com: -0.465D-01-0.145D-01 0.123D+00 0.754D-01-0.129D+00-0.280D+00
 Coeff-Com:  0.684D-01 0.120D+01
 Coeff:      0.149D-05-0.345D-06-0.456D-04 0.361D-04 0.399D-03 0.117D-02
 Coeff:     -0.106D-05-0.383D-02-0.497D-02 0.773D-02 0.460D-02-0.444D-03
 Coeff:     -0.465D-01-0.145D-01 0.123D+00 0.754D-01-0.129D+00-0.280D+00
 Coeff:      0.684D-01 0.120D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.19D-08 MaxDP=1.01D-05 DE=-2.03D-09 OVMax= 2.74D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19181749803     Delta-E=       -0.000000000651 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19181749803     IErMin=20 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.46D-10 BMatP= 3.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-05-0.152D-04-0.130D-04-0.424D-04 0.273D-03 0.801D-03
 Coeff-Com:  0.197D-03-0.130D-02-0.157D-02 0.285D-02 0.430D-02-0.137D-01
 Coeff-Com: -0.455D-01-0.846D-01 0.159D+00 0.115D+00-0.110D+00-0.424D+00
 Coeff-Com: -0.384D+00 0.178D+01
 Coeff:      0.111D-05-0.152D-04-0.130D-04-0.424D-04 0.273D-03 0.801D-03
 Coeff:      0.197D-03-0.130D-02-0.157D-02 0.285D-02 0.430D-02-0.137D-01
 Coeff:     -0.455D-01-0.846D-01 0.159D+00 0.115D+00-0.110D+00-0.424D+00
 Coeff:     -0.384D+00 0.178D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.52D-08 MaxDP=1.21D-05 DE=-6.51D-10 OVMax= 2.96D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.52D-08    CP:  1.00D+00
 E= -2901.19181749897     Delta-E=       -0.000000000942 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19181749897     IErMin=20 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-10 BMatP= 2.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-04-0.158D-04-0.243D-03-0.728D-03-0.357D-04 0.266D-02
 Coeff-Com:  0.363D-02-0.553D-02-0.428D-02 0.191D-02 0.377D-01 0.133D-01
 Coeff-Com: -0.162D+00-0.204D-01 0.167D+00 0.228D+00-0.136D+00-0.139D+01
 Coeff-Com:  0.547D+00 0.172D+01
 Coeff:      0.222D-04-0.158D-04-0.243D-03-0.728D-03-0.357D-04 0.266D-02
 Coeff:      0.363D-02-0.553D-02-0.428D-02 0.191D-02 0.377D-01 0.133D-01
 Coeff:     -0.162D+00-0.204D-01 0.167D+00 0.228D+00-0.136D+00-0.139D+01
 Coeff:      0.547D+00 0.172D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=1.81D-05 DE=-9.42D-10 OVMax= 4.61D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.74D-08    CP:  1.00D+00  2.34D+00
 E= -2901.19181750004     Delta-E=       -0.000000001072 Rises=F Damp=F
 DIIS: error= 7.25D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19181750004     IErMin=20 ErrMin= 7.25D-07
 ErrMax= 7.25D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.26D-11 BMatP= 1.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-04 0.445D-04-0.161D-03-0.617D-03 0.309D-03 0.704D-03
 Coeff-Com:  0.486D-03-0.267D-02-0.882D-03 0.199D-01 0.423D-01 0.337D-02
 Coeff-Com: -0.121D+00-0.325D-01 0.159D+00 0.298D+00-0.263D+00-0.116D+01
 Coeff-Com:  0.675D+00 0.138D+01
 Coeff:      0.143D-04 0.445D-04-0.161D-03-0.617D-03 0.309D-03 0.704D-03
 Coeff:      0.486D-03-0.267D-02-0.882D-03 0.199D-01 0.423D-01 0.337D-02
 Coeff:     -0.121D+00-0.325D-01 0.159D+00 0.298D+00-0.263D+00-0.116D+01
 Coeff:      0.675D+00 0.138D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=1.65D-05 DE=-1.07D-09 OVMax= 4.26D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.02D-08    CP:  1.00D+00  3.00D+00  2.15D+00
 E= -2901.19181750044     Delta-E=       -0.000000000400 Rises=F Damp=F
 DIIS: error= 2.72D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19181750044     IErMin=20 ErrMin= 2.72D-07
 ErrMax= 2.72D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-11 BMatP= 7.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.305D-04 0.539D-04-0.176D-03-0.529D-03-0.740D-04 0.117D-02
 Coeff-Com: -0.100D-03-0.139D-02-0.230D-02 0.905D-02 0.426D-01-0.287D-01
 Coeff-Com: -0.519D-01-0.108D-01 0.806D-01 0.260D+00-0.342D+00-0.259D+00
 Coeff-Com:  0.276D+00 0.103D+01
 Coeff:      0.305D-04 0.539D-04-0.176D-03-0.529D-03-0.740D-04 0.117D-02
 Coeff:     -0.100D-03-0.139D-02-0.230D-02 0.905D-02 0.426D-01-0.287D-01
 Coeff:     -0.519D-01-0.108D-01 0.806D-01 0.260D+00-0.342D+00-0.259D+00
 Coeff:      0.276D+00 0.103D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.48D-08 MaxDP=4.63D-06 DE=-4.00D-10 OVMax= 1.15D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.48D-08    CP:  1.00D+00  3.00D+00  2.44D+00  1.57D+00
 E= -2901.19181750060     Delta-E=       -0.000000000162 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19181750060     IErMin=20 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.27D-12 BMatP= 1.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.629D-04 0.132D-03-0.155D-03-0.308D-03 0.361D-04 0.933D-03
 Coeff-Com:  0.167D-03-0.698D-02-0.105D-01 0.922D-02 0.276D-01-0.348D-02
 Coeff-Com: -0.442D-01-0.605D-01 0.119D+00 0.224D+00-0.209D+00-0.301D+00
 Coeff-Com:  0.121D+00 0.113D+01
 Coeff:      0.629D-04 0.132D-03-0.155D-03-0.308D-03 0.361D-04 0.933D-03
 Coeff:      0.167D-03-0.698D-02-0.105D-01 0.922D-02 0.276D-01-0.348D-02
 Coeff:     -0.442D-01-0.605D-01 0.119D+00 0.224D+00-0.209D+00-0.301D+00
 Coeff:      0.121D+00 0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.50D-08 MaxDP=1.83D-06 DE=-1.62D-10 OVMax= 3.68D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.48D-09    CP:  1.00D+00  3.00D+00  2.55D+00  1.78D+00  1.43D+00
 E= -2901.19181750060     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19181750060     IErMin=20 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.82D-12 BMatP= 5.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.411D-04 0.358D-04 0.502D-04-0.120D-03-0.197D-04 0.117D-03
 Coeff-Com: -0.858D-03-0.337D-02-0.113D-01 0.131D-01 0.153D-01-0.624D-02
 Coeff-Com: -0.314D-01-0.608D-01 0.160D+00 0.459D-01-0.169D+00-0.384D+00
 Coeff-Com:  0.279D+00 0.116D+01
 Coeff:      0.411D-04 0.358D-04 0.502D-04-0.120D-03-0.197D-04 0.117D-03
 Coeff:     -0.858D-03-0.337D-02-0.113D-01 0.131D-01 0.153D-01-0.624D-02
 Coeff:     -0.314D-01-0.608D-01 0.160D+00 0.459D-01-0.169D+00-0.384D+00
 Coeff:      0.279D+00 0.116D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.99D-09 MaxDP=1.67D-06 DE= 1.82D-12 OVMax= 2.03D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.83D-09    CP:  1.00D+00  3.00D+00  2.63D+00  1.88D+00  1.63D+00
                    CP:  1.88D+00
 E= -2901.19181750054     Delta-E=        0.000000000066 Rises=F Damp=F
 DIIS: error= 9.69D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2901.19181750060     IErMin=20 ErrMin= 9.69D-08
 ErrMax= 9.69D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-12 BMatP= 2.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.383D-04 0.281D-04-0.845D-04-0.189D-03 0.244D-03 0.219D-02
 Coeff-Com:  0.128D-02-0.103D-01-0.162D-02 0.995D-02 0.122D-01 0.487D-02
 Coeff-Com: -0.695D-01-0.122D-01 0.854D-01 0.545D-01-0.140D+00-0.367D+00
 Coeff-Com:  0.262D+00 0.117D+01
 Coeff:      0.383D-04 0.281D-04-0.845D-04-0.189D-03 0.244D-03 0.219D-02
 Coeff:      0.128D-02-0.103D-01-0.162D-02 0.995D-02 0.122D-01 0.487D-02
 Coeff:     -0.695D-01-0.122D-01 0.854D-01 0.545D-01-0.140D+00-0.367D+00
 Coeff:      0.262D+00 0.117D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.44D-09 MaxDP=9.44D-07 DE= 6.64D-11 OVMax= 1.56D-06

 Error on total polarization charges =  0.01156
 SCF Done:  E(UBHandHLYP) =  -2901.19181750     A.U. after   27 cycles
            NFock= 27  Conv=0.64D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.897020048007D+03 PE=-1.072747912070D+04 EE= 2.993380087790D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Mar  4 15:51:48 2021, MaxMem=   805306368 cpu:      7489.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 Leave Link  701 at Thu Mar  4 15:51:56 2021, MaxMem=   805306368 cpu:        33.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 15:51:57 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 15:54:12 2021, MaxMem=   805306368 cpu:       543.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 7.67203140D+00-5.23580467D+00 3.04306142D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.006215065   -0.007402512    0.003895663
      2        6          -0.004092142    0.012816621    0.001039730
      3        1          -0.003818466   -0.000758642    0.001455473
      4        1           0.000184250    0.001843845    0.002544954
      5        1           0.004103234   -0.001664743    0.000434180
      6        1           0.003199294    0.002564332   -0.002622204
      7        6           0.000970488    0.000550117   -0.001207170
      8        6          -0.002078632   -0.001376815    0.001133270
      9        1          -0.000177734    0.000269408   -0.000602252
     10        1           0.000974999    0.001077194    0.000512389
     11        1           0.000027303    0.000115505    0.000147649
     12        6           0.007703642    0.006268339   -0.002844963
     13        7          -0.002965943    0.006362309    0.002443064
     14        1          -0.001685582    0.000299208   -0.001186217
     15        8          -0.004284509   -0.004401523    0.000050217
     16        1          -0.001152858    0.000107565    0.000302474
     17        8           0.017504140   -0.006619639   -0.001099662
     18       29          -0.010061961   -0.003370499    0.000225764
     19       17          -0.002286023   -0.001488278    0.000557033
     20        8           0.000959785   -0.000873523   -0.002026547
     21        8           0.001389685   -0.006291446   -0.004898239
     22        1           0.000337641    0.003985932    0.002895684
     23        1           0.000758436    0.000749105   -0.000150880
     24        1           0.000461311    0.001655233    0.000002615
     25        1          -0.005258051    0.002219702   -0.001034796
     26        1          -0.001981656    0.002418969    0.002243812
     27        1          -0.001524791   -0.001559012    0.004884371
     28        7           0.003998870    0.004850265    0.004977022
     29        6          -0.009437497   -0.020960601   -0.005151769
     30        8           0.003597926    0.005182530    0.003866496
     31        8           0.007630382    0.003871024   -0.001093790
     32        1           0.002454994   -0.000422577   -0.000019916
     33        1           0.001053140   -0.001469192   -0.005071036
     34        1           0.001311068    0.001100704   -0.002069716
     35        1          -0.001599678    0.000351097   -0.002532703
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.020960601 RMS     0.004395358
 Leave Link  716 at Thu Mar  4 15:54:12 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.039069512 RMS     0.007023346
 Search for a local minimum.
 Step number  12 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .70233D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11
 ITU=  0  1  0  0  1 -1  1  1  0 -1 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.96411.
 Iteration  1 RMS(Cart)=  0.23606335 RMS(Int)=  0.01023164
 Iteration  2 RMS(Cart)=  0.04852947 RMS(Int)=  0.00024921
 Iteration  3 RMS(Cart)=  0.00065266 RMS(Int)=  0.00002167
 Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.00002167
 ITry= 1 IFail=0 DXMaxC= 9.27D-01 DCOld= 1.00D+10 DXMaxT= 1.77D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.90484  -0.00654  -0.03253   0.00000  -0.03253   2.87230
    R2        2.03665   0.00411   0.00967   0.00000   0.00967   2.04633
    R3        2.05197  -0.00268  -0.00596   0.00000  -0.00596   2.04601
    R4        2.04641   0.00008   0.00167   0.00000   0.00167   2.04808
    R5        2.05488  -0.00268  -0.00526   0.00000  -0.00526   2.04961
    R6        2.82017  -0.00500  -0.00349   0.00000  -0.00349   2.81668
    R7        2.86372   0.00157  -0.00069   0.00000  -0.00069   2.86303
    R8        2.86708   0.00293   0.01091   0.00000   0.01091   2.87799
    R9        2.04884   0.00058   0.00153   0.00000   0.00153   2.05036
   R10        2.04680   0.00119   0.00342   0.00000   0.00342   2.05022
   R11        2.04624   0.00011   0.00084   0.00000   0.00084   2.04708
   R12        2.86266   0.01286   0.00837   0.00000   0.00837   2.87103
   R13        2.77751   0.01536   0.00158   0.00000   0.00158   2.77909
   R14        2.05625  -0.00120  -0.00257   0.00000  -0.00257   2.05368
   R15        2.48053  -0.00502  -0.00108   0.00000  -0.00108   2.47945
   R16        2.27337  -0.00458  -0.00055   0.00000  -0.00055   2.27282
   R17        3.80905   0.01074   0.04443   0.00000   0.04443   3.85348
   R18        1.90927   0.00024   0.00109   0.00000   0.00109   1.91036
   R19        1.90469   0.00090   0.00187   0.00000   0.00187   1.90655
   R20        1.80722  -0.00039  -0.00086   0.00000  -0.00086   1.80637
   R21        4.27509   0.00210  -0.00189   0.00000  -0.00189   4.27319
   R22        3.89341   0.00460   0.03899   0.00000   0.03899   3.93240
   R23        3.91073   0.00337   0.02627   0.00000   0.02627   3.93700
   R24        1.80882  -0.00109  -0.00161   0.00000  -0.00161   1.80721
   R25        1.80177   0.00232   0.00444   0.00000   0.00444   1.80621
   R26        1.81513  -0.00467  -0.00913   0.00000  -0.00913   1.80600
   R27        1.80500   0.00339   0.00845   0.00000   0.00845   1.81345
   R28        3.83963  -0.00229  -0.03986   0.00000  -0.03986   3.79977
   R29        1.92439  -0.00242  -0.00616   0.00000  -0.00616   1.91823
   R30        1.92009   0.00045  -0.00050   0.00000  -0.00050   1.91958
   R31        1.92505  -0.00217  -0.00591   0.00000  -0.00591   1.91914
   R32        2.24817   0.00537   0.01403   0.00000   0.01403   2.26220
   R33        2.49631   0.00173  -0.01172   0.00000  -0.01172   2.48459
   R34        1.81007  -0.00205   0.00002   0.00000   0.00002   1.81009
    A1        1.91950   0.00027  -0.00649   0.00000  -0.00649   1.91301
    A2        1.91106   0.00282   0.01496   0.00000   0.01497   1.92603
    A3        1.98234  -0.00608  -0.03574   0.00000  -0.03573   1.94660
    A4        1.85223  -0.00012   0.01967   0.00000   0.01968   1.87190
    A5        1.88583   0.00302   0.02218   0.00000   0.02219   1.90802
    A6        1.90824   0.00048  -0.01161   0.00000  -0.01161   1.89663
    A7        1.93565  -0.00211  -0.00840   0.00000  -0.00840   1.92725
    A8        1.97005  -0.00788  -0.04034   0.00000  -0.04037   1.92969
    A9        1.89986   0.01484   0.09302   0.00000   0.09303   1.99289
   A10        1.83139   0.00638   0.02570   0.00000   0.02573   1.85712
   A11        1.91920  -0.00389  -0.03617   0.00000  -0.03616   1.88304
   A12        1.90670  -0.00813  -0.03887   0.00000  -0.03890   1.86780
   A13        1.94279   0.00019   0.00096   0.00000   0.00096   1.94375
   A14        1.94708   0.00103   0.00840   0.00000   0.00840   1.95549
   A15        1.90797  -0.00034  -0.00306   0.00000  -0.00306   1.90491
   A16        1.89539  -0.00022   0.00181   0.00000   0.00181   1.89720
   A17        1.89946  -0.00014  -0.00228   0.00000  -0.00228   1.89717
   A18        1.86915  -0.00057  -0.00637   0.00000  -0.00637   1.86279
   A19        1.99734  -0.01853  -0.00590   0.00000  -0.00590   1.99144
   A20        1.97138  -0.01405  -0.00580   0.00000  -0.00579   1.96559
   A21        1.91281   0.00803  -0.00232   0.00000  -0.00232   1.91049
   A22        1.85025   0.03415   0.02951   0.00000   0.02951   1.87976
   A23        1.83573  -0.00237  -0.00069   0.00000  -0.00069   1.83504
   A24        1.88853  -0.00583  -0.01492   0.00000  -0.01492   1.87361
   A25        2.06976  -0.00761  -0.00412   0.00000  -0.00412   2.06564
   A26        2.10973   0.02446   0.02011   0.00000   0.02011   2.12985
   A27        2.10369  -0.01685  -0.01647   0.00000  -0.01647   2.08722
   A28        1.95280   0.03907   0.03981   0.00000   0.03981   1.99261
   A29        1.92336  -0.00961  -0.00915   0.00000  -0.00914   1.91422
   A30        1.91920  -0.01309  -0.01123   0.00000  -0.01123   1.90797
   A31        1.82929  -0.00742   0.00237   0.00000   0.00237   1.83166
   A32        1.98010  -0.01558  -0.01924   0.00000  -0.01924   1.96086
   A33        1.85414   0.00497  -0.00480   0.00000  -0.00480   1.84935
   A34        1.98563  -0.00195  -0.00998   0.00000  -0.00998   1.97565
   A35        1.53578   0.00207   0.01021   0.00000   0.01022   1.54600
   A36        1.50928   0.00009   0.01045   0.00000   0.01045   1.51973
   A37        1.59654  -0.00139  -0.00673   0.00000  -0.00673   1.58982
   A38        1.64753  -0.00067  -0.01092   0.00000  -0.01092   1.63661
   A39        1.91189   0.00223   0.02957   0.00000   0.02960   1.94149
   A40        2.03096   0.00460   0.05522   0.00000   0.05524   2.08619
   A41        1.89873  -0.00407  -0.03638   0.00000  -0.03635   1.86238
   A42        1.98713   0.00011   0.00049   0.00000   0.00050   1.98762
   A43        1.97576  -0.00608   0.00242   0.00000   0.00242   1.97818
   A44        1.84384   0.00433   0.01957   0.00000   0.01957   1.86342
   A45        2.63288  -0.00969  -0.04191   0.00000  -0.04191   2.59097
   A46        1.97082  -0.00506  -0.03752   0.00000  -0.03751   1.93331
   A47        1.96733  -0.00152  -0.01420   0.00000  -0.01420   1.95313
   A48        1.94942  -0.00099  -0.00074   0.00000  -0.00074   1.94868
   A49        1.84707   0.00406   0.03099   0.00000   0.03100   1.87807
   A50        1.87360   0.00235   0.00874   0.00000   0.00875   1.88235
   A51        1.84730   0.00197   0.01737   0.00000   0.01737   1.86467
   A52        2.18071  -0.01041  -0.05113   0.00000  -0.05109   2.12962
   A53        1.97828   0.01997   0.07241   0.00000   0.07244   2.05072
   A54        2.12012  -0.00922  -0.01742   0.00000  -0.01738   2.10274
   A55        1.99705  -0.00568   0.00138   0.00000   0.00151   1.99856
   A56        2.24121   0.00163   0.02262   0.00000   0.02276   2.26397
   A57        2.00242   0.00401   0.00796   0.00000   0.00810   2.01052
   A58        3.15681  -0.00058  -0.00047   0.00000  -0.00047   3.15634
   A59        3.24408  -0.00206  -0.01765   0.00000  -0.01765   3.22643
   A60        3.04966   0.00305   0.01034   0.00000   0.01034   3.06000
   A61        3.08167  -0.00352  -0.04605   0.00000  -0.04606   3.03561
    D1        1.03473   0.00014   0.00804   0.00000   0.00804   1.04277
    D2       -1.01464  -0.00139   0.00684   0.00000   0.00686  -1.00778
    D3       -3.13477   0.00367   0.01973   0.00000   0.01971  -3.11506
    D4       -0.99412  -0.00150  -0.02088   0.00000  -0.02088  -1.01500
    D5       -3.04349  -0.00303  -0.02208   0.00000  -0.02206  -3.06555
    D6        1.11956   0.00202  -0.00918   0.00000  -0.00920   1.11036
    D7       -3.13267   0.00004   0.00773   0.00000   0.00773  -3.12494
    D8        1.10115  -0.00150   0.00653   0.00000   0.00654   1.10769
    D9       -1.01899   0.00356   0.01942   0.00000   0.01940  -0.99958
   D10        1.15070  -0.00302  -0.00355   0.00000  -0.00354   1.14716
   D11       -0.94151  -0.00354  -0.00709   0.00000  -0.00708  -0.94858
   D12       -3.01876  -0.00433  -0.01907   0.00000  -0.01906  -3.03782
   D13       -0.95914  -0.00016   0.01310   0.00000   0.01311  -0.94603
   D14       -3.05135  -0.00068   0.00956   0.00000   0.00957  -3.04178
   D15        1.15458  -0.00147  -0.00241   0.00000  -0.00241   1.15217
   D16       -3.01622   0.00491   0.06044   0.00000   0.06042  -2.95580
   D17        1.17475   0.00438   0.05690   0.00000   0.05688   1.23164
   D18       -0.90250   0.00359   0.04492   0.00000   0.04490  -0.85760
   D19        2.16992  -0.00596  -0.05780   0.00000  -0.05781   2.11211
   D20       -1.06770  -0.00225   0.02279   0.00000   0.02280  -1.04490
   D21       -1.98954  -0.00153  -0.03205   0.00000  -0.03204  -2.02158
   D22        1.05602   0.00218   0.04853   0.00000   0.04857   1.10459
   D23        0.01158  -0.00058  -0.04079   0.00000  -0.04083  -0.02925
   D24        3.05715   0.00314   0.03979   0.00000   0.03978   3.09693
   D25        0.99724   0.01015   0.01636   0.00000   0.01636   1.01360
   D26       -1.12214  -0.01027  -0.01415   0.00000  -0.01415  -1.13629
   D27        3.05403   0.00086   0.01012   0.00000   0.01012   3.06415
   D28       -1.12304   0.00958   0.00740   0.00000   0.00740  -1.11563
   D29        3.04077  -0.01084  -0.02311   0.00000  -0.02311   3.01766
   D30        0.93376   0.00029   0.00116   0.00000   0.00116   0.93491
   D31        3.09617   0.00987   0.01212   0.00000   0.01212   3.10829
   D32        0.97679  -0.01055  -0.01839   0.00000  -0.01839   0.95840
   D33       -1.13023   0.00058   0.00588   0.00000   0.00588  -1.12435
   D34        0.73431   0.00182   0.01693   0.00000   0.01692   0.75123
   D35       -2.40976   0.00123  -0.01391   0.00000  -0.01391  -2.42367
   D36        2.91897  -0.00282   0.02803   0.00000   0.02803   2.94700
   D37       -0.22509  -0.00341  -0.00281   0.00000  -0.00280  -0.22790
   D38       -1.36588   0.00423   0.02366   0.00000   0.02366  -1.34223
   D39        1.77324   0.00363  -0.00718   0.00000  -0.00718   1.76606
   D40        2.73610   0.00439   0.02958   0.00000   0.02958   2.76568
   D41        0.70820  -0.00412   0.00790   0.00000   0.00790   0.71610
   D42       -1.33001   0.00331   0.02550   0.00000   0.02550  -1.30451
   D43        0.53553   0.01227   0.01914   0.00000   0.01914   0.55468
   D44       -1.49237   0.00376  -0.00254   0.00000  -0.00254  -1.49490
   D45        2.75261   0.01119   0.01506   0.00000   0.01506   2.76767
   D46       -1.42630   0.00139   0.01286   0.00000   0.01286  -1.41344
   D47        2.82899  -0.00712  -0.00882   0.00000  -0.00882   2.82016
   D48        0.79078   0.00031   0.00878   0.00000   0.00878   0.79955
   D49       -0.02779  -0.00001  -0.01238   0.00000  -0.01239  -0.04017
   D50        3.11627   0.00052   0.01761   0.00000   0.01762   3.13389
   D51        1.09271   0.00058   0.01446   0.00000   0.01446   1.10717
   D52       -2.11798  -0.00243  -0.02901   0.00000  -0.02901  -2.14699
   D53       -3.10628   0.00522   0.02672   0.00000   0.02672  -3.07956
   D54       -0.03379   0.00220  -0.01675   0.00000  -0.01675  -0.05054
   D55       -1.09109  -0.00110   0.01296   0.00000   0.01296  -1.07812
   D56        1.98141  -0.00412  -0.03050   0.00000  -0.03051   1.95090
   D57       -2.89678  -0.00191   0.00074   0.00000   0.00072  -2.89606
   D58        1.22436  -0.00177  -0.02020   0.00000  -0.02018   1.20419
   D59        0.15227   0.00114   0.01070   0.00000   0.01068   0.16294
   D60       -2.00977   0.00128  -0.01025   0.00000  -0.01022  -2.02000
   D61       -0.50767  -0.00004   0.00884   0.00000   0.00885  -0.49882
   D62        1.62447  -0.00058   0.02223   0.00000   0.02224   1.64670
   D63       -2.67670   0.00145   0.00627   0.00000   0.00625  -2.67044
   D64       -0.54457   0.00091   0.01966   0.00000   0.01965  -0.52492
   D65        2.40016   0.00159   0.00671   0.00000   0.00672   2.40688
   D66       -1.77664   0.00276   0.03524   0.00000   0.03524  -1.74141
   D67       -0.64950  -0.00147  -0.00363   0.00000  -0.00362  -0.65313
   D68        1.45688  -0.00029   0.02490   0.00000   0.02490   1.48177
   D69        0.15451   0.00127   0.04198   0.00000   0.04199   0.19650
   D70        2.34031   0.00061   0.05870   0.00000   0.05870   2.39901
   D71       -0.15569   0.00057   0.07261   0.00000   0.07259  -0.08310
   D72       -2.96849   0.00018  -0.09441   0.00000  -0.09438  -3.06287
   D73       -2.79730  -0.00243  -0.22342   0.00000  -0.22340  -3.02071
   D74        0.06200  -0.00226  -0.07853   0.00000  -0.07851  -0.01651
   D75        0.25201   0.00100  -0.14626   0.00000  -0.14629   0.10572
   D76        3.11131   0.00116  -0.00138   0.00000  -0.00139   3.10991
         Item               Value     Threshold  Converged?
 Maximum Force            0.039070     0.000450     NO 
 RMS     Force            0.007023     0.000300     NO 
 Maximum Displacement     0.926657     0.001800     NO 
 RMS     Displacement     0.276390     0.001200     NO 
 Predicted change in Energy=-1.967166D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 15:54:12 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.838054    1.634931   -0.376218
      2          6           0       -4.109321    0.424347    0.183876
      3          1           0       -5.813215    1.718537    0.087116
      4          1           0       -4.997260    1.519319   -1.440893
      5          1           0       -4.280633    2.548673   -0.205995
      6          1           0       -4.674098   -0.480911   -0.010826
      7          6           0        3.120090    2.865064   -0.268955
      8          6           0        2.517644    1.593596    0.314018
      9          1           0        3.250860    2.784182   -1.343011
     10          1           0        4.077656    3.105316    0.180959
     11          1           0        2.460068    3.698544   -0.061229
     12          6           0        3.334289    0.340756    0.046232
     13          7           0        1.148916    1.345732   -0.163374
     14          1           0        2.473081    1.677355    1.396631
     15          8           0        4.637415    0.404892    0.185059
     16          1           0        4.948808    1.278379    0.416961
     17          8           0        2.819658   -0.704295   -0.253043
     18         29           0        0.549649   -0.597222   -0.008296
     19         17           0        0.066066   -2.799425    0.164399
     20          8           0        0.734203   -0.435064    2.058088
     21          8           0        0.189972   -0.538400   -2.059540
     22          1           0        0.475671   -1.322602   -2.525107
     23          1           0        1.088500    1.559294   -1.149629
     24          1           0        0.514607    1.980776    0.297343
     25          1           0       -0.734784   -0.407189   -2.279799
     26          1           0        0.719003   -1.295205    2.475827
     27          1           0        0.123560    0.117067    2.543714
     28          7           0       -3.980586    0.529827    1.665080
     29          6           0       -2.712580    0.229665   -0.369836
     30          8           0       -1.746383    0.212708    0.336730
     31          8           0       -2.592452    0.059644   -1.668038
     32          1           0       -3.415963    0.059982   -2.157243
     33          1           0       -4.892135    0.486680    2.109621
     34          1           0       -3.542617    1.402164    1.946259
     35          1           0       -3.412517   -0.220778    2.046211
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519957   0.000000
     3  H    1.082870   2.141855   0.000000
     4  H    1.082702   2.151109   1.743640   0.000000
     5  H    1.083798   2.166589   1.767441   1.760141   0.000000
     6  H    2.153412   1.084608   2.478861   2.480009   3.061256
     7  C    8.053371   7.643725   9.013614   8.311187   7.407750
     8  C    7.388128   6.730583   8.334885   7.717448   6.884704
     9  H    8.227150   7.878608   9.237874   8.345115   7.620476
    10  H    9.053308   8.614767   9.988058   9.354138   8.385737
    11  H    7.590804   7.344202   8.508210   7.890768   6.839605
    12  C    8.284959   7.445352   9.250772   8.544896   7.932563
    13  N    5.997729   5.349634   6.976603   6.279941   5.561375
    14  H    7.523131   6.809466   8.389233   7.992654   6.995732
    15  O    9.571444   8.746757  10.533324   9.834258   9.180430
    16  H    9.825423   9.101286  10.776070  10.120966   9.337254
    17  O    8.007979   7.033882   8.972866   8.213383   7.810132
    18  Cu   5.843391   4.773524   6.771844   6.107395   5.767787
    19  Cl   6.633716   5.275125   7.415113   6.845859   6.901677
    20  O    6.423455   5.264122   7.168780   6.993722   6.259180
    21  O    5.730444   4.944059   6.763146   5.614651   5.740379
    22  H    6.449838   5.604692   7.458037   6.261390   6.556484
    23  H    5.977285   5.484860   7.013456   6.092857   5.540479
    24  H    5.405948   4.880170   6.336742   5.797852   4.854913
    25  H    4.962933   4.260123   5.992617   4.752252   5.060714
    26  H    6.899330   5.614501   7.580135   7.479165   6.853024
    27  H    5.953783   4.855980   6.621546   6.638237   5.733282
    28  N    2.474551   1.490525   2.694722   3.414643   2.768879
    29  C    2.548030   1.515052   3.469796   2.833749   2.804182
    30  O    3.476988   2.377316   4.343840   3.928788   3.489084
    31  O    3.032006   2.421464   4.025644   2.822295   3.344068
    32  H    2.770354   2.468673   3.678963   2.267890   3.278507
    33  H    2.738759   2.079706   2.540941   3.699127   3.160353
    34  H    2.669501   2.093627   2.951629   3.688158   2.547813
    35  H    3.368082   2.090458   3.655454   4.207046   3.673679
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.485962   0.000000
     8  C    7.492013   1.522968   0.000000
     9  H    8.674129   1.085006   2.168143   0.000000
    10  H    9.459969   1.084932   2.176383   1.763294   0.000000
    11  H    8.268416   1.083268   2.138909   1.761924   1.739876
    12  C    8.050631   2.552911   1.519285   2.811990   2.865928
    13  N    6.104702   2.490992   1.470631   2.806929   3.433981
    14  H    7.597448   2.145566   1.086762   3.055429   2.468115
    15  O    9.355602   2.925893   2.433737   3.149374   2.757832
    16  H    9.791753   2.516399   2.453675   2.871928   2.037720
    17  O    7.500997   3.582016   2.386017   3.680141   4.035351
    18  Cu   5.225042   4.320015   2.962528   4.529006   5.117757
    19  Cl   5.279713   6.449906   5.033016   6.602413   7.138564
    20  O    5.790702   4.690249   3.215261   5.316445   5.218869
    21  O    5.278230   4.834806   3.949335   4.574057   5.780190
    22  H    5.792251   5.442400   4.553514   5.095557   6.316926
    23  H    6.218267   2.570599   2.045945   2.492699   3.618799
    24  H    5.751307   2.809128   2.040182   3.289879   3.738109
    25  H    4.546633   5.441615   4.616201   5.191124   6.446131
    26  H    5.994336   5.532350   4.031588   6.134755   5.992626
    27  H    5.468160   4.943864   3.589334   5.656866   5.490639
    28  N    2.076345   7.720973   6.721902   8.150125   8.589006
    29  C    2.116922   6.401214   5.448229   6.560125   7.394596
    30  O    3.028765   5.575339   4.482108   5.865701   6.504682
    31  O    2.715107   6.516206   5.691628   6.455466   7.562093
    32  H    2.546091   7.358947   6.608085   7.247811   8.419951
    33  H    2.340954   8.689654   7.704173   9.138247   9.541182
    34  H    2.942176   7.172093   6.279142   7.673370   8.005347
    35  H    2.427067   7.586657   6.438886   8.057121   8.405044
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471391   0.000000
    13  N    2.695418   2.414491   0.000000
    14  H    2.492134   2.086086   2.072922   0.000000
    15  O    3.955963   1.312068   3.629905   2.787725   0.000000
    16  H    3.504240   1.903484   3.844542   2.692241   0.955889
    17  O    4.421662   1.202723   2.646135   2.917842   2.174044
    18  Cu   4.701713   2.938876   2.039176   3.293496   4.213246
    19  Cl   6.928618   4.533870   4.296781   5.230074   5.582589
    20  O    4.955485   3.377856   2.877172   2.814878   4.410083
    21  O    5.205600   3.885090   2.839890   4.697583   5.070284
    22  H    5.934680   4.189300   3.626437   5.326295   5.258265
    23  H    2.764453   2.821078   1.010919   2.900766   3.963436
    24  H    2.619946   3.271594   1.008904   2.266301   4.415151
    25  H    5.655631   4.746282   3.331713   5.305832   5.966198
    26  H    5.865620   3.926706   3.758292   3.616292   4.846844
    27  H    5.007192   4.073848   3.144726   3.044757   5.101076
    28  N    7.382610   7.494252   5.506427   6.560389   8.745056
    29  C    6.235755   6.062184   4.024846   5.666330   7.372993
    30  O    5.477559   5.090581   3.149064   4.590475   6.388491
    31  O    6.430504   6.176083   4.232714   6.137492   7.471555
    32  H    7.222198   7.106338   5.144588   7.065887   8.394178
    33  H    8.311651   8.482507   6.511434   7.494830   9.722291
    34  H    6.733171   7.213081   5.144339   6.047020   8.426702
    35  H    7.368150   7.059365   5.304987   6.218129   8.285937
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985495   0.000000
    18  Cu   4.801179   2.285675   0.000000
    19  Cl   6.366588   3.485125   2.261277   0.000000
    20  O    4.836537   3.124571   2.080937   3.102042   0.000000
    21  O    5.663945   3.194715   2.083370   3.173877   4.154724
    22  H    5.952296   3.322477   2.620302   3.095517   4.675494
    23  H    4.175535   2.987408   2.498711   4.665883   3.793737
    24  H    4.491081   3.581312   2.596288   4.803038   2.997454
    25  H    6.512823   4.102447   2.616410   3.512586   4.579952
    26  H    5.362231   3.494090   2.585872   2.834026   0.956337
    27  H    5.399514   3.970572   2.684124   3.764356   0.955807
    28  N    9.047221   7.172557   4.959179   5.450812   4.828530
    29  C    7.772755   5.611736   3.384758   4.145077   4.268136
    30  O    6.779947   4.694408   2.459023   3.519605   3.088040
    31  O    7.918531   5.645950   3.613725   4.312751   5.019500
    32  H    8.836312   6.564531   4.558066   5.068605   5.936157
    33  H   10.016788   8.153058   5.939144   6.258285   5.701574
    34  H    8.628927   7.053556   4.956256   5.818159   4.656082
    35  H    8.649491   6.660358   4.479003   4.721354   4.152270
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955693   0.000000
    23  H    2.456748   3.251588   0.000000
    24  H    3.465044   4.345117   1.612677   0.000000
    25  H    0.959637   1.537322   2.910103   3.728942   0.000000
    26  H    4.628411   5.006926   4.629106   3.939495   5.051539
    27  H    4.650161   5.281058   4.080675   2.944913   4.927258
    28  N    5.692755   6.391196   5.888805   4.917593   5.193775
    29  C    3.445262   4.149659   4.101731   3.731789   2.822272
    30  O    3.171080   3.935075   3.472624   2.870486   2.872948
    31  O    2.872770   3.472542   4.008379   4.148166   2.010750
    32  H    3.656552   4.146285   4.853186   5.016355   2.724333
    33  H    6.652857   7.318985   6.895013   5.894874   6.111430
    34  H    5.808996   6.600311   5.572832   4.417554   5.386766
    35  H    5.471380   6.101555   5.800104   4.829874   5.091106
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534170   0.000000
    28  N    5.106289   4.217390   0.000000
    29  C    4.711559   4.067572   2.416365   0.000000
    30  O    3.595507   2.894238   2.618537   1.197104   0.000000
    31  O    5.474758   5.011873   3.641108   1.314788   2.181366
    32  H    6.356085   5.884767   3.892263   1.928306   3.005117
    33  H    5.898652   5.047994   1.015086   3.311227   3.621319
    34  H    5.071258   3.930557   1.015800   2.725438   2.689209
    35  H    4.290504   3.586850   1.015564   2.555405   2.426157
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957858   0.000000
    33  H    4.443153   4.535117   0.000000
    34  H    3.970934   4.319285   1.638901   0.000000
    35  H    3.814025   4.212822   1.641276   1.631213   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.55D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.809155   -1.672978   -0.335784
      2          6           0        4.092106   -0.438784    0.186591
      3          1           0        5.783798   -1.751212    0.129572
      4          1           0        4.968732   -1.592076   -1.403602
      5          1           0        4.243352   -2.575730   -0.136974
      6          1           0        4.665169    0.454658   -0.036425
      7          6           0       -3.160038   -2.824809   -0.187337
      8          6           0       -2.545383   -1.541480    0.355523
      9          1           0       -3.290754   -2.776204   -1.263343
     10          1           0       -4.119507   -3.041979    0.270194
     11          1           0       -2.507677   -3.657541    0.046012
     12          6           0       -3.350490   -0.290018    0.049136
     13          7           0       -1.174718   -1.321398   -0.129861
     14          1           0       -2.500892   -1.591890    1.440203
     15          8           0       -4.654065   -0.337628    0.190371
     16          1           0       -4.973435   -1.200523    0.449486
     17          8           0       -2.826337    0.740353   -0.282739
     18         29           0       -0.557264    0.619763   -0.035607
     19         17           0       -0.053061    2.821665    0.068223
     20          8           0       -0.741964    0.523779    2.034894
     21          8           0       -0.199498    0.493721   -2.084154
     22          1           0       -0.478181    1.265674   -2.573820
     23          1           0       -1.116944   -1.566131   -1.109005
     24          1           0       -0.546054   -1.947678    0.350184
     25          1           0        0.723849    0.347083   -2.300557
     26          1           0       -0.718472    1.396335    2.425629
     27          1           0       -0.136175   -0.018636    2.537261
     28          7           0        3.963367   -0.496868    1.670409
     29          6           0        2.696877   -0.248409   -0.372405
     30          8           0        1.731345   -0.200431    0.333643
     31          8           0        2.577486   -0.117793   -1.675230
     32          1           0        3.400637   -0.141058   -2.164489
     33          1           0        4.875570   -0.448409    2.113056
     34          1           0        3.517470   -1.355896    1.978788
     35          1           0        3.402570    0.270515    2.028180
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5962990      0.2198234      0.1951233
 Leave Link  202 at Thu Mar  4 15:54:12 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.3321240473 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2631
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.80D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     156
 GePol: Fraction of low-weight points (<1% of avg)   =       5.93%
 GePol: Cavity surface area                          =    349.059 Ang**2
 GePol: Cavity volume                                =    366.044 Ang**3
 Leave Link  301 at Thu Mar  4 15:54:13 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.95D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 15:54:14 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 15:54:14 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002440   -0.000138    0.000415 Ang=   0.28 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996582   -0.081838    0.001453   -0.011149 Ang=  -9.48 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.59D-02
 Max alpha theta= 11.164 degrees.
 Max  beta theta= 11.211 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Mar  4 15:54:16 2021, MaxMem=   805306368 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20766483.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2621.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.26D-15 for   1794    569.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2621.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.33D-13 for   1431   1427.
 E= -2901.20007716169    
 DIIS: error= 1.76D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20007716169     IErMin= 1 ErrMin= 1.76D-04
 ErrMax= 1.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-05 BMatP= 3.84D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   120.621 Goal=   None    Shift=    0.000
 Gap=   107.635 Goal=   None    Shift=    0.000
 RMSDP=1.34D-04 MaxDP=3.34D-02              OVMax= 1.12D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.01D-04    CP:  1.01D+00
 E= -2901.20009053812     Delta-E=       -0.000013376433 Rises=F Damp=F
 DIIS: error= 2.79D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20009053812     IErMin= 2 ErrMin= 2.79D-05
 ErrMax= 2.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-06 BMatP= 3.84D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.656D-01 0.934D+00
 Coeff:      0.656D-01 0.934D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.70D-06 MaxDP=1.31D-03 DE=-1.34D-05 OVMax= 2.52D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.10D-06    CP:  1.01D+00  1.05D+00
 E= -2901.20009063177     Delta-E=       -0.000000093648 Rises=F Damp=F
 DIIS: error= 3.01D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20009063177     IErMin= 2 ErrMin= 2.79D-05
 ErrMax= 3.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 2.65D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-01 0.522D+00 0.507D+00
 Coeff:     -0.296D-01 0.522D+00 0.507D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.52D-06 MaxDP=7.82D-04 DE=-9.36D-08 OVMax= 1.49D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.65D-06    CP:  1.01D+00  1.06D+00  6.44D-01
 E= -2901.20009113668     Delta-E=       -0.000000504917 Rises=F Damp=F
 DIIS: error= 3.81D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20009113668     IErMin= 4 ErrMin= 3.81D-06
 ErrMax= 3.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 2.65D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-01 0.155D+00 0.177D+00 0.680D+00
 Coeff:     -0.125D-01 0.155D+00 0.177D+00 0.680D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.81D-07 MaxDP=6.40D-05 DE=-5.05D-07 OVMax= 2.89D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.23D-07    CP:  1.01D+00  1.07D+00  6.60D-01  1.10D+00
 E= -2901.20009114308     Delta-E=       -0.000000006399 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20009114308     IErMin= 5 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-09 BMatP= 3.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.533D-03-0.160D-01-0.518D-02 0.289D+00 0.733D+00
 Coeff:     -0.533D-03-0.160D-01-0.518D-02 0.289D+00 0.733D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.83D-07 MaxDP=1.51D-05 DE=-6.40D-09 OVMax= 9.73D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  1.01D+00  1.07D+00  6.72D-01  1.17D+00  1.02D+00
 E= -2901.20009114470     Delta-E=       -0.000000001618 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20009114470     IErMin= 6 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-10 BMatP= 6.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.758D-03-0.196D-01-0.169D-01 0.706D-01 0.319D+00 0.646D+00
 Coeff:      0.758D-03-0.196D-01-0.169D-01 0.706D-01 0.319D+00 0.646D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.94D-08 MaxDP=4.13D-06 DE=-1.62D-09 OVMax= 5.42D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.98D-08    CP:  1.01D+00  1.07D+00  6.75D-01  1.19D+00  1.02D+00
                    CP:  1.03D+00
 E= -2901.20009114497     Delta-E=       -0.000000000273 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20009114497     IErMin= 7 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 8.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-03-0.261D-02-0.349D-02-0.137D-01-0.120D-01 0.131D+00
 Coeff-Com:  0.901D+00
 Coeff:      0.225D-03-0.261D-02-0.349D-02-0.137D-01-0.120D-01 0.131D+00
 Coeff:      0.901D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.18D-08 MaxDP=3.82D-06 DE=-2.73D-10 OVMax= 6.39D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.13D-08    CP:  1.01D+00  1.07D+00  6.76D-01  1.20D+00  1.03D+00
                    CP:  1.11D+00  1.30D+00
 E= -2901.20009114528     Delta-E=       -0.000000000305 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20009114528     IErMin= 8 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 1.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.951D-04 0.440D-02 0.291D-02-0.284D-01-0.101D+00-0.113D+00
 Coeff-Com:  0.497D+00 0.738D+00
 Coeff:     -0.951D-04 0.440D-02 0.291D-02-0.284D-01-0.101D+00-0.113D+00
 Coeff:      0.497D+00 0.738D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.51D-08 MaxDP=3.58D-06 DE=-3.05D-10 OVMax= 6.28D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.01D+00  1.07D+00  6.76D-01  1.20D+00  1.03D+00
                    CP:  1.17D+00  1.53D+00  1.78D+00
 E= -2901.20009114550     Delta-E=       -0.000000000216 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20009114550     IErMin= 9 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 1.66D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.361D-03 0.538D-02 0.616D-02 0.120D-01-0.195D-01-0.239D+00
 Coeff-Com: -0.105D+01 0.198D+00 0.209D+01
 Coeff:     -0.361D-03 0.538D-02 0.616D-02 0.120D-01-0.195D-01-0.239D+00
 Coeff:     -0.105D+01 0.198D+00 0.209D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.70D-08 MaxDP=1.18D-05 DE=-2.16D-10 OVMax= 2.00D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.70D-08    CP:  1.01D+00  1.07D+00  6.76D-01  1.20D+00  1.04D+00
                    CP:  1.29D+00  2.13D+00  3.00D+00  3.00D+00
 E= -2901.20009114612     Delta-E=       -0.000000000620 Rises=F Damp=F
 DIIS: error= 7.74D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20009114612     IErMin=10 ErrMin= 7.74D-07
 ErrMax= 7.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-11 BMatP= 1.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-04-0.373D-02-0.121D-02 0.400D-01 0.129D+00 0.584D-01
 Coeff-Com: -0.979D+00-0.992D+00 0.767D+00 0.198D+01
 Coeff:     -0.176D-04-0.373D-02-0.121D-02 0.400D-01 0.129D+00 0.584D-01
 Coeff:     -0.979D+00-0.992D+00 0.767D+00 0.198D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=2.03D-05 DE=-6.20D-10 OVMax= 3.45D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.44D-08    CP:  1.01D+00  1.07D+00  6.77D-01  1.20D+00  1.04D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20009114676     Delta-E=       -0.000000000644 Rises=F Damp=F
 DIIS: error= 2.61D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20009114676     IErMin=11 ErrMin= 2.61D-07
 ErrMax= 2.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 6.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-03-0.397D-02-0.291D-02 0.130D-01 0.679D-01 0.109D+00
 Coeff-Com: -0.650D-01-0.510D+00-0.435D+00 0.924D+00 0.903D+00
 Coeff:      0.138D-03-0.397D-02-0.291D-02 0.130D-01 0.679D-01 0.109D+00
 Coeff:     -0.650D-01-0.510D+00-0.435D+00 0.924D+00 0.903D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.42D-08 MaxDP=8.21D-06 DE=-6.44D-10 OVMax= 1.41D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.71D-08    CP:  1.01D+00  1.07D+00  6.77D-01  1.20D+00  1.05D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00
 E= -2901.20009114682     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20009114682     IErMin=12 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 1.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.406D-04-0.310D-03-0.418D-03-0.463D-02-0.671D-02 0.152D-01
 Coeff-Com:  0.187D+00 0.807D-01-0.284D+00-0.168D+00 0.228D+00 0.953D+00
 Coeff:      0.406D-04-0.310D-03-0.418D-03-0.463D-02-0.671D-02 0.152D-01
 Coeff:      0.187D+00 0.807D-01-0.284D+00-0.168D+00 0.228D+00 0.953D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=1.87D-06 DE=-6.00D-11 OVMax= 3.46D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.27D-09    CP:  1.01D+00  1.07D+00  6.78D-01  1.21D+00  1.05D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00  1.23D+00
 E= -2901.20009114681     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2901.20009114682     IErMin=13 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 3.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-04 0.753D-03 0.490D-03-0.505D-02-0.180D-01-0.174D-01
 Coeff-Com:  0.983D-01 0.149D+00-0.403D-01-0.272D+00-0.840D-01 0.450D+00
 Coeff-Com:  0.738D+00
 Coeff:     -0.132D-04 0.753D-03 0.490D-03-0.505D-02-0.180D-01-0.174D-01
 Coeff:      0.983D-01 0.149D+00-0.403D-01-0.272D+00-0.840D-01 0.450D+00
 Coeff:      0.738D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.35D-09 MaxDP=5.14D-07 DE= 9.09D-12 OVMax= 1.11D-06

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20009115     A.U. after   13 cycles
            NFock= 13  Conv=0.44D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918849841D+03 PE=-1.071964329056D+04 EE= 2.989192225526D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 16:09:10 2021, MaxMem=   805306368 cpu:      3576.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 Leave Link  701 at Thu Mar  4 16:09:18 2021, MaxMem=   805306368 cpu:        33.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 16:09:18 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 16:11:35 2021, MaxMem=   805306368 cpu:       548.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.16972975D+00-6.29813434D+00 2.39083729D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000065721    0.000043088   -0.000015318
      2        6           0.000041335   -0.000278503    0.000073375
      3        1          -0.000064442    0.000000195    0.000020978
      4        1          -0.000011008   -0.000087142    0.000004766
      5        1          -0.000019616   -0.000025262    0.000048489
      6        1           0.000005207   -0.000048237   -0.000034644
      7        6          -0.000011077    0.000006437   -0.000028273
      8        6          -0.000058475   -0.000029543    0.000044148
      9        1           0.000005053    0.000016888   -0.000003176
     10        1           0.000009687   -0.000020581   -0.000018387
     11        1          -0.000031918    0.000005251   -0.000003469
     12        6           0.000318752    0.000264427   -0.000085630
     13        7          -0.000253102    0.000150007    0.000015056
     14        1          -0.000037442    0.000014716   -0.000011232
     15        8          -0.000179466   -0.000159078   -0.000022728
     16        1          -0.000024474    0.000060777    0.000037374
     17        8           0.000406105   -0.000132750    0.000013153
     18       29          -0.000221197    0.000148095    0.000037782
     19       17          -0.000085253   -0.000052851    0.000030325
     20        8           0.000107793   -0.000082777    0.000047936
     21        8           0.000053203   -0.000172794   -0.000034491
     22        1          -0.000020130    0.000031840    0.000019875
     23        1          -0.000020145   -0.000035191   -0.000012135
     24        1           0.000064061    0.000014633   -0.000005998
     25        1           0.000078847   -0.000131306    0.000025842
     26        1          -0.000070867    0.000004096   -0.000022840
     27        1          -0.000040502    0.000054430   -0.000028502
     28        7           0.000003074    0.000039379   -0.000102483
     29        6          -0.000067203   -0.000194416    0.000227582
     30        8           0.000070255    0.000324327   -0.000100756
     31        8          -0.000053573    0.000492993   -0.000039784
     32        1           0.000044255   -0.000050216   -0.000049082
     33        1          -0.000003083    0.000082436   -0.000001396
     34        1           0.000048293   -0.000202759   -0.000019408
     35        1          -0.000048669   -0.000050607   -0.000006949
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000492993 RMS     0.000113432
 Leave Link  716 at Thu Mar  4 16:11:35 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000845160 RMS     0.000173402
 Search for a local minimum.
 Step number  13 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17340D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   13
 ITU=  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.01060   0.00001   0.00331   0.00461   0.00463
     Eigenvalues ---    0.00482   0.00530   0.00729   0.00809   0.01088
     Eigenvalues ---    0.01258   0.01463   0.01538   0.01659   0.02144
     Eigenvalues ---    0.02311   0.02583   0.02832   0.03543   0.03805
     Eigenvalues ---    0.03952   0.04106   0.04481   0.04775   0.04909
     Eigenvalues ---    0.05422   0.05466   0.05530   0.05621   0.05780
     Eigenvalues ---    0.05821   0.05860   0.06270   0.06722   0.07940
     Eigenvalues ---    0.09949   0.11046   0.11376   0.11754   0.12103
     Eigenvalues ---    0.12683   0.13075   0.13369   0.13530   0.15270
     Eigenvalues ---    0.15366   0.15584   0.15870   0.15968   0.15975
     Eigenvalues ---    0.15987   0.15994   0.16000   0.16000   0.16011
     Eigenvalues ---    0.16024   0.16424   0.16692   0.16914   0.17690
     Eigenvalues ---    0.18128   0.19527   0.20054   0.23634   0.24277
     Eigenvalues ---    0.24935   0.25090   0.26080   0.29622   0.30100
     Eigenvalues ---    0.30378   0.30968   0.33477   0.34950   0.35198
     Eigenvalues ---    0.35389   0.35399   0.35457   0.35543   0.35596
     Eigenvalues ---    0.35682   0.35722   0.44793   0.45026   0.45687
     Eigenvalues ---    0.45824   0.46076   0.48622   0.55789   0.56074
     Eigenvalues ---    0.56235   0.56383   0.56431   0.60342   0.63576
     Eigenvalues ---    0.65590   0.83897   1.03613   1.04625
 Eigenvalue     1 is  -1.06D-02 should be greater than     0.000000 Eigenvector:
                          D73       D72       D75       D24       D69
   1                   -0.43409  -0.28981  -0.26800   0.18750   0.15930
                          D74       D36       D22       D20       A60
   1                   -0.15800   0.15493   0.14994   0.14548  -0.14529
 RFO step:  Lambda=-1.06814829D-02 EMin=-1.05954585D-02
 I=     1 Eig=   -1.06D-02 Dot1= -4.25D-04
 I=     1 Stepn= -4.44D-01 RXN=   4.44D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  4.25D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  4.44D-01 in eigenvector direction(s).  Step.Grad=  1.16D-05.
 Quartic linear search produced a step of  0.47142.
 Iteration  1 RMS(Cart)=  0.16325770 RMS(Int)=  0.00657463
 Iteration  2 RMS(Cart)=  0.01389959 RMS(Int)=  0.00046360
 Iteration  3 RMS(Cart)=  0.00007480 RMS(Int)=  0.00046266
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00046266
 ITry= 1 IFail=0 DXMaxC= 6.85D-01 DCOld= 1.00D+10 DXMaxT= 1.77D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87230  -0.00002   0.00057   0.01590   0.01647   2.88877
    R2        2.04633   0.00007  -0.00017  -0.00066  -0.00083   2.04550
    R3        2.04601   0.00000   0.00010   0.00124   0.00134   2.04736
    R4        2.04808  -0.00001  -0.00003  -0.00034  -0.00036   2.04772
    R5        2.04961   0.00003   0.00009   0.00485   0.00494   2.05456
    R6        2.81668  -0.00013   0.00006  -0.00203  -0.00197   2.81471
    R7        2.86303  -0.00008   0.00001   0.00830   0.00832   2.87135
    R8        2.87799  -0.00002  -0.00019  -0.00474  -0.00493   2.87306
    R9        2.05036   0.00001  -0.00003  -0.00104  -0.00107   2.04929
   R10        2.05022   0.00000  -0.00006  -0.00148  -0.00154   2.04868
   R11        2.04708   0.00001  -0.00001  -0.00068  -0.00070   2.04638
   R12        2.87103   0.00031  -0.00015  -0.00410  -0.00424   2.86679
   R13        2.77909   0.00036  -0.00003   0.00461   0.00458   2.78367
   R14        2.05368  -0.00001   0.00005   0.00005   0.00010   2.05378
   R15        2.47945  -0.00021   0.00002   0.00052   0.00054   2.47999
   R16        2.27282  -0.00005   0.00001  -0.00013  -0.00012   2.27270
   R17        3.85348   0.00007  -0.00078  -0.00241  -0.00319   3.85030
   R18        1.91036   0.00000  -0.00002  -0.00090  -0.00092   1.90944
   R19        1.90655  -0.00004  -0.00003  -0.00123  -0.00127   1.90529
   R20        1.80637   0.00004   0.00002   0.00127   0.00129   1.80766
   R21        4.27319   0.00008   0.00003  -0.00676  -0.00672   4.26647
   R22        3.93240  -0.00001  -0.00068  -0.00869  -0.00937   3.92303
   R23        3.93700  -0.00004  -0.00046   0.00214   0.00167   3.93867
   R24        1.80721  -0.00001   0.00003  -0.00130  -0.00127   1.80594
   R25        1.80621   0.00004  -0.00008   0.00170   0.00162   1.80783
   R26        1.80600  -0.00004   0.00016   0.00211   0.00227   1.80827
   R27        1.81345  -0.00008  -0.00015  -0.00126  -0.00141   1.81204
   R28        3.79977   0.00005   0.00070  -0.05173  -0.05103   3.74874
   R29        1.91823   0.00000   0.00011   0.00199   0.00210   1.92033
   R30        1.91958  -0.00015   0.00001  -0.00192  -0.00191   1.91768
   R31        1.91914   0.00000   0.00010   0.00477   0.00487   1.92401
   R32        2.26220  -0.00001  -0.00025  -0.00699  -0.00723   2.25497
   R33        2.48459   0.00007   0.00021   0.01414   0.01435   2.49894
   R34        1.81009  -0.00001   0.00000  -0.00428  -0.00428   1.80581
    A1        1.91301   0.00003   0.00012  -0.00841  -0.00825   1.90476
    A2        1.92603  -0.00008  -0.00026   0.01071   0.01033   1.93636
    A3        1.94660  -0.00001   0.00063   0.02079   0.02131   1.96791
    A4        1.87190   0.00001  -0.00034  -0.01128  -0.01160   1.86031
    A5        1.90802  -0.00001  -0.00039  -0.00797  -0.00831   1.89971
    A6        1.89663   0.00007   0.00021  -0.00521  -0.00524   1.89139
    A7        1.92725  -0.00001   0.00014  -0.00356  -0.00334   1.92391
    A8        1.92969   0.00007   0.00069   0.01465   0.01538   1.94507
    A9        1.99289  -0.00003  -0.00163  -0.00954  -0.01128   1.98161
   A10        1.85712  -0.00003  -0.00044  -0.02307  -0.02348   1.83364
   A11        1.88304   0.00005   0.00064   0.01216   0.01284   1.89589
   A12        1.86780  -0.00005   0.00067   0.00846   0.00915   1.87696
   A13        1.94375   0.00001  -0.00002  -0.00001  -0.00004   1.94371
   A14        1.95549  -0.00003  -0.00015  -0.00510  -0.00526   1.95023
   A15        1.90491  -0.00001   0.00005   0.00087   0.00092   1.90583
   A16        1.89720  -0.00001  -0.00003  -0.00261  -0.00265   1.89455
   A17        1.89717   0.00000   0.00004   0.00200   0.00204   1.89921
   A18        1.86279   0.00003   0.00011   0.00528   0.00539   1.86818
   A19        1.99144  -0.00048   0.00010  -0.01328  -0.01314   1.97830
   A20        1.96559  -0.00034   0.00010  -0.00821  -0.00804   1.95754
   A21        1.91049   0.00022   0.00004  -0.00284  -0.00279   1.90770
   A22        1.87976   0.00085  -0.00052   0.01712   0.01652   1.89628
   A23        1.83504  -0.00007   0.00001   0.00068   0.00054   1.83558
   A24        1.87361  -0.00014   0.00026   0.00846   0.00866   1.88226
   A25        2.06564  -0.00017   0.00007  -0.00341  -0.00484   2.06081
   A26        2.12985   0.00057  -0.00035   0.00178  -0.00007   2.12977
   A27        2.08722  -0.00040   0.00029   0.00454   0.00332   2.09054
   A28        1.99261   0.00080  -0.00070   0.01089   0.01019   2.00280
   A29        1.91422  -0.00017   0.00017   0.00042   0.00058   1.91481
   A30        1.90797  -0.00029   0.00020  -0.01028  -0.01014   1.89783
   A31        1.83166  -0.00022  -0.00004  -0.00745  -0.00748   1.82418
   A32        1.96086  -0.00027   0.00034   0.00891   0.00927   1.97013
   A33        1.84935   0.00011   0.00009  -0.00342  -0.00334   1.84601
   A34        1.97565  -0.00006   0.00018   0.00447   0.00465   1.98029
   A35        1.54600   0.00016  -0.00017  -0.00625  -0.00579   1.54021
   A36        1.51973  -0.00024  -0.00018  -0.02577  -0.02564   1.49409
   A37        1.58982  -0.00005   0.00012   0.01046   0.01087   1.60069
   A38        1.63661   0.00012   0.00019   0.01298   0.01316   1.64977
   A39        1.94149  -0.00003  -0.00051   0.00568   0.00506   1.94655
   A40        2.08619  -0.00008  -0.00096   0.00989   0.00881   2.09500
   A41        1.86238   0.00004   0.00065   0.00476   0.00525   1.86763
   A42        1.98762   0.00025  -0.00001   0.00621   0.00621   1.99383
   A43        1.97818  -0.00035  -0.00004  -0.00821  -0.00823   1.96995
   A44        1.86342   0.00004  -0.00034   0.00540   0.00507   1.86848
   A45        2.59097  -0.00034   0.00074  -0.01481  -0.01407   2.57690
   A46        1.93331   0.00001   0.00066   0.00996   0.01054   1.94385
   A47        1.95313   0.00004   0.00025   0.02503   0.02520   1.97833
   A48        1.94868  -0.00003   0.00001  -0.00727  -0.00723   1.94145
   A49        1.87807  -0.00001  -0.00054  -0.01530  -0.01601   1.86205
   A50        1.88235   0.00001  -0.00015  -0.00634  -0.00646   1.87589
   A51        1.86467  -0.00002  -0.00031  -0.00800  -0.00828   1.85639
   A52        2.12962   0.00005   0.00091   0.00901   0.00906   2.13869
   A53        2.05072   0.00006  -0.00125  -0.01770  -0.01981   2.03091
   A54        2.10274  -0.00011   0.00032   0.00768   0.00715   2.10989
   A55        1.99856  -0.00026   0.00004  -0.00381  -0.00652   1.99204
   A56        2.26397   0.00002  -0.00033  -0.01593  -0.01895   2.24502
   A57        2.01052   0.00017  -0.00007   0.00176  -0.00118   2.00934
   A58        3.15634  -0.00012   0.00001  -0.01279  -0.01248   3.14386
   A59        3.22643   0.00007   0.00031   0.02344   0.02403   3.25046
   A60        3.06000   0.00010  -0.00018   0.06444   0.06430   3.12431
   A61        3.03561  -0.00004   0.00080   0.01627   0.01595   3.05156
    D1        1.04277  -0.00002  -0.00014  -0.05276  -0.05290   0.98987
    D2       -1.00778  -0.00001  -0.00011  -0.03114  -0.03127  -1.03906
    D3       -3.11506   0.00002  -0.00036  -0.04637  -0.04669   3.12144
    D4       -1.01500   0.00000   0.00037  -0.04026  -0.03983  -1.05483
    D5       -3.06555   0.00000   0.00039  -0.01865  -0.01820  -3.08376
    D6        1.11036   0.00003   0.00015  -0.03387  -0.03362   1.07674
    D7       -3.12494  -0.00002  -0.00013  -0.05486  -0.05508   3.10317
    D8        1.10769  -0.00002  -0.00011  -0.03325  -0.03346   1.07424
    D9       -0.99958   0.00001  -0.00035  -0.04848  -0.04887  -1.04845
   D10        1.14716  -0.00004   0.00007  -0.05585  -0.05579   1.09137
   D11       -0.94858  -0.00006   0.00013  -0.06004  -0.06003  -1.00862
   D12       -3.03782  -0.00004   0.00034  -0.06198  -0.06171  -3.09953
   D13       -0.94603  -0.00005  -0.00023  -0.04581  -0.04599  -0.99203
   D14       -3.04178  -0.00007  -0.00016  -0.05001  -0.05023  -3.09201
   D15        1.15217  -0.00004   0.00004  -0.05195  -0.05191   1.10026
   D16       -2.95580  -0.00007  -0.00107  -0.05272  -0.05366  -3.00946
   D17        1.23164  -0.00009  -0.00100  -0.05692  -0.05790   1.17373
   D18       -0.85760  -0.00006  -0.00080  -0.05886  -0.05958  -0.91718
   D19        2.11211  -0.00004   0.00101   0.01037   0.01138   2.12349
   D20       -1.04490  -0.00009  -0.00039  -0.06452  -0.06493  -1.10983
   D21       -2.02158  -0.00004   0.00057   0.00839   0.00893  -2.01265
   D22        1.10459  -0.00009  -0.00083  -0.06650  -0.06738   1.03721
   D23       -0.02925  -0.00008   0.00070  -0.00827  -0.00752  -0.03677
   D24        3.09693  -0.00013  -0.00070  -0.08316  -0.08383   3.01309
   D25        1.01360   0.00024  -0.00029   0.00692   0.00666   1.02026
   D26       -1.13629  -0.00025   0.00025   0.00092   0.00115  -1.13513
   D27        3.06415   0.00000  -0.00018  -0.00254  -0.00272   3.06143
   D28       -1.11563   0.00026  -0.00013   0.01395   0.01384  -1.10179
   D29        3.01766  -0.00023   0.00041   0.00795   0.00833   3.02599
   D30        0.93491   0.00002  -0.00002   0.00449   0.00446   0.93937
   D31        3.10829   0.00024  -0.00021   0.00996   0.00977   3.11806
   D32        0.95840  -0.00025   0.00032   0.00396   0.00426   0.96267
   D33       -1.12435   0.00000  -0.00010   0.00050   0.00039  -1.12395
   D34        0.75123   0.00007  -0.00030  -0.06184  -0.06206   0.68917
   D35       -2.42367   0.00003   0.00025   0.04025   0.04048  -2.38318
   D36        2.94700  -0.00006  -0.00049  -0.06872  -0.06920   2.87780
   D37       -0.22790  -0.00010   0.00005   0.03337   0.03334  -0.19456
   D38       -1.34223   0.00012  -0.00042  -0.05123  -0.05160  -1.39383
   D39        1.76606   0.00008   0.00013   0.05086   0.05094   1.81700
   D40        2.76568   0.00002  -0.00052  -0.00091  -0.00141   2.76427
   D41        0.71610  -0.00010  -0.00014   0.00132   0.00118   0.71728
   D42       -1.30451   0.00003  -0.00045   0.01102   0.01054  -1.29396
   D43        0.55468   0.00024  -0.00033   0.00913   0.00887   0.56355
   D44       -1.49490   0.00012   0.00005   0.01136   0.01146  -1.48344
   D45        2.76767   0.00025  -0.00026   0.02106   0.02083   2.78850
   D46       -1.41344  -0.00002  -0.00023  -0.00378  -0.00404  -1.41748
   D47        2.82016  -0.00013   0.00015  -0.00155  -0.00144   2.81872
   D48        0.79955   0.00000  -0.00015   0.00815   0.00792   0.80748
   D49       -0.04017   0.00001   0.00021   0.03868   0.03894  -0.00123
   D50        3.13389   0.00004  -0.00030  -0.06079  -0.06115   3.07274
   D51        1.10717   0.00001  -0.00025   0.00640   0.00584   1.11301
   D52       -2.14699  -0.00003   0.00051   0.02561   0.02650  -2.12048
   D53       -3.07956   0.00011  -0.00047   0.00809   0.00728  -3.07229
   D54       -0.05054   0.00007   0.00029   0.02730   0.02794  -0.02260
   D55       -1.07812  -0.00002  -0.00023   0.00406   0.00344  -1.07468
   D56        1.95090  -0.00006   0.00053   0.02326   0.02410   1.97501
   D57       -2.89606  -0.00008  -0.00002  -0.02168  -0.02159  -2.91765
   D58        1.20419  -0.00004   0.00037  -0.04266  -0.04210   1.16209
   D59        0.16294   0.00003  -0.00020   0.04386   0.04362   0.20656
   D60       -2.02000   0.00007   0.00019   0.02288   0.02312  -1.99688
   D61       -0.49882  -0.00004  -0.00015  -0.02080  -0.02092  -0.51974
   D62        1.64670  -0.00007  -0.00038  -0.00139  -0.00176   1.64494
   D63       -2.67044   0.00000  -0.00012  -0.05444  -0.05474  -2.72518
   D64       -0.52492  -0.00003  -0.00035  -0.03503  -0.03558  -0.56050
   D65        2.40688   0.00002  -0.00012   0.00405   0.00404   2.41091
   D66       -1.74141   0.00000  -0.00062   0.00970   0.00919  -1.73222
   D67       -0.65313  -0.00007   0.00007  -0.06039  -0.06026  -0.71339
   D68        1.48177  -0.00010  -0.00044  -0.05474  -0.05511   1.42666
   D69        0.19650  -0.00037  -0.00073  -0.07065  -0.07139   0.12511
   D70        2.39901  -0.00026  -0.00103  -0.06423  -0.06526   2.33375
   D71       -0.08310  -0.00046  -0.00129  -0.01375  -0.01425  -0.09735
   D72       -3.06287   0.00010   0.00167   0.12854   0.12942  -2.93345
   D73       -3.02071   0.00054   0.00393   0.19253   0.19647  -2.82423
   D74       -0.01651   0.00006   0.00139   0.07007   0.07135   0.05484
   D75        0.10572   0.00050   0.00255   0.11886   0.12153   0.22725
   D76        3.10991   0.00001   0.00002  -0.00359  -0.00359   3.10633
         Item               Value     Threshold  Converged?
 Maximum Force            0.000845     0.000450     NO 
 RMS     Force            0.000173     0.000300     YES
 Maximum Displacement     0.684571     0.001800     NO 
 RMS     Displacement     0.169359     0.001200     NO 
 Predicted change in Energy=-1.421522D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 16:11:36 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.928061    1.559629   -0.324845
      2          6           0       -4.096464    0.368181    0.150271
      3          1           0       -5.931573    1.472457    0.071412
      4          1           0       -5.020826    1.561345   -1.404279
      5          1           0       -4.511375    2.511175   -0.016407
      6          1           0       -4.570600   -0.563845   -0.147353
      7          6           0        3.253304    2.784396   -0.349145
      8          6           0        2.587859    1.579056    0.295699
      9          1           0        3.374535    2.644191   -1.417627
     10          1           0        4.226107    2.985988    0.084815
     11          1           0        2.642004    3.661941   -0.179156
     12          6           0        3.352958    0.286008    0.085804
     13          7           0        1.204951    1.389848   -0.175103
     14          1           0        2.556680    1.719431    1.372959
     15          8           0        4.662946    0.325428    0.154002
     16          1           0        5.008803    1.198798    0.334656
     17          8           0        2.800717   -0.741560   -0.206645
     18         29           0        0.475439   -0.498300    0.057435
     19         17           0       -0.296193   -2.604358    0.315123
     20          8           0        0.657715   -0.247419    2.110122
     21          8           0        0.196045   -0.472354   -2.007846
     22          1           0        0.438812   -1.286929   -2.447366
     23          1           0        1.157580    1.558936   -1.170160
     24          1           0        0.619137    2.091582    0.250253
     25          1           0       -0.708238   -0.275881   -2.259132
     26          1           0        0.564049   -1.077369    2.574561
     27          1           0        0.109581    0.391198    2.565013
     28          7           0       -4.028126    0.310092    1.637051
     29          6           0       -2.670260    0.376108   -0.373767
     30          8           0       -1.720875    0.376945    0.349128
     31          8           0       -2.525599    0.273582   -1.684205
     32          1           0       -3.341029    0.251134   -2.181930
     33          1           0       -4.949242    0.177505    2.045245
     34          1           0       -3.642348    1.150459    2.055093
     35          1           0       -3.441296   -0.461058    1.949415
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528672   0.000000
     3  H    1.082431   2.143192   0.000000
     4  H    1.083414   2.166728   1.736383   0.000000
     5  H    1.083605   2.189145   1.761707   1.757244   0.000000
     6  H    2.160654   1.087224   2.458990   2.509780   3.078377
     7  C    8.272568   7.752845   9.287627   8.430326   7.776606
     8  C    7.541519   6.794671   8.523051   7.796302   7.166964
     9  H    8.444143   7.965825   9.497044   8.464917   8.010536
    10  H    9.273678   8.724815  10.269831   9.473794   8.750959
    11  H    7.857915   7.507619   8.852279   8.039428   7.247177
    12  C    8.388445   7.450154   9.360042   8.600412   8.173710
    13  N    6.137188   5.408759   7.141258   6.348274   5.827430
    14  H    7.676550   6.898200   8.591010   8.071966   7.246695
    15  O    9.681940   8.759516  10.656751   9.885908   9.432640
    16  H    9.965260   9.144934  10.946964  10.185715   9.616619
    17  O    8.064952   6.995000   9.012885   8.241010   8.005196
    18  Cu   5.794740   4.654214   6.703274   6.048774   5.825006
    19  Cl   6.261193   4.827548   6.959693   6.529286   6.636742
    20  O    6.355736   5.179015   7.108659   6.918704   6.233093
    21  O    5.763498   4.877459   6.756723   5.631693   5.918367
    22  H    6.435162   5.482321   7.385138   6.245666   6.696230
    23  H    6.144069   5.546748   7.197574   6.182840   5.863015
    24  H    5.602242   5.021654   6.582333   5.901509   5.154544
    25  H    4.991740   4.207150   5.980915   4.764933   5.221239
    26  H    6.747117   5.448595   7.413534   7.347436   6.734292
    27  H    5.924048   4.849982   6.624403   6.591327   5.701865
    28  N    2.494045   1.489482   2.724964   3.435225   2.795034
    29  C    2.549662   1.519453   3.469341   2.826995   2.841816
    30  O    3.484110   2.383914   4.359731   3.920066   3.532059
    31  O    3.045259   2.416996   4.014991   2.821852   3.425154
    32  H    2.771208   2.454291   3.644187   2.267843   3.341703
    33  H    2.743728   2.086747   2.556930   3.717439   3.144543
    34  H    2.735797   2.108679   3.046183   3.746503   2.626380
    35  H    3.386134   2.086576   3.669722   4.222830   3.720711
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.512633   0.000000
     8  C    7.485444   1.520356   0.000000
     9  H    8.662002   1.084439   2.165377   0.000000
    10  H    9.488797   1.084115   2.169743   1.760491   0.000000
    11  H    8.359423   1.082899   2.137014   1.762449   1.742405
    12  C    7.972414   2.537923   1.517039   2.796748   2.837655
    13  N    6.097104   2.484111   1.473055   2.797202   3.426748
    14  H    7.636938   2.141279   1.086815   3.051465   2.459770
    15  O    9.281164   2.878675   2.428507   3.083291   2.697071
    16  H    9.752139   2.462413   2.450935   2.798300   1.966998
    17  O    7.373698   3.557739   2.383887   3.641298   4.001412
    18  Cu   5.050618   4.319483   2.972289   4.522811   5.119426
    19  Cl   4.759005   6.486821   5.081249   6.635053   7.194178
    20  O    5.703648   4.687960   3.217701   5.309193   5.224003
    21  O    5.117686   4.764929   3.903253   4.490436   5.707956
    22  H    5.559418   5.375833   4.511838   5.013236   6.246067
    23  H    6.193899   2.562787   2.048132   2.480708   3.609335
    24  H    5.843181   2.788925   2.034850   3.267938   3.719887
    25  H    4.411391   5.357907   4.564233   5.089597   6.362518
    26  H    5.834137   5.540160   4.042971   6.138925   6.010023
    27  H    5.493008   4.909451   3.564079   5.621150   5.461695
    28  N    2.059646   7.942693   6.868825   8.341370   8.814886
    29  C    2.132151   6.394456   5.435356   6.540137   7.387939
    30  O    3.041794   5.570087   4.473603   5.850217   6.499505
    31  O    2.691696   6.440675   5.636643   6.364153   7.488132
    32  H    2.513073   7.298064   6.561535   7.170055   8.359372
    33  H    2.345305   8.933686   7.863406   9.346726   9.793768
    34  H    2.941303   7.483323   6.488039   7.970425   8.316474
    35  H    2.383764   7.786785   6.576287   8.211887   8.610919
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.460143   0.000000
    13  N    2.688410   2.429088   0.000000
    14  H    2.487908   2.084594   2.081416   0.000000
    15  O    3.915038   1.312355   3.633047   2.804543   0.000000
    16  H    3.454390   1.907076   3.842609   2.713308   0.956571
    17  O    4.406446   1.202660   2.662774   2.934481   2.176333
    18  Cu   4.696551   2.982626   2.037489   3.313684   4.268849
    19  Cl   6.938575   4.660805   4.295047   5.287064   5.762176
    20  O    4.945836   3.412732   2.863976   2.831603   4.494045
    21  O    5.139964   3.863235   2.800828   4.669729   5.026257
    22  H    5.872831   4.169331   3.593783   5.302683   5.216332
    23  H    2.758303   2.831515   1.010432   2.907008   3.944939
    24  H    2.596615   3.280384   1.008234   2.270030   4.413723
    25  H    5.572869   4.723109   3.283006   5.275704   5.918988
    26  H    5.861904   3.978783   3.749475   3.638202   4.962651
    27  H    4.964010   4.083753   3.115345   3.028777   5.152712
    28  N    7.682716   7.542370   5.642239   6.739113   8.816712
    29  C    6.249378   6.041397   4.010536   5.672431   7.352349
    30  O    5.486803   5.081476   3.140263   4.598693   6.387011
    31  O    6.360053   6.139261   4.176176   6.104613   7.420032
    32  H    7.172265   7.067764   5.098034   7.041029   8.338208
    33  H    8.643857   8.530985   6.653857   7.692097   9.797594
    34  H    7.126885   7.318448   5.341104   6.262346   8.559950
    35  H    7.650913   7.084705   5.433879   6.408006   8.337914
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.988919   0.000000
    18  Cu   4.848545   2.352836   0.000000
    19  Cl   6.527432   3.651453   2.257720   0.000000
    20  O    4.916889   3.194377   2.075979   3.112414   0.000000
    21  O    5.607380   3.178226   2.084256   3.191226   4.149867
    22  H    5.899432   3.301038   2.626272   3.147570   4.679657
    23  H    4.150432   2.986728   2.490888   4.653228   3.777966
    24  H    4.480329   3.604821   2.601022   4.784755   2.988565
    25  H    6.448797   4.091740   2.610947   3.495479   4.577884
    26  H    5.473020   3.584768   2.584395   2.859506   0.955664
    27  H    5.443261   4.025847   2.685704   3.768290   0.956665
    28  N    9.173446   7.151104   4.840535   4.916181   4.742543
    29  C    7.755430   5.586476   3.293318   3.872201   4.199275
    30  O    6.779692   4.690921   2.382212   3.304397   3.024668
    31  O    7.854874   5.619906   3.554622   4.153324   4.980145
    32  H    8.772170   6.527498   4.487965   4.864167   5.887292
    33  H   10.155384   8.122657   5.816809   5.690602   5.623410
    34  H    8.820695   7.085781   4.864690   5.321926   4.521905
    35  H    8.761663   6.609842   4.349918   4.142018   4.107719
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.956894   0.000000
    23  H    2.398418   3.201067   0.000000
    24  H    3.442642   4.327123   1.609722   0.000000
    25  H    0.958892   1.540576   2.834377   3.696461   0.000000
    26  H    4.636802   5.027857   4.617934   3.930355   5.062183
    27  H    4.654486   5.296078   4.051349   2.917031   4.938239
    28  N    5.633925   6.259910   6.027568   5.166620   5.152209
    29  C    3.406730   4.090457   4.084811   3.761966   2.798075
    30  O    3.154556   3.905522   3.462780   2.902656   2.873089
    31  O    2.840512   3.435890   3.934741   4.115413   1.983747
    32  H    3.614502   4.089412   4.792860   4.998567   2.686129
    33  H    6.582085   7.166537   7.038498   6.155691   6.059648
    34  H    5.820160   6.547432   5.797277   4.722649   5.408880
    35  H    5.374969   5.921907   5.912849   5.088245   5.021530
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.537310   0.000000
    28  N    4.887949   4.241263   0.000000
    29  C    4.611507   4.045265   2.427250   0.000000
    30  O    3.505490   2.874181   2.643221   1.193277   0.000000
    31  O    5.432135   5.001386   3.645499   1.322379   2.189226
    32  H    6.295932   5.870246   3.880746   1.932615   3.007820
    33  H    5.679020   5.089942   1.016197   3.329387   3.652251
    34  H    4.788198   3.861795   1.014791   2.728357   2.683411
    35  H    4.100419   3.703245   1.018142   2.586990   2.494597
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.955593   0.000000
    33  H    4.448828   4.523359   0.000000
    34  H    3.999799   4.341882   1.629327   0.000000
    35  H    3.818559   4.193480   1.640380   1.627444   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.81D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.815290   -1.705883   -0.133381
      2          6           0        4.029694   -0.425850    0.151560
      3          1           0        5.824210   -1.594064    0.242429
      4          1           0        4.899784   -1.879228   -1.199495
      5          1           0        4.367759   -2.582115    0.320638
      6          1           0        4.534033    0.430738   -0.288845
      7          6           0       -3.404016   -2.624997    0.049956
      8          6           0       -2.691769   -1.358521    0.497420
      9          1           0       -3.528309   -2.648861   -1.027073
     10          1           0       -4.379998   -2.721405    0.511983
     11          1           0       -2.822669   -3.486670    0.353643
     12          6           0       -3.412513   -0.087400    0.089757
     13          7           0       -1.306660   -1.294802    0.000125
     14          1           0       -2.657408   -1.330224    1.583323
     15          8           0       -4.722525   -0.068658    0.165858
     16          1           0       -5.097489   -0.890191    0.481316
     17          8           0       -2.826723    0.861502   -0.360605
     18         29           0       -0.509502    0.579092   -0.066378
     19         17           0        0.337596    2.670499   -0.142138
     20          8           0       -0.684978    0.658072    2.000664
     21          8           0       -0.246796    0.221403   -2.102837
     22          1           0       -0.464097    0.965660   -2.663647
     23          1           0       -1.272776   -1.618576   -0.956429
     24          1           0       -0.742676   -1.942193    0.528653
     25          1           0        0.648100   -0.044180   -2.322156
     26          1           0       -0.558696    1.546388    2.329664
     27          1           0       -0.156208    0.078943    2.548587
     28          7           0        3.974668   -0.134217    1.611176
     29          6           0        2.600176   -0.464199   -0.362001
     30          8           0        1.656834   -0.318224    0.354035
     31          8           0        2.449316   -0.562144   -1.672091
     32          1           0        3.261249   -0.646867   -2.168826
     33          1           0        4.902931    0.027251    1.991850
     34          1           0        3.562761   -0.884720    2.156040
     35          1           0        3.417679    0.696769    1.800488
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6381168      0.2172176      0.1967236
 Leave Link  202 at Thu Mar  4 16:11:36 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1939.3540769242 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2637
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.30D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     174
 GePol: Fraction of low-weight points (<1% of avg)   =       6.60%
 GePol: Cavity surface area                          =    346.839 Ang**2
 GePol: Cavity volume                                =    364.984 Ang**3
 Leave Link  301 at Thu Mar  4 16:11:36 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.83D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   534   534   534   541 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 16:11:37 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 16:11:37 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998278    0.054648   -0.002927    0.021123 Ang=   6.73 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77457464038    
 Leave Link  401 at Thu Mar  4 16:11:48 2021, MaxMem=   805306368 cpu:        43.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20861307.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2617.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.93D-15 for   2627    252.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2617.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.13D-12 for   2200   2165.
 E= -2901.13379229037    
 DIIS: error= 5.31D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.13379229037     IErMin= 1 ErrMin= 5.31D-03
 ErrMax= 5.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-01 BMatP= 1.63D-01
 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.31D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.438 Goal=   None    Shift=    0.000
 Gap=     0.436 Goal=   None    Shift=    0.000
 GapD=    0.436 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.56D-03 MaxDP=1.94D-01              OVMax= 5.28D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.52D-03    CP:  1.03D+00
 E= -2901.19475978160     Delta-E=       -0.060967491232 Rises=F Damp=F
 DIIS: error= 9.96D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19475978160     IErMin= 2 ErrMin= 9.96D-04
 ErrMax= 9.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-03 BMatP= 1.63D-01
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.96D-03
 Coeff-Com: -0.958D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.949D-01 0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.37D-04 MaxDP=3.09D-02 DE=-6.10D-02 OVMax= 1.29D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.68D-04    CP:  1.03D+00  1.08D+00
 E= -2901.19663476038     Delta-E=       -0.001874978772 Rises=F Damp=F
 DIIS: error= 8.30D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19663476038     IErMin= 3 ErrMin= 8.30D-04
 ErrMax= 8.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-03 BMatP= 4.39D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.30D-03
 Coeff-Com: -0.582D-01 0.493D+00 0.565D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.578D-01 0.489D+00 0.569D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.28D-05 MaxDP=1.47D-02 DE=-1.87D-03 OVMax= 5.36D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.53D-05    CP:  1.03D+00  1.08D+00  9.27D-01
 E= -2901.19704039229     Delta-E=       -0.000405631912 Rises=F Damp=F
 DIIS: error= 5.52D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19704039229     IErMin= 4 ErrMin= 5.52D-04
 ErrMax= 5.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-04 BMatP= 2.23D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.52D-03
 Coeff-Com: -0.274D-02-0.325D-01 0.228D+00 0.807D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.272D-02-0.324D-01 0.227D+00 0.808D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.58D-05 MaxDP=5.78D-03 DE=-4.06D-04 OVMax= 4.05D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.07D-05    CP:  1.03D+00  1.08D+00  9.88D-01  9.65D-01
 E= -2901.19713713870     Delta-E=       -0.000096746412 Rises=F Damp=F
 DIIS: error= 4.97D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19713713870     IErMin= 5 ErrMin= 4.97D-04
 ErrMax= 4.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-05 BMatP= 2.80D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.97D-03
 Coeff-Com:  0.389D-02-0.578D-01 0.460D-01 0.341D+00 0.667D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.387D-02-0.575D-01 0.458D-01 0.339D+00 0.668D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.40D-05 MaxDP=2.55D-03 DE=-9.67D-05 OVMax= 2.88D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.02D-05    CP:  1.03D+00  1.08D+00  1.01D+00  1.05D+00  9.25D-01
 E= -2901.19717132599     Delta-E=       -0.000034187290 Rises=F Damp=F
 DIIS: error= 4.65D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19717132599     IErMin= 6 ErrMin= 4.65D-04
 ErrMax= 4.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 5.05D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.65D-03
 Coeff-Com:  0.889D-03 0.281D-02-0.499D-01-0.160D+00 0.524D-01 0.115D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.884D-03 0.279D-02-0.497D-01-0.159D+00 0.521D-01 0.115D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.20D-05 MaxDP=9.91D-04 DE=-3.42D-05 OVMax= 4.66D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.48D-06    CP:  1.03D+00  1.08D+00  1.02D+00  1.06D+00  9.78D-01
                    CP:  1.82D+00
 E= -2901.19721286837     Delta-E=       -0.000041542378 Rises=F Damp=F
 DIIS: error= 4.07D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19721286837     IErMin= 7 ErrMin= 4.07D-04
 ErrMax= 4.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 2.21D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03
 Coeff-Com: -0.170D-02 0.346D-01-0.525D-01-0.279D+00-0.366D+00 0.609D+00
 Coeff-Com:  0.106D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.169D-02 0.344D-01-0.523D-01-0.278D+00-0.365D+00 0.607D+00
 Coeff:      0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.32D-05 MaxDP=1.34D-03 DE=-4.15D-05 OVMax= 6.00D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.68D-06    CP:  1.03D+00  1.08D+00  1.02D+00  1.07D+00  1.13D+00
                    CP:  2.63D+00  1.97D+00
 E= -2901.19725652629     Delta-E=       -0.000043657921 Rises=F Damp=F
 DIIS: error= 3.41D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19725652629     IErMin= 8 ErrMin= 3.41D-04
 ErrMax= 3.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.75D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03
 Coeff-Com: -0.245D-02 0.275D-01 0.807D-02-0.691D-01-0.364D+00-0.731D+00
 Coeff-Com:  0.811D+00 0.132D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.244D-02 0.274D-01 0.804D-02-0.688D-01-0.363D+00-0.728D+00
 Coeff:      0.808D+00 0.132D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.24D-05 MaxDP=2.14D-03 DE=-4.37D-05 OVMax= 1.03D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  1.03D+00  1.08D+00  1.02D+00  1.10D+00  1.32D+00
                    CP:  3.00D+00  3.00D+00  2.66D+00
 E= -2901.19731050450     Delta-E=       -0.000053978207 Rises=F Damp=F
 DIIS: error= 2.21D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19731050450     IErMin= 9 ErrMin= 2.21D-04
 ErrMax= 2.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-06 BMatP= 1.25D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03
 Coeff-Com:  0.598D-03-0.219D-01 0.513D-01 0.227D+00 0.209D+00-0.843D+00
 Coeff-Com: -0.677D+00 0.440D+00 0.161D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.596D-03-0.219D-01 0.512D-01 0.227D+00 0.209D+00-0.841D+00
 Coeff:     -0.675D+00 0.439D+00 0.161D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.78D-05 MaxDP=2.66D-03 DE=-5.40D-05 OVMax= 1.33D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.42D-05    CP:  1.03D+00  1.08D+00  1.02D+00  1.12D+00  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.93D+00
 E= -2901.19734438361     Delta-E=       -0.000033879116 Rises=F Damp=F
 DIIS: error= 7.70D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19734438361     IErMin=10 ErrMin= 7.70D-05
 ErrMax= 7.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 5.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.964D-03-0.170D-01 0.178D-01 0.111D+00 0.183D+00-0.152D+00
 Coeff-Com: -0.468D+00-0.191D+00 0.642D+00 0.874D+00
 Coeff:      0.964D-03-0.170D-01 0.178D-01 0.111D+00 0.183D+00-0.152D+00
 Coeff:     -0.468D+00-0.191D+00 0.642D+00 0.874D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.85D-06 MaxDP=8.11D-04 DE=-3.39D-05 OVMax= 4.08D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.16D-06    CP:  1.03D+00  1.08D+00  1.02D+00  1.12D+00  1.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
 E= -2901.19734757132     Delta-E=       -0.000003187712 Rises=F Damp=F
 DIIS: error= 3.09D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19734757132     IErMin=11 ErrMin= 3.09D-05
 ErrMax= 3.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 1.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-03-0.391D-03-0.463D-02-0.123D-01 0.812D-02 0.954D-01
 Coeff-Com:  0.304D-01-0.140D+00-0.129D+00 0.218D+00 0.934D+00
 Coeff:      0.127D-03-0.391D-03-0.463D-02-0.123D-01 0.812D-02 0.954D-01
 Coeff:      0.304D-01-0.140D+00-0.129D+00 0.218D+00 0.934D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.47D-06 MaxDP=2.04D-04 DE=-3.19D-06 OVMax= 9.56D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  1.03D+00  1.08D+00  1.02D+00  1.12D+00  1.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.28D+00
 E= -2901.19734787166     Delta-E=       -0.000000300336 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19734787166     IErMin=12 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-08 BMatP= 2.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-03 0.243D-02-0.351D-02-0.189D-01-0.237D-01 0.334D-01
 Coeff-Com:  0.908D-01-0.210D-01-0.113D+00-0.876D-01 0.317D+00 0.824D+00
 Coeff:     -0.115D-03 0.243D-02-0.351D-02-0.189D-01-0.237D-01 0.334D-01
 Coeff:      0.908D-01-0.210D-01-0.113D+00-0.876D-01 0.317D+00 0.824D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.58D-07 MaxDP=1.04D-04 DE=-3.00D-07 OVMax= 2.35D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.43D-07    CP:  1.03D+00  1.08D+00  1.02D+00  1.12D+00  1.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.38D+00  1.16D+00
 E= -2901.19734795305     Delta-E=       -0.000000081392 Rises=F Damp=F
 DIIS: error= 1.51D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19734795305     IErMin=13 ErrMin= 1.51D-05
 ErrMax= 1.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-08 BMatP= 7.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-04 0.266D-03 0.503D-03 0.331D-03-0.283D-02-0.146D-01
 Coeff-Com:  0.720D-02 0.144D-01 0.126D-01-0.498D-01-0.723D-01 0.214D+00
 Coeff-Com:  0.890D+00
 Coeff:     -0.292D-04 0.266D-03 0.503D-03 0.331D-03-0.283D-02-0.146D-01
 Coeff:      0.720D-02 0.144D-01 0.126D-01-0.498D-01-0.723D-01 0.214D+00
 Coeff:      0.890D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.27D-07 MaxDP=3.38D-05 DE=-8.14D-08 OVMax= 1.10D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.86D-07    CP:  1.03D+00  1.08D+00  1.02D+00  1.12D+00  1.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.40D+00  1.29D+00  1.45D+00
 E= -2901.19734800904     Delta-E=       -0.000000055985 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19734800904     IErMin=14 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-08 BMatP= 3.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.585D-04-0.130D-02 0.189D-02 0.102D-01 0.120D-01-0.159D-01
 Coeff-Com: -0.541D-01 0.174D-01 0.607D-01 0.464D-01-0.200D+00-0.488D+00
 Coeff-Com:  0.181D+00 0.143D+01
 Coeff:      0.585D-04-0.130D-02 0.189D-02 0.102D-01 0.120D-01-0.159D-01
 Coeff:     -0.541D-01 0.174D-01 0.607D-01 0.464D-01-0.200D+00-0.488D+00
 Coeff:      0.181D+00 0.143D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.98D-07 MaxDP=6.57D-05 DE=-5.60D-08 OVMax= 1.82D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.80D-07    CP:  1.03D+00  1.08D+00  1.02D+00  1.12D+00  1.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.43D+00  1.45D+00  2.42D+00  2.38D+00
 E= -2901.19734809867     Delta-E=       -0.000000089635 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19734809867     IErMin=15 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 2.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.554D-04-0.717D-03-0.130D-03 0.255D-02 0.667D-02 0.167D-01
 Coeff-Com: -0.288D-01-0.866D-02 0.169D-02 0.783D-01-0.203D-01-0.530D+00
 Coeff-Com: -0.103D+01 0.800D+00 0.171D+01
 Coeff:      0.554D-04-0.717D-03-0.130D-03 0.255D-02 0.667D-02 0.167D-01
 Coeff:     -0.288D-01-0.866D-02 0.169D-02 0.783D-01-0.203D-01-0.530D+00
 Coeff:     -0.103D+01 0.800D+00 0.171D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=1.28D-04 DE=-8.96D-08 OVMax= 3.36D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.41D-07    CP:  1.03D+00  1.08D+00  1.02D+00  1.12D+00  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.47D+00  1.78D+00  3.00D+00  3.00D+00  2.61D+00
 E= -2901.19734822163     Delta-E=       -0.000000122961 Rises=F Damp=F
 DIIS: error= 6.69D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19734822163     IErMin=16 ErrMin= 6.69D-06
 ErrMax= 6.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-09 BMatP= 2.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.258D-04 0.735D-03-0.147D-02-0.683D-02-0.586D-02 0.196D-01
 Coeff-Com:  0.283D-01-0.190D-01-0.441D-01 0.223D-03 0.152D+00 0.170D+00
 Coeff-Com: -0.569D+00-0.811D+00 0.633D+00 0.145D+01
 Coeff:     -0.258D-04 0.735D-03-0.147D-02-0.683D-02-0.586D-02 0.196D-01
 Coeff:      0.283D-01-0.190D-01-0.441D-01 0.223D-03 0.152D+00 0.170D+00
 Coeff:     -0.569D+00-0.811D+00 0.633D+00 0.145D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=1.27D-04 DE=-1.23D-07 OVMax= 3.44D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.47D-07    CP:  1.03D+00  1.08D+00  1.02D+00  1.12D+00  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.51D+00  2.08D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00
 E= -2901.19734828003     Delta-E=       -0.000000058398 Rises=F Damp=F
 DIIS: error= 2.13D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19734828003     IErMin=17 ErrMin= 2.13D-06
 ErrMax= 2.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-09 BMatP= 7.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-04 0.333D-03-0.492D-03-0.263D-02-0.336D-02 0.664D-02
 Coeff-Com:  0.730D-02 0.868D-03-0.189D-01-0.108D-01 0.653D-01 0.187D+00
 Coeff-Com:  0.614D-01-0.409D+00-0.224D+00 0.355D+00 0.985D+00
 Coeff:     -0.144D-04 0.333D-03-0.492D-03-0.263D-02-0.336D-02 0.664D-02
 Coeff:      0.730D-02 0.868D-03-0.189D-01-0.108D-01 0.653D-01 0.187D+00
 Coeff:      0.614D-01-0.409D+00-0.224D+00 0.355D+00 0.985D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.68D-07 MaxDP=3.56D-05 DE=-5.84D-08 OVMax= 8.79D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  1.03D+00  1.08D+00  1.02D+00  1.12D+00  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.52D+00  2.14D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.39D+00
 E= -2901.19734828530     Delta-E=       -0.000000005272 Rises=F Damp=F
 DIIS: error= 1.74D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19734828530     IErMin=18 ErrMin= 1.74D-06
 ErrMax= 1.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-10 BMatP= 2.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-05-0.801D-04 0.166D-03 0.796D-03 0.205D-03-0.112D-02
 Coeff-Com: -0.672D-02 0.660D-02 0.298D-02-0.127D-02-0.167D-01 0.722D-02
 Coeff-Com:  0.135D+00 0.891D-01-0.187D+00-0.244D+00 0.169D+00 0.105D+01
 Coeff:      0.278D-05-0.801D-04 0.166D-03 0.796D-03 0.205D-03-0.112D-02
 Coeff:     -0.672D-02 0.660D-02 0.298D-02-0.127D-02-0.167D-01 0.722D-02
 Coeff:      0.135D+00 0.891D-01-0.187D+00-0.244D+00 0.169D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.47D-07 MaxDP=1.60D-05 DE=-5.27D-09 OVMax= 2.51D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.95D-08    CP:  1.03D+00  1.08D+00  1.02D+00  1.12D+00  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.52D+00  2.15D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.74D+00  1.54D+00  1.59D+00
 E= -2901.19734828666     Delta-E=       -0.000000001358 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19734828666     IErMin=19 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 7.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.386D-05-0.103D-03 0.176D-03 0.897D-03 0.937D-03-0.223D-02
 Coeff-Com: -0.309D-02 0.115D-02 0.627D-02 0.247D-02-0.271D-01-0.619D-01
 Coeff-Com:  0.564D-02 0.154D+00 0.410D-01-0.160D+00-0.308D+00 0.325D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.386D-05-0.103D-03 0.176D-03 0.897D-03 0.937D-03-0.223D-02
 Coeff:     -0.309D-02 0.115D-02 0.627D-02 0.247D-02-0.271D-01-0.619D-01
 Coeff:      0.564D-02 0.154D+00 0.410D-01-0.160D+00-0.308D+00 0.325D+00
 Coeff:      0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.96D-08 MaxDP=8.99D-06 DE=-1.36D-09 OVMax= 1.83D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.87D-08    CP:  1.03D+00  1.08D+00  1.02D+00  1.12D+00  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.52D+00  2.16D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.77D+00  1.60D+00  1.81D+00  1.66D+00
 E= -2901.19734828738     Delta-E=       -0.000000000722 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19734828738     IErMin=20 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 3.66D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.502D-06 0.811D-05-0.378D-04-0.171D-03 0.243D-03-0.109D-03
 Coeff-Com:  0.283D-02-0.360D-02-0.128D-03 0.119D-02 0.832D-02-0.326D-02
 Coeff-Com: -0.659D-01-0.509D-01 0.828D-01 0.131D+00-0.589D-02-0.584D+00
 Coeff-Com: -0.254D+00 0.174D+01
 Coeff:      0.502D-06 0.811D-05-0.378D-04-0.171D-03 0.243D-03-0.109D-03
 Coeff:      0.283D-02-0.360D-02-0.128D-03 0.119D-02 0.832D-02-0.326D-02
 Coeff:     -0.659D-01-0.509D-01 0.828D-01 0.131D+00-0.589D-02-0.584D+00
 Coeff:     -0.254D+00 0.174D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.16D-08 MaxDP=1.20D-05 DE=-7.22D-10 OVMax= 3.06D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19734828838     Delta-E=       -0.000000001000 Rises=F Damp=F
 DIIS: error= 9.57D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19734828838     IErMin=20 ErrMin= 9.57D-07
 ErrMax= 9.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 2.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.687D-04-0.185D-03-0.815D-03-0.683D-03 0.282D-02 0.226D-02
 Coeff-Com: -0.180D-02-0.656D-02-0.661D-03 0.325D-01 0.617D-01-0.193D-01
 Coeff-Com: -0.156D+00-0.356D-01 0.168D+00 0.348D+00-0.485D+00-0.127D+01
 Coeff-Com:  0.198D+00 0.217D+01
 Coeff:      0.687D-04-0.185D-03-0.815D-03-0.683D-03 0.282D-02 0.226D-02
 Coeff:     -0.180D-02-0.656D-02-0.661D-03 0.325D-01 0.617D-01-0.193D-01
 Coeff:     -0.156D+00-0.356D-01 0.168D+00 0.348D+00-0.485D+00-0.127D+01
 Coeff:      0.198D+00 0.217D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=2.32D-05 DE=-1.00D-09 OVMax= 6.26D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  1.00D+00
 E= -2901.19734828947     Delta-E=       -0.000000001091 Rises=F Damp=F
 DIIS: error= 4.04D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19734828947     IErMin=20 ErrMin= 4.04D-07
 ErrMax= 4.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 1.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.359D-05-0.105D-04-0.149D-03 0.423D-03-0.110D-02 0.122D-02
 Coeff-Com: -0.769D-03-0.306D-03 0.261D-02 0.124D-01 0.245D-01-0.490D-02
 Coeff-Com: -0.437D-01-0.249D-01 0.729D-01 0.148D+00-0.159D+00-0.706D+00
 Coeff-Com:  0.496D+00 0.118D+01
 Coeff:     -0.359D-05-0.105D-04-0.149D-03 0.423D-03-0.110D-02 0.122D-02
 Coeff:     -0.769D-03-0.306D-03 0.261D-02 0.124D-01 0.245D-01-0.490D-02
 Coeff:     -0.437D-01-0.249D-01 0.729D-01 0.148D+00-0.159D+00-0.706D+00
 Coeff:      0.496D+00 0.118D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.09D-08 MaxDP=1.03D-05 DE=-1.09D-09 OVMax= 2.99D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.13D-08    CP:  1.00D+00  1.44D+00
 E= -2901.19734828960     Delta-E=       -0.000000000122 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19734828960     IErMin=20 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-12 BMatP= 3.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.429D-05-0.178D-04-0.667D-04-0.586D-04 0.228D-03 0.293D-03
 Coeff-Com: -0.167D-03-0.340D-02-0.604D-02 0.355D-02 0.177D-01 0.263D-02
 Coeff-Com: -0.211D-01-0.411D-01 0.856D-01 0.165D+00-0.124D+00-0.264D+00
 Coeff-Com:  0.187D+00 0.997D+00
 Coeff:      0.429D-05-0.178D-04-0.667D-04-0.586D-04 0.228D-03 0.293D-03
 Coeff:     -0.167D-03-0.340D-02-0.604D-02 0.355D-02 0.177D-01 0.263D-02
 Coeff:     -0.211D-01-0.411D-01 0.856D-01 0.165D+00-0.124D+00-0.264D+00
 Coeff:      0.187D+00 0.997D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.41D-08 MaxDP=1.61D-06 DE=-1.22D-10 OVMax= 5.32D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.69D-09    CP:  1.00D+00  1.51D+00  1.26D+00
 E= -2901.19734828971     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 8.90D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19734828971     IErMin=20 ErrMin= 8.90D-08
 ErrMax= 8.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-12 BMatP= 4.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.242D-04-0.697D-04 0.175D-03-0.186D-03 0.204D-03 0.582D-04
 Coeff-Com: -0.127D-02-0.396D-02-0.379D-02 0.648D-02 0.858D-02-0.230D-02
 Coeff-Com: -0.251D-01 0.101D-02 0.769D-01 0.705D-01-0.154D+00-0.125D+00
 Coeff-Com:  0.297D+00 0.855D+00
 Coeff:      0.242D-04-0.697D-04 0.175D-03-0.186D-03 0.204D-03 0.582D-04
 Coeff:     -0.127D-02-0.396D-02-0.379D-02 0.648D-02 0.858D-02-0.230D-02
 Coeff:     -0.251D-01 0.101D-02 0.769D-01 0.705D-01-0.154D+00-0.125D+00
 Coeff:      0.297D+00 0.855D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.02D-09 MaxDP=4.01D-07 DE=-1.12D-10 OVMax= 8.21D-07

 Error on total polarization charges =  0.01167
 SCF Done:  E(UBHandHLYP) =  -2901.19734829     A.U. after   24 cycles
            NFock= 24  Conv=0.40D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896901259805D+03 PE=-1.073351228618D+04 EE= 2.996059601159D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 16:39:44 2021, MaxMem=   805306368 cpu:      6702.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 Leave Link  701 at Thu Mar  4 16:39:52 2021, MaxMem=   805306368 cpu:        33.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 16:39:52 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 16:42:08 2021, MaxMem=   805306368 cpu:       541.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 7.59902130D+00-5.65899591D+00 2.79024635D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002151720   -0.002776637    0.002170573
      2        6          -0.001538743    0.006123439   -0.001725204
      3        1          -0.000802789    0.000203405    0.000647019
      4        1           0.001452991   -0.001026800    0.000393931
      5        1           0.002111774   -0.001263931    0.000647917
      6        1           0.002602191    0.001891887   -0.002172418
      7        6           0.000725062    0.000879524   -0.000341105
      8        6          -0.000872790    0.000615046    0.003271056
      9        1          -0.000167280    0.000011140   -0.000364300
     10        1           0.000114948    0.001377427    0.000286539
     11        1           0.000169325    0.000282399   -0.000070053
     12        6          -0.001255398    0.001963790   -0.015453374
     13        7           0.003397099   -0.000974702    0.002124680
     14        1          -0.001768381    0.000723304   -0.000026141
     15        8           0.000836546   -0.001898201    0.004000139
     16        1          -0.000420439   -0.001029566    0.001077568
     17        8          -0.001577418   -0.001485993    0.005966306
     18       29           0.000936378    0.001916862   -0.000114017
     19       17           0.001967383   -0.001249844   -0.000134997
     20        8           0.000946310    0.000007748    0.000200176
     21        8           0.001979565   -0.002442921   -0.000288225
     22        1          -0.000789922    0.001436060    0.000260026
     23        1           0.000708722   -0.000147112   -0.000360269
     24        1          -0.000890559   -0.000019856    0.000535024
     25        1          -0.000682081   -0.000586923   -0.000558531
     26        1          -0.000422433   -0.000131829    0.000768891
     27        1           0.000272321   -0.001199947   -0.000574838
     28        7           0.001702778   -0.000959538    0.003896439
     29        6          -0.008900348   -0.012301895   -0.006112970
     30        8           0.001116721    0.005370691    0.001108199
     31        8           0.003279659    0.004318273    0.006463339
     32        1          -0.002003740   -0.000294070   -0.001172812
     33        1           0.000319208   -0.000529225   -0.002000277
     34        1           0.001086481    0.001848013   -0.001660364
     35        1          -0.001481420    0.001349985   -0.000687927
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015453374 RMS     0.002877766
 Leave Link  716 at Thu Mar  4 16:42:08 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012323548 RMS     0.002400489
 Search for a local minimum.
 Step number  14 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24005D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13
 ITU=  0  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.95351.
 Iteration  1 RMS(Cart)=  0.15790694 RMS(Int)=  0.00599015
 Iteration  2 RMS(Cart)=  0.01200029 RMS(Int)=  0.00003313
 Iteration  3 RMS(Cart)=  0.00006104 RMS(Int)=  0.00002047
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002047
 ITry= 1 IFail=0 DXMaxC= 6.53D-01 DCOld= 1.00D+10 DXMaxT= 1.77D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88877  -0.00529  -0.01570   0.00000  -0.01570   2.87307
    R2        2.04550   0.00097   0.00079   0.00000   0.00079   2.04629
    R3        2.04736  -0.00053  -0.00128   0.00000  -0.00128   2.04607
    R4        2.04772  -0.00009   0.00035   0.00000   0.00035   2.04807
    R5        2.05456  -0.00217  -0.00471   0.00000  -0.00471   2.04984
    R6        2.81471  -0.00042   0.00188   0.00000   0.00188   2.81659
    R7        2.87135  -0.00328  -0.00793   0.00000  -0.00793   2.86342
    R8        2.87306   0.00257   0.00471   0.00000   0.00471   2.87776
    R9        2.04929   0.00034   0.00102   0.00000   0.00102   2.05031
   R10        2.04868   0.00048   0.00147   0.00000   0.00147   2.05015
   R11        2.04638   0.00011   0.00066   0.00000   0.00066   2.04705
   R12        2.86679   0.00153   0.00405   0.00000   0.00405   2.87084
   R13        2.78367  -0.00430  -0.00437   0.00000  -0.00437   2.77930
   R14        2.05378   0.00011  -0.00009   0.00000  -0.00009   2.05369
   R15        2.47999   0.00059  -0.00052   0.00000  -0.00052   2.47947
   R16        2.27270   0.00056   0.00011   0.00000   0.00011   2.27281
   R17        3.85030  -0.00027   0.00304   0.00000   0.00304   3.85334
   R18        1.90944   0.00030   0.00088   0.00000   0.00088   1.91032
   R19        1.90529   0.00072   0.00121   0.00000   0.00121   1.90649
   R20        1.80766  -0.00091  -0.00123   0.00000  -0.00123   1.80643
   R21        4.26647   0.00048   0.00641   0.00000   0.00641   4.27288
   R22        3.92303   0.00027   0.00893   0.00000   0.00893   3.93197
   R23        3.93867   0.00109  -0.00160   0.00000  -0.00160   3.93708
   R24        1.80594   0.00054   0.00121   0.00000   0.00121   1.80716
   R25        1.80783  -0.00124  -0.00155   0.00000  -0.00155   1.80629
   R26        1.80827  -0.00155  -0.00216   0.00000  -0.00216   1.80610
   R27        1.81204   0.00416   0.00134   0.00000   0.00134   1.81339
   R28        3.74874   0.00349   0.04866   0.00000   0.04866   3.79739
   R29        1.92033  -0.00102  -0.00200   0.00000  -0.00200   1.91833
   R30        1.91768   0.00127   0.00182   0.00000   0.00182   1.91950
   R31        1.92401  -0.00209  -0.00465   0.00000  -0.00465   1.91936
   R32        2.25497   0.00156   0.00690   0.00000   0.00690   2.26186
   R33        2.49894  -0.00502  -0.01368   0.00000  -0.01368   2.48526
   R34        1.80581   0.00233   0.00408   0.00000   0.00408   1.80989
    A1        1.90476   0.00132   0.00787   0.00000   0.00787   1.91263
    A2        1.93636  -0.00175  -0.00985   0.00000  -0.00984   1.92652
    A3        1.96791  -0.00341  -0.02032   0.00000  -0.02031   1.94760
    A4        1.86031   0.00097   0.01106   0.00000   0.01106   1.87136
    A5        1.89971   0.00119   0.00792   0.00000   0.00792   1.90763
    A6        1.89139   0.00196   0.00500   0.00000   0.00501   1.89640
    A7        1.92391  -0.00020   0.00318   0.00000   0.00318   1.92709
    A8        1.94507  -0.00257  -0.01467   0.00000  -0.01467   1.93040
    A9        1.98161   0.00302   0.01076   0.00000   0.01076   1.99237
   A10        1.83364   0.00263   0.02239   0.00000   0.02239   1.85603
   A11        1.89589  -0.00163  -0.01225   0.00000  -0.01225   1.88364
   A12        1.87696  -0.00131  -0.00873   0.00000  -0.00873   1.86822
   A13        1.94371  -0.00025   0.00004   0.00000   0.00004   1.94375
   A14        1.95023   0.00131   0.00501   0.00000   0.00501   1.95524
   A15        1.90583   0.00008  -0.00088   0.00000  -0.00088   1.90495
   A16        1.89455  -0.00016   0.00253   0.00000   0.00253   1.89708
   A17        1.89921  -0.00015  -0.00194   0.00000  -0.00194   1.89727
   A18        1.86818  -0.00090  -0.00514   0.00000  -0.00514   1.86304
   A19        1.97830   0.00427   0.01253   0.00000   0.01253   1.99083
   A20        1.95754   0.00327   0.00767   0.00000   0.00767   1.96521
   A21        1.90770  -0.00155   0.00266   0.00000   0.00266   1.91036
   A22        1.89628  -0.00727  -0.01575   0.00000  -0.01575   1.88053
   A23        1.83558   0.00114  -0.00051   0.00000  -0.00051   1.83507
   A24        1.88226  -0.00017  -0.00825   0.00000  -0.00825   1.87401
   A25        2.06081   0.00395   0.00461   0.00000   0.00468   2.06549
   A26        2.12977  -0.00282   0.00007   0.00000   0.00013   2.12991
   A27        2.09054  -0.00077  -0.00316   0.00000  -0.00310   2.08744
   A28        2.00280  -0.00608  -0.00971   0.00000  -0.00971   1.99308
   A29        1.91481   0.00131  -0.00056   0.00000  -0.00056   1.91425
   A30        1.89783   0.00208   0.00967   0.00000   0.00967   1.90750
   A31        1.82418   0.00133   0.00713   0.00000   0.00713   1.83131
   A32        1.97013   0.00222  -0.00884   0.00000  -0.00884   1.96129
   A33        1.84601  -0.00049   0.00318   0.00000   0.00318   1.84919
   A34        1.98029  -0.00006  -0.00443   0.00000  -0.00443   1.97586
   A35        1.54021   0.00032   0.00552   0.00000   0.00549   1.54570
   A36        1.49409   0.00221   0.02445   0.00000   0.02444   1.51853
   A37        1.60069  -0.00084  -0.01036   0.00000  -0.01038   1.59031
   A38        1.64977  -0.00148  -0.01255   0.00000  -0.01255   1.63722
   A39        1.94655   0.00073  -0.00483   0.00000  -0.00482   1.94173
   A40        2.09500  -0.00032  -0.00840   0.00000  -0.00840   2.08661
   A41        1.86763  -0.00038  -0.00501   0.00000  -0.00500   1.86263
   A42        1.99383  -0.00360  -0.00592   0.00000  -0.00592   1.98791
   A43        1.96995   0.00903   0.00785   0.00000   0.00785   1.97780
   A44        1.86848  -0.00261  -0.00483   0.00000  -0.00483   1.86365
   A45        2.57690   0.01232   0.01342   0.00000   0.01342   2.59032
   A46        1.94385  -0.00171  -0.01005   0.00000  -0.01004   1.93381
   A47        1.97833  -0.00269  -0.02403   0.00000  -0.02403   1.95430
   A48        1.94145   0.00079   0.00689   0.00000   0.00689   1.94834
   A49        1.86205   0.00230   0.01527   0.00000   0.01528   1.87733
   A50        1.87589   0.00050   0.00616   0.00000   0.00616   1.88205
   A51        1.85639   0.00112   0.00789   0.00000   0.00789   1.86428
   A52        2.13869  -0.00246  -0.00864   0.00000  -0.00860   2.13008
   A53        2.03091   0.00431   0.01889   0.00000   0.01893   2.04984
   A54        2.10989  -0.00154  -0.00681   0.00000  -0.00678   2.10311
   A55        1.99204   0.00603   0.00622   0.00000   0.00634   1.99838
   A56        2.24502  -0.00313   0.01807   0.00000   0.01819   2.26321
   A57        2.00934  -0.00235   0.00112   0.00000   0.00125   2.01059
   A58        3.14386   0.00073   0.01190   0.00000   0.01189   3.15575
   A59        3.25046  -0.00232  -0.02291   0.00000  -0.02293   3.22753
   A60        3.12431  -0.00255  -0.06131   0.00000  -0.06131   3.06299
   A61        3.05156   0.00118  -0.01521   0.00000  -0.01516   3.03640
    D1        0.98987   0.00089   0.05044   0.00000   0.05044   1.04031
    D2       -1.03906  -0.00068   0.02982   0.00000   0.02982  -1.00924
    D3        3.12144   0.00077   0.04452   0.00000   0.04451  -3.11723
    D4       -1.05483  -0.00007   0.03798   0.00000   0.03798  -1.01685
    D5       -3.08376  -0.00164   0.01736   0.00000   0.01736  -3.06640
    D6        1.07674  -0.00019   0.03205   0.00000   0.03205   1.10879
    D7        3.10317   0.00109   0.05252   0.00000   0.05253  -3.12749
    D8        1.07424  -0.00048   0.03190   0.00000   0.03191   1.10614
    D9       -1.04845   0.00096   0.04660   0.00000   0.04660  -1.00185
   D10        1.09137  -0.00048   0.05320   0.00000   0.05320   1.14457
   D11       -1.00862  -0.00032   0.05724   0.00000   0.05725  -0.95137
   D12       -3.09953  -0.00046   0.05884   0.00000   0.05884  -3.04069
   D13       -0.99203  -0.00046   0.04386   0.00000   0.04385  -0.94817
   D14       -3.09201  -0.00031   0.04790   0.00000   0.04790  -3.04411
   D15        1.10026  -0.00045   0.04950   0.00000   0.04950   1.14975
   D16       -3.00946   0.00072   0.05117   0.00000   0.05116  -2.95830
   D17        1.17373   0.00088   0.05521   0.00000   0.05521   1.22895
   D18       -0.91718   0.00074   0.05681   0.00000   0.05681  -0.86037
   D19        2.12349  -0.00283  -0.01085   0.00000  -0.01085   2.11264
   D20       -1.10983   0.00103   0.06191   0.00000   0.06191  -1.04792
   D21       -2.01265  -0.00221  -0.00852   0.00000  -0.00852  -2.02117
   D22        1.03721   0.00165   0.06425   0.00000   0.06425   1.10146
   D23       -0.03677  -0.00061   0.00717   0.00000   0.00717  -0.02960
   D24        3.01309   0.00325   0.07993   0.00000   0.07993   3.09303
   D25        1.02026  -0.00215  -0.00635   0.00000  -0.00635   1.01391
   D26       -1.13513   0.00169  -0.00110   0.00000  -0.00110  -1.13623
   D27        3.06143   0.00086   0.00259   0.00000   0.00259   3.06402
   D28       -1.10179  -0.00269  -0.01320   0.00000  -0.01320  -1.11499
   D29        3.02599   0.00114  -0.00794   0.00000  -0.00794   3.01805
   D30        0.93937   0.00032  -0.00425   0.00000  -0.00425   0.93512
   D31        3.11806  -0.00243  -0.00932   0.00000  -0.00932   3.10874
   D32        0.96267   0.00140  -0.00407   0.00000  -0.00407   0.95860
   D33       -1.12395   0.00058  -0.00038   0.00000  -0.00038  -1.12433
   D34        0.68917   0.00314   0.05917   0.00000   0.05917   0.74834
   D35       -2.38318  -0.00294  -0.03860   0.00000  -0.03860  -2.42178
   D36        2.87780   0.00490   0.06598   0.00000   0.06598   2.94378
   D37       -0.19456  -0.00118  -0.03179   0.00000  -0.03179  -0.22634
   D38       -1.39383   0.00194   0.04920   0.00000   0.04920  -1.34463
   D39        1.81700  -0.00414  -0.04857   0.00000  -0.04857   1.76843
   D40        2.76427  -0.00021   0.00135   0.00000   0.00135   2.76561
   D41        0.71728   0.00107  -0.00112   0.00000  -0.00112   0.71616
   D42       -1.29396  -0.00021  -0.01005   0.00000  -0.01005  -1.30402
   D43        0.56355  -0.00262  -0.00846   0.00000  -0.00846   0.55509
   D44       -1.48344  -0.00134  -0.01093   0.00000  -0.01093  -1.49437
   D45        2.78850  -0.00262  -0.01986   0.00000  -0.01986   2.76864
   D46       -1.41748  -0.00024   0.00385   0.00000   0.00385  -1.41363
   D47        2.81872   0.00103   0.00138   0.00000   0.00138   2.82010
   D48        0.80748  -0.00025  -0.00755   0.00000  -0.00755   0.79992
   D49       -0.00123  -0.00188  -0.03713   0.00000  -0.03714  -0.03837
   D50        3.07274   0.00397   0.05831   0.00000   0.05831   3.13105
   D51        1.11301  -0.00077  -0.00557   0.00000  -0.00556   1.10745
   D52       -2.12048   0.00018  -0.02527   0.00000  -0.02529  -2.14577
   D53       -3.07229  -0.00169  -0.00694   0.00000  -0.00692  -3.07921
   D54       -0.02260  -0.00074  -0.02664   0.00000  -0.02666  -0.04925
   D55       -1.07468  -0.00044  -0.00328   0.00000  -0.00327  -1.07795
   D56        1.97501   0.00051  -0.02298   0.00000  -0.02300   1.95201
   D57       -2.91765   0.00078   0.02059   0.00000   0.02058  -2.89707
   D58        1.16209   0.00089   0.04014   0.00000   0.04013   1.20222
   D59        0.20656  -0.00182  -0.04159   0.00000  -0.04159   0.16497
   D60       -1.99688  -0.00171  -0.02204   0.00000  -0.02205  -2.01892
   D61       -0.51974  -0.00013   0.01994   0.00000   0.01994  -0.49979
   D62        1.64494   0.00066   0.00168   0.00000   0.00168   1.64662
   D63       -2.72518   0.00036   0.05219   0.00000   0.05220  -2.67298
   D64       -0.56050   0.00115   0.03393   0.00000   0.03394  -0.52656
   D65        2.41091  -0.00111  -0.00385   0.00000  -0.00385   2.40706
   D66       -1.73222  -0.00022  -0.00876   0.00000  -0.00877  -1.74098
   D67       -0.71339   0.00144   0.05746   0.00000   0.05746  -0.65593
   D68        1.42666   0.00233   0.05255   0.00000   0.05254   1.47921
   D69        0.12511   0.00397   0.06807   0.00000   0.06807   0.19318
   D70        2.33375   0.00364   0.06223   0.00000   0.06223   2.39597
   D71       -0.09735   0.00386   0.01358   0.00000   0.01356  -0.08379
   D72       -2.93345   0.00178  -0.12341   0.00000  -0.12338  -3.05682
   D73       -2.82423  -0.00204  -0.18734   0.00000  -0.18734  -3.01158
   D74        0.05484  -0.00064  -0.06803   0.00000  -0.06803  -0.01318
   D75        0.22725   0.00170  -0.11588   0.00000  -0.11589   0.11136
   D76        3.10633   0.00310   0.00342   0.00000   0.00343   3.10975
         Item               Value     Threshold  Converged?
 Maximum Force            0.012324     0.000450     NO 
 RMS     Force            0.002400     0.000300     NO 
 Maximum Displacement     0.653034     0.001800     NO 
 RMS     Displacement     0.161579     0.001200     NO 
 Predicted change in Energy=-3.910489D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 16:42:08 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.842398    1.631784   -0.373634
      2          6           0       -4.108985    0.421663    0.182438
      3          1           0       -5.819434    1.707383    0.087068
      4          1           0       -4.998207    1.521369   -1.439396
      5          1           0       -4.291197    2.548058   -0.196941
      6          1           0       -4.669723   -0.485208   -0.017051
      7          6           0        3.126456    2.861575   -0.272856
      8          6           0        2.521040    1.593007    0.313036
      9          1           0        3.257022    2.777877   -1.346694
     10          1           0        4.084697    3.100191    0.176400
     11          1           0        2.468530    3.697144   -0.066971
     12          6           0        3.335490    0.338263    0.048088
     13          7           0        1.151668    1.347690   -0.164174
     14          1           0        2.476859    1.679474    1.395454
     15          8           0        4.638997    0.401499    0.183840
     16          1           0        4.951898    1.275107    0.413372
     17          8           0        2.819280   -0.706091   -0.250889
     18         29           0        0.546432   -0.593033   -0.005432
     19         17           0        0.049377   -2.791724    0.171556
     20          8           0        0.730431   -0.426585    2.060429
     21          8           0        0.190705   -0.535573   -2.057445
     22          1           0        0.474553   -1.321249   -2.521774
     23          1           0        1.092039    1.559163   -1.150904
     24          1           0        0.519380    1.985911    0.294860
     25          1           0       -0.733220   -0.401323   -2.279198
     26          1           0        0.711557   -1.285506    2.480451
     27          1           0        0.122386    0.129732    2.544613
     28          7           0       -3.983496    0.519726    1.664381
     29          6           0       -2.710391    0.236285   -0.370349
     30          8           0       -1.744937    0.220131    0.336949
     31          8           0       -2.589127    0.069416   -1.669212
     32          1           0       -3.412259    0.068730   -2.158848
     33          1           0       -4.895689    0.472435    2.107294
     34          1           0       -3.547868    1.391049    1.952094
     35          1           0       -3.414749   -0.232030    2.042540
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520363   0.000000
     3  H    1.082849   2.141917   0.000000
     4  H    1.082736   2.151839   1.743303   0.000000
     5  H    1.083789   2.167645   1.767174   1.760013   0.000000
     6  H    2.153746   1.084730   2.477929   2.481394   3.062082
     7  C    8.063818   7.649318   9.027217   8.316676   7.424664
     8  C    7.395487   6.733968   8.344318   7.721089   6.897737
     9  H    8.237777   7.883403   9.251146   8.350821   7.638741
    10  H    9.063762   8.620382  10.001986   9.359627   8.402372
    11  H    7.603251   7.352189   8.524860   7.897450   6.857930
    12  C    8.290289   7.446154   9.256816   8.547681   7.944154
    13  N    6.004449   5.352769   6.984896   6.283098   5.573755
    14  H    7.530171   6.813724   8.398878   7.996123   7.006908
    15  O    9.577120   8.748005  10.540089   9.836905   9.192447
    16  H    9.832336   9.103917  10.784941  10.124129   9.350278
    17  O    8.011369   7.032813   8.975882   8.215061   7.819928
    18  Cu   5.841649   4.768418   6.769396   6.104913   5.771116
    19  Cl   6.617712   5.255278   7.395407   6.831987   6.891273
    20  O    6.420122   5.259879   7.165802   6.990035   6.257873
    21  O    5.732782   4.941732   6.763991   5.615853   5.749584
    22  H    6.450184   5.599939   7.456067   6.261239   6.564203
    23  H    5.985563   5.488384   7.023034   6.097192   5.555826
    24  H    5.414883   4.886847   6.348333   5.802345   4.868217
    25  H    4.964880   4.258256   5.992948   4.753117   5.068909
    26  H    6.892227   5.606506   7.572286   7.472961   6.847787
    27  H    5.951588   4.854853   6.620705   6.635469   5.730980
    28  N    2.475458   1.490476   2.696130   3.415605   2.770078
    29  C    2.548113   1.515257   3.469800   2.833444   2.805943
    30  O    3.477349   2.377648   4.344639   3.928408   3.491092
    31  O    3.032614   2.421292   4.025213   2.822171   3.347879
    32  H    2.770456   2.468119   3.677474   2.267819   3.281567
    33  H    2.738966   2.080037   2.541597   3.699970   3.159607
    34  H    2.672597   2.094337   2.956080   3.690891   2.551384
    35  H    3.368958   2.090277   3.656187   4.207805   3.675911
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.488039   0.000000
     8  C    7.492330   1.522846   0.000000
     9  H    8.674616   1.084980   2.168015   0.000000
    10  H    9.462156   1.084894   2.176074   1.763164   0.000000
    11  H    8.273405   1.083250   2.138821   1.761948   1.739994
    12  C    8.047719   2.552215   1.519181   2.811279   2.864616
    13  N    6.104897   2.490671   1.470744   2.806475   3.433644
    14  H    7.599649   2.145366   1.086765   3.055245   2.467727
    15  O    9.353014   2.923752   2.433542   3.146357   2.755040
    16  H    9.790790   2.513966   2.453610   2.868581   2.034484
    17  O    7.495908   3.580932   2.385961   3.678375   4.033812
    18  Cu   5.217282   4.319995   2.962984   4.528722   5.117841
    19  Cl   5.255997   6.451798   5.035374   6.604129   7.141323
    20  O    5.786279   4.690111   3.215340   5.316082   5.219082
    21  O    5.271576   4.831563   3.947213   4.570167   5.776852
    22  H    5.782403   5.439323   4.551608   5.091737   6.313669
    23  H    6.217957   2.570232   2.046046   2.492137   3.618357
    24  H    5.755911   2.808190   2.039937   3.288859   3.737264
    25  H    4.540969   5.437739   4.613809   5.186416   6.442274
    26  H    5.986332   5.532695   4.032090   6.134942   5.993419
    27  H    5.468508   4.942219   3.588127   5.655165   5.489260
    28  N    2.075575   7.732306   6.729565   8.160326   8.600502
    29  C    2.117630   6.400815   5.447529   6.559189   7.394195
    30  O    3.029388   5.574904   4.481509   5.864837   6.504242
    31  O    2.714061   6.512591   5.688975   6.451142   7.558559
    32  H    2.544673   7.356068   6.605881   7.244196   8.417095
    33  H    2.341149   8.702178   7.712517   9.149415   9.554099
    34  H    2.942181   7.187450   6.289589   7.688421   8.020618
    35  H    2.425072   7.597289   6.446358   8.065914   8.415930
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.470870   0.000000
    13  N    2.695090   2.415176   0.000000
    14  H    2.491937   2.086022   2.073319   0.000000
    15  O    3.954126   1.312082   3.630131   2.788560   0.000000
    16  H    3.502015   1.903651   3.844551   2.693291   0.955921
    17  O    4.421010   1.202720   2.646973   2.918667   2.174193
    18  Cu   4.701476   2.940922   2.039098   3.294438   4.215923
    19  Cl   6.929257   4.539889   4.296802   5.232800   5.591192
    20  O    4.954994   3.379473   2.876517   2.815615   4.414090
    21  O    5.202535   3.884138   2.838064   4.696323   5.068408
    22  H    5.931802   4.188451   3.624913   5.325245   5.256500
    23  H    2.764164   2.821568   1.010896   2.901058   3.962655
    24  H    2.618860   3.272019   1.008873   2.266481   4.415193
    25  H    5.651778   4.745277   3.329441   5.304469   5.964210
    26  H    5.865417   3.929127   3.757853   3.617266   4.852339
    27  H    5.005117   4.074330   3.143307   3.043980   5.103615
    28  N    7.397446   7.497525   5.513534   6.569134   8.749478
    29  C    6.236250   6.061201   4.024081   5.666429   7.372104
    30  O    5.477781   5.090003   3.148466   4.590608   6.388345
    31  O    6.427090   6.174340   4.229973   6.135852   7.469260
    32  H    7.219766   7.104599   5.142363   7.064650   8.391760
    33  H    8.328139   8.485908   6.518909   7.504541   9.727022
    34  H    6.752166   7.219017   5.154232   6.057258   8.433901
    35  H    7.382507   7.061784   5.311993   6.227649   8.289689
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985708   0.000000
    18  Cu   4.803487   2.288858   0.000000
    19  Cl   6.374347   3.492947   2.261112   0.000000
    20  O    4.840386   3.127875   2.080707   3.102508   0.000000
    21  O    5.661489   3.194077   2.083411   3.174686   4.154524
    22  H    5.950022   3.321608   2.620580   3.097918   4.675732
    23  H    4.174465   2.987433   2.498347   4.665432   3.792968
    24  H    4.490713   3.582492   2.596509   4.802280   2.996984
    25  H    6.510064   4.102094   2.616156   3.511790   4.579877
    26  H    5.367499   3.498347   2.585807   2.835166   0.956305
    27  H    5.401691   3.973244   2.684201   3.764523   0.955847
    28  N    9.054109   7.172771   4.954468   5.427549   4.824258
    29  C    7.772004   5.610668   3.380507   4.132653   4.264661
    30  O    6.779854   4.694200   2.455368   3.509727   3.084813
    31  O    7.915675   5.644813   3.610918   4.305375   5.017540
    32  H    8.833504   6.562982   4.554817   5.059240   5.933761
    33  H   10.024402   8.152956   5.934266   6.233418   5.697690
    34  H    8.638699   7.056323   4.952956   5.797075   4.649664
    35  H    8.656006   6.659404   4.473864   4.696039   4.149782
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955749   0.000000
    23  H    2.454005   3.249207   0.000000
    24  H    3.463993   4.344276   1.612540   0.000000
    25  H    0.959602   1.537473   2.906566   3.727421   0.000000
    26  H    4.628843   5.007963   4.628568   3.939023   5.052071
    27  H    4.650402   5.281822   4.079258   2.943534   4.927803
    28  N    5.691187   6.386492   5.896382   4.929623   5.192729
    29  C    3.443605   4.147096   4.100945   3.732977   2.821250
    30  O    3.170320   3.933737   3.472053   2.871739   2.872978
    31  O    2.871272   3.470871   4.004869   4.146486   2.009494
    32  H    3.654698   4.143798   4.850365   5.015382   2.722624
    33  H    6.650755   7.313349   6.902878   5.907496   6.109903
    34  H    5.810784   6.599388   5.584406   4.432019   5.388754
    35  H    5.468210   6.094754   5.806685   4.842625   5.088878
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534320   0.000000
    28  N    5.095915   4.217246   0.000000
    29  C    4.706658   4.066077   2.416870   0.000000
    30  O    3.591086   2.892896   2.619729   1.196926   0.000000
    31  O    5.472662   5.011214   3.641413   1.315141   2.181755
    32  H    6.353181   5.883875   3.891888   1.928581   3.005310
    33  H    5.888193   5.048740   1.015138   3.312101   3.622846
    34  H    5.058241   3.925909   1.015753   2.725544   2.688922
    35  H    4.281119   3.590859   1.015684   2.556848   2.429354
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957753   0.000000
    33  H    4.443496   4.534701   0.000000
    34  H    3.972374   4.320505   1.638463   0.000000
    35  H    3.814397   4.212141   1.641234   1.631038   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.74D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.809467   -1.675823   -0.327467
      2          6           0        4.089497   -0.438620    0.184855
      3          1           0        5.786092   -1.745103    0.135098
      4          1           0        4.965406   -1.605726   -1.396619
      5          1           0        4.248731   -2.579174   -0.117391
      6          1           0        4.659649    0.454409   -0.047665
      7          6           0       -3.171906   -2.816170   -0.177562
      8          6           0       -2.552472   -1.533749    0.361660
      9          1           0       -3.302618   -2.770012   -1.253649
     10          1           0       -4.132193   -3.028143    0.280600
     11          1           0       -2.522698   -3.650703    0.058056
     12          6           0       -3.353798   -0.280810    0.051933
     13          7           0       -1.181035   -1.320474   -0.124921
     14          1           0       -2.508163   -1.581443    1.446474
     15          8           0       -4.657771   -0.325196    0.190649
     16          1           0       -4.979716   -1.186539    0.451844
     17          8           0       -2.826807    0.746477   -0.284963
     18         29           0       -0.555052    0.618164   -0.036904
     19         17           0       -0.034486    2.816398    0.060070
     20          8           0       -0.738804    0.528576    2.033736
     21          8           0       -0.201949    0.482675   -2.085699
     22          1           0       -0.477881    1.254008   -2.578003
     23          1           0       -1.124615   -1.568149   -1.103381
     24          1           0       -0.555121   -1.948361    0.356550
     25          1           0        0.720282    0.330647   -2.302987
     26          1           0       -0.710394    1.401888    2.422373
     27          1           0       -0.136236   -0.016298    2.537390
     28          7           0        3.964412   -0.481631    1.669451
     29          6           0        2.692416   -0.258479   -0.373462
     30          8           0        1.727876   -0.206445    0.333353
     31          8           0        2.571672   -0.137453   -1.677444
     32          1           0        3.394289   -0.163264   -2.167266
     33          1           0        4.877486   -0.428062    2.109827
     34          1           0        3.519827   -1.337277    1.988778
     35          1           0        3.404054    0.289338    2.020476
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5979642      0.2196840      0.1951938
 Leave Link  202 at Thu Mar  4 16:42:08 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.5874587083 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2631
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.85D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     153
 GePol: Fraction of low-weight points (<1% of avg)   =       5.82%
 GePol: Cavity surface area                          =    349.078 Ang**2
 GePol: Cavity volume                                =    366.080 Ang**3
 Leave Link  301 at Thu Mar  4 16:42:08 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.92D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 16:42:09 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 16:42:09 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002158   -0.000198    0.001018 Ang=   0.27 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998415   -0.052501    0.002740   -0.020102 Ang=  -6.45 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.65D-02
 Max alpha theta=  6.727 degrees.
 Max  beta theta=  6.775 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Mar  4 16:42:11 2021, MaxMem=   805306368 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20766483.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2631.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.42D-15 for   2620   2550.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2631.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.00D-10 for   2612   2287.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.66D-15 for    641.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.07D-15 for   2198   1218.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    363.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.10D-16 for   2590   1881.
 E= -2901.20009223884    
 DIIS: error= 1.41D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20009223884     IErMin= 1 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-05 BMatP= 2.36D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   250.644 Goal=   None    Shift=    0.000
 Gap=   324.887 Goal=   None    Shift=    0.000
 RMSDP=1.08D-04 MaxDP=2.50D-02              OVMax= 9.59D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.36D-05    CP:  1.00D+00
 E= -2901.20009919354     Delta-E=       -0.000006954695 Rises=F Damp=F
 DIIS: error= 9.04D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20009919354     IErMin= 2 ErrMin= 9.04D-06
 ErrMax= 9.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-07 BMatP= 2.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-01 0.101D+01
 Coeff:     -0.104D-01 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.57D-06 MaxDP=1.37D-03 DE=-6.95D-06 OVMax= 1.25D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.31D-06    CP:  1.00D+00  1.06D+00
 E= -2901.20009927491     Delta-E=       -0.000000081369 Rises=F Damp=F
 DIIS: error= 6.96D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20009927491     IErMin= 3 ErrMin= 6.96D-06
 ErrMax= 6.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 3.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-01 0.461D+00 0.558D+00
 Coeff:     -0.191D-01 0.461D+00 0.558D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=2.71D-04 DE=-8.14D-08 OVMax= 4.81D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.50D-07    CP:  1.00D+00  1.06D+00  9.20D-01
 E= -2901.20009932397     Delta-E=       -0.000000049064 Rises=F Damp=F
 DIIS: error= 2.20D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20009932397     IErMin= 4 ErrMin= 2.20D-06
 ErrMax= 2.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 2.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.603D-02 0.969D-01 0.203D+00 0.706D+00
 Coeff:     -0.603D-02 0.969D-01 0.203D+00 0.706D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.27D-07 MaxDP=2.41D-05 DE=-4.91D-08 OVMax= 1.56D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.86D-07    CP:  1.00D+00  1.06D+00  9.59D-01  1.09D+00
 E= -2901.20009932575     Delta-E=       -0.000000001781 Rises=F Damp=F
 DIIS: error= 9.97D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20009932575     IErMin= 5 ErrMin= 9.97D-07
 ErrMax= 9.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 1.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.266D-03-0.297D-01 0.696D-02 0.333D+00 0.690D+00
 Coeff:      0.266D-03-0.297D-01 0.696D-02 0.333D+00 0.690D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=6.51D-06 DE=-1.78D-09 OVMax= 5.88D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.49D-08    CP:  1.00D+00  1.06D+00  9.82D-01  1.13D+00  9.91D-01
 E= -2901.20009932635     Delta-E=       -0.000000000594 Rises=F Damp=F
 DIIS: error= 8.76D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20009932635     IErMin= 6 ErrMin= 8.76D-07
 ErrMax= 8.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-10 BMatP= 2.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.493D-03-0.207D-01-0.875D-02 0.119D+00 0.344D+00 0.565D+00
 Coeff:      0.493D-03-0.207D-01-0.875D-02 0.119D+00 0.344D+00 0.565D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.11D-08 MaxDP=2.32D-06 DE=-5.94D-10 OVMax= 4.02D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.30D-08    CP:  1.00D+00  1.06D+00  9.90D-01  1.14D+00  1.01D+00
                    CP:  1.01D+00
 E= -2901.20009932668     Delta-E=       -0.000000000336 Rises=F Damp=F
 DIIS: error= 8.29D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20009932668     IErMin= 7 ErrMin= 8.29D-07
 ErrMax= 8.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 3.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-03-0.227D-02-0.498D-02-0.219D-01-0.120D-01 0.199D+00
 Coeff-Com:  0.842D+00
 Coeff:      0.150D-03-0.227D-02-0.498D-02-0.219D-01-0.120D-01 0.199D+00
 Coeff:      0.842D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.07D-08 MaxDP=1.64D-06 DE=-3.36D-10 OVMax= 5.55D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  1.00D+00  1.06D+00  9.93D-01  1.15D+00  1.03D+00
                    CP:  1.08D+00  1.48D+00
 E= -2901.20009932677     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 7.47D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20009932677     IErMin= 8 ErrMin= 7.47D-07
 ErrMax= 7.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-11 BMatP= 1.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-03 0.851D-02 0.159D-02-0.646D-01-0.164D+00-0.147D+00
 Coeff-Com:  0.377D+00 0.989D+00
 Coeff:     -0.153D-03 0.851D-02 0.159D-02-0.646D-01-0.164D+00-0.147D+00
 Coeff:      0.377D+00 0.989D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=2.24D-06 DE=-9.19D-11 OVMax= 7.46D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.85D-09    CP:  1.00D+00  1.06D+00  9.93D-01  1.15D+00  1.04D+00
                    CP:  1.16D+00  1.87D+00  2.14D+00
 E= -2901.20009932690     Delta-E=       -0.000000000127 Rises=F Damp=F
 DIIS: error= 6.33D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20009932690     IErMin= 9 ErrMin= 6.33D-07
 ErrMax= 6.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-11 BMatP= 7.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.223D-03 0.492D-02 0.617D-02 0.987D-02-0.261D-01-0.278D+00
 Coeff-Com: -0.919D+00 0.188D+00 0.201D+01
 Coeff:     -0.223D-03 0.492D-02 0.617D-02 0.987D-02-0.261D-01-0.278D+00
 Coeff:     -0.919D+00 0.188D+00 0.201D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.03D-08 MaxDP=5.36D-06 DE=-1.27D-10 OVMax= 1.77D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.85D-08    CP:  1.00D+00  1.06D+00  9.92D-01  1.15D+00  1.04D+00
                    CP:  1.25D+00  2.74D+00  3.00D+00  3.00D+00
 E= -2901.20009932703     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 3.66D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20009932703     IErMin=10 ErrMin= 3.66D-07
 ErrMax= 3.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 4.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.206D-04-0.466D-02 0.138D-02 0.552D-01 0.126D+00-0.396D-01
 Coeff-Com: -0.648D+00-0.902D+00 0.109D+01 0.132D+01
 Coeff:      0.206D-04-0.466D-02 0.138D-02 0.552D-01 0.126D+00-0.396D-01
 Coeff:     -0.648D+00-0.902D+00 0.109D+01 0.132D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.25D-08 MaxDP=5.44D-06 DE=-1.31D-10 OVMax= 1.78D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.90D-08    CP:  1.00D+00  1.06D+00  9.93D-01  1.15D+00  1.04D+00
                    CP:  1.30D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
 E= -2901.20009932717     Delta-E=       -0.000000000142 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20009932717     IErMin=11 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-12 BMatP= 2.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.744D-04-0.331D-02-0.127D-02 0.180D-01 0.557D-01 0.504D-01
 Coeff-Com:  0.335D-01-0.425D+00-0.110D+00 0.460D+00 0.922D+00
 Coeff:      0.744D-04-0.331D-02-0.127D-02 0.180D-01 0.557D-01 0.504D-01
 Coeff:      0.335D-01-0.425D+00-0.110D+00 0.460D+00 0.922D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.80D-08 MaxDP=1.77D-06 DE=-1.42D-10 OVMax= 5.87D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.48D-09    CP:  1.00D+00  1.06D+00  9.93D-01  1.15D+00  1.04D+00
                    CP:  1.30D+00  3.00D+00  3.00D+00  3.00D+00  2.86D+00
                    CP:  1.37D+00
 E= -2901.20009932728     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 9.38D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20009932728     IErMin=12 ErrMin= 9.38D-08
 ErrMax= 9.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 5.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-05 0.810D-03-0.362D-03-0.112D-01-0.245D-01 0.107D-01
 Coeff-Com:  0.163D+00 0.158D+00-0.254D+00-0.287D+00 0.122D+00 0.112D+01
 Coeff:      0.199D-05 0.810D-03-0.362D-03-0.112D-01-0.245D-01 0.107D-01
 Coeff:      0.163D+00 0.158D+00-0.254D+00-0.287D+00 0.122D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.81D-09 MaxDP=7.73D-07 DE=-1.09D-10 OVMax= 1.88D-06

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20009933     A.U. after   12 cycles
            NFock= 12  Conv=0.78D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896917439862D+03 PE=-1.072014791267D+04 EE= 2.989442914770D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 16:55:56 2021, MaxMem=   805306368 cpu:      3301.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 Leave Link  701 at Thu Mar  4 16:56:05 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 16:56:05 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 16:58:22 2021, MaxMem=   805306368 cpu:       548.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.14428630D+00-6.27436075D+00 2.40787045D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000024589   -0.000073553    0.000114837
      2        6           0.000067055    0.000085556    0.000013491
      3        1          -0.000095816   -0.000003853    0.000071312
      4        1           0.000062583   -0.000135963   -0.000019522
      5        1           0.000060938   -0.000073420    0.000085483
      6        1           0.000062129   -0.000058456   -0.000112121
      7        6           0.000020148    0.000042787   -0.000032461
      8        6          -0.000080632   -0.000016272    0.000193847
      9        1           0.000001865    0.000025285   -0.000020132
     10        1           0.000015133    0.000027998   -0.000011340
     11        1          -0.000030781    0.000020894   -0.000003803
     12        6           0.000251026    0.000367168   -0.000786304
     13        7          -0.000066694    0.000095528    0.000100321
     14        1          -0.000115588    0.000042031   -0.000014978
     15        8          -0.000152593   -0.000242335    0.000153083
     16        1          -0.000057515    0.000027975    0.000081463
     17        8           0.000303080   -0.000187936    0.000305979
     18       29          -0.000184299    0.000228264    0.000045215
     19       17          -0.000010774   -0.000048582    0.000008154
     20        8           0.000163683   -0.000078075    0.000050382
     21        8           0.000156710   -0.000274022   -0.000044720
     22        1          -0.000059059    0.000084816    0.000036944
     23        1           0.000000805   -0.000045237   -0.000028502
     24        1           0.000032146   -0.000012392    0.000010286
     25        1           0.000039072   -0.000150287   -0.000001510
     26        1          -0.000086239   -0.000008914    0.000013549
     27        1          -0.000009305    0.000020882   -0.000043156
     28        7           0.000066053    0.000029591    0.000033229
     29        6          -0.000520990   -0.000718435   -0.000010681
     30        8           0.000106187    0.000504813   -0.000062123
     31        8           0.000141407    0.000689410    0.000262079
     32        1          -0.000043440   -0.000062234   -0.000098292
     33        1           0.000007484    0.000057422   -0.000085905
     34        1           0.000098320   -0.000164068   -0.000161575
     35        1          -0.000117512    0.000003614   -0.000042530
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000786304 RMS     0.000178843
 Leave Link  716 at Thu Mar  4 16:58:22 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000543860 RMS     0.000137549
 Search for a local minimum.
 Step number  15 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13755D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   15
 ITU=  0  0  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.08255   0.00000   0.00010   0.00348   0.00448
     Eigenvalues ---    0.00462   0.00496   0.00526   0.00682   0.00991
     Eigenvalues ---    0.01054   0.01221   0.01565   0.01754   0.02113
     Eigenvalues ---    0.02206   0.02564   0.02797   0.03026   0.03771
     Eigenvalues ---    0.03979   0.04155   0.04419   0.04630   0.04917
     Eigenvalues ---    0.05262   0.05432   0.05519   0.05599   0.05777
     Eigenvalues ---    0.05794   0.05865   0.05948   0.06823   0.07448
     Eigenvalues ---    0.09924   0.10733   0.11101   0.11476   0.11762
     Eigenvalues ---    0.12143   0.12707   0.12866   0.13438   0.13950
     Eigenvalues ---    0.14555   0.15544   0.15631   0.15871   0.15969
     Eigenvalues ---    0.15979   0.15998   0.15999   0.16002   0.16004
     Eigenvalues ---    0.16019   0.16109   0.16242   0.17323   0.17803
     Eigenvalues ---    0.18108   0.19374   0.20196   0.21268   0.24214
     Eigenvalues ---    0.24275   0.24615   0.25072   0.29090   0.30031
     Eigenvalues ---    0.30362   0.30512   0.31955   0.33884   0.35205
     Eigenvalues ---    0.35390   0.35399   0.35484   0.35543   0.35565
     Eigenvalues ---    0.35624   0.35674   0.40152   0.44931   0.45229
     Eigenvalues ---    0.45799   0.46032   0.46367   0.53047   0.56057
     Eigenvalues ---    0.56258   0.56301   0.56407   0.57205   0.63051
     Eigenvalues ---    0.63856   0.72272   1.03552   1.04414
 Eigenvalue     1 is  -8.26D-02 should be greater than     0.000000 Eigenvector:
                          D75       D19       D23       D21       D76
   1                   -0.40715   0.31295   0.27200   0.20505  -0.19851
                          D50       D38       D36       A53       A22
   1                   -0.17070  -0.17062  -0.17019  -0.16794  -0.16452
 RFO step:  Lambda=-8.25745101D-02 EMin=-8.25540846D-02
 I=     1 Eig=   -8.26D-02 Dot1= -5.76D-04
 I=     1 Stepn= -4.44D-01 RXN=   4.44D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  5.76D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  4.44D-01 in eigenvector direction(s).  Step.Grad= -7.11D-05.
 Skip linear search -- no minimum in search direction.
 Maximum step size (   0.177) exceeded in Quadratic search.
    -- Step size not scaled.
 Iteration  1 RMS(Cart)=  0.15058651 RMS(Int)=  0.00539628
 Iteration  2 RMS(Cart)=  0.01009888 RMS(Int)=  0.00062041
 Iteration  3 RMS(Cart)=  0.00004384 RMS(Int)=  0.00061994
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00061994
 ITry= 1 IFail=0 DXMaxC= 5.50D-01 DCOld= 1.00D+10 DXMaxT= 1.77D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87307  -0.00028   0.00000  -0.02318  -0.02318   2.84989
    R2        2.04629   0.00012   0.00000   0.01921   0.01921   2.06550
    R3        2.04607   0.00002   0.00000   0.00058   0.00058   2.04665
    R4        2.04807   0.00000   0.00000   0.00739   0.00739   2.05546
    R5        2.04984   0.00003   0.00000  -0.00171  -0.00171   2.04813
    R6        2.81659  -0.00025   0.00000  -0.04617  -0.04617   2.77042
    R7        2.86342  -0.00024   0.00000  -0.01163  -0.01163   2.85179
    R8        2.87776   0.00009   0.00000   0.01057   0.01057   2.88833
    R9        2.05031   0.00002   0.00000   0.00151   0.00151   2.05182
   R10        2.05015   0.00002   0.00000   0.00283   0.00283   2.05298
   R11        2.04705   0.00002   0.00000   0.00147   0.00147   2.04852
   R12        2.87084   0.00031   0.00000   0.04535   0.04535   2.91619
   R13        2.77930   0.00013   0.00000   0.00795   0.00795   2.78725
   R14        2.05369  -0.00001   0.00000  -0.00135  -0.00135   2.05234
   R15        2.47947  -0.00020   0.00000  -0.01058  -0.01058   2.46889
   R16        2.27281  -0.00003   0.00000  -0.00033  -0.00033   2.27248
   R17        3.85334   0.00004   0.00000   0.00205   0.00205   3.85538
   R18        1.91032   0.00002   0.00000   0.00116   0.00116   1.91148
   R19        1.90649  -0.00003   0.00000   0.00074   0.00074   1.90723
   R20        1.80643   0.00001   0.00000  -0.00078  -0.00078   1.80565
   R21        4.27288   0.00006   0.00000   0.01263   0.01263   4.28551
   R22        3.93197   0.00001   0.00000   0.00879   0.00879   3.94075
   R23        3.93708   0.00000   0.00000  -0.00304  -0.00304   3.93404
   R24        1.80716   0.00002   0.00000   0.00037   0.00037   1.80752
   R25        1.80629  -0.00001   0.00000   0.00875   0.00875   1.81504
   R26        1.80610  -0.00011   0.00000  -0.00620  -0.00620   1.79990
   R27        1.81339   0.00011   0.00000   0.01180   0.01180   1.82518
   R28        3.79739   0.00018   0.00000   0.02170   0.02170   3.81909
   R29        1.91833  -0.00005   0.00000  -0.01729  -0.01729   1.90104
   R30        1.91950  -0.00013   0.00000  -0.01959  -0.01959   1.89990
   R31        1.91936  -0.00009   0.00000  -0.00504  -0.00504   1.91433
   R32        2.26186   0.00004   0.00000   0.00360   0.00360   2.26547
   R33        2.48526  -0.00018   0.00000   0.00020   0.00020   2.48545
   R34        1.80989   0.00009   0.00000   0.00000   0.00000   1.80990
    A1        1.91263   0.00005   0.00000   0.00860   0.00858   1.92121
    A2        1.92652  -0.00016   0.00000  -0.00247  -0.00265   1.92387
    A3        1.94760  -0.00015   0.00000  -0.03886  -0.03901   1.90859
    A4        1.87136   0.00008   0.00000   0.01318   0.01314   1.88450
    A5        1.90763   0.00005   0.00000   0.01291   0.01292   1.92055
    A6        1.89640   0.00014   0.00000   0.00888   0.00857   1.90497
    A7        1.92709  -0.00002   0.00000   0.02262   0.02236   1.94945
    A8        1.93040  -0.00006   0.00000  -0.01865  -0.01810   1.91230
    A9        1.99237   0.00011   0.00000   0.04321   0.04274   2.03511
   A10        1.85603   0.00008   0.00000  -0.00661  -0.00679   1.84924
   A11        1.88364  -0.00001   0.00000  -0.01427  -0.01529   1.86835
   A12        1.86822  -0.00011   0.00000  -0.03091  -0.03069   1.83753
   A13        1.94375   0.00002   0.00000  -0.00055  -0.00056   1.94319
   A14        1.95524   0.00002   0.00000   0.00656   0.00656   1.96180
   A15        1.90495  -0.00001   0.00000  -0.00077  -0.00077   1.90418
   A16        1.89708  -0.00002   0.00000  -0.00005  -0.00006   1.89702
   A17        1.89727  -0.00001   0.00000  -0.00243  -0.00244   1.89483
   A18        1.86304   0.00000   0.00000  -0.00309  -0.00309   1.85994
   A19        1.99083  -0.00025   0.00000  -0.02605  -0.02577   1.96506
   A20        1.96521  -0.00016   0.00000  -0.02616  -0.02620   1.93901
   A21        1.91036   0.00013   0.00000   0.00580   0.00512   1.91548
   A22        1.88053   0.00045   0.00000   0.07297   0.07313   1.95366
   A23        1.83507  -0.00002   0.00000   0.00501   0.00534   1.84041
   A24        1.87401  -0.00014   0.00000  -0.03019  -0.03076   1.84325
   A25        2.06549  -0.00004   0.00000   0.00205   0.00044   2.06592
   A26        2.12991   0.00040   0.00000   0.05517   0.05331   2.18322
   A27        2.08744  -0.00037   0.00000  -0.05990  -0.06135   2.02610
   A28        1.99308   0.00050   0.00000   0.06304   0.06313   2.05621
   A29        1.91425  -0.00009   0.00000  -0.01623  -0.01653   1.89772
   A30        1.90750  -0.00019   0.00000  -0.01189  -0.01155   1.89595
   A31        1.83131  -0.00016   0.00000  -0.00578  -0.00597   1.82534
   A32        1.96129  -0.00017   0.00000  -0.03593  -0.03590   1.92538
   A33        1.84919   0.00008   0.00000   0.00291   0.00257   1.85176
   A34        1.97586  -0.00010   0.00000  -0.01568  -0.01568   1.96019
   A35        1.54570   0.00017   0.00000   0.00796   0.00804   1.55374
   A36        1.51853  -0.00014   0.00000  -0.01414  -0.01410   1.50443
   A37        1.59031  -0.00006   0.00000   0.00532   0.00537   1.59568
   A38        1.63722   0.00004   0.00000   0.00356   0.00357   1.64080
   A39        1.94173   0.00000   0.00000   0.00163   0.00164   1.94337
   A40        2.08661  -0.00007   0.00000  -0.00187  -0.00186   2.08474
   A41        1.86263   0.00002   0.00000  -0.00585  -0.00584   1.85679
   A42        1.98791   0.00011   0.00000  -0.00019  -0.00018   1.98774
   A43        1.97780   0.00014   0.00000  -0.01146  -0.01143   1.96637
   A44        1.86365  -0.00014   0.00000   0.02497   0.02501   1.88866
   A45        2.59032   0.00029   0.00000  -0.00032  -0.00032   2.59000
   A46        1.93381  -0.00005   0.00000  -0.02584  -0.02607   1.90773
   A47        1.95430  -0.00014   0.00000  -0.02010  -0.02028   1.93403
   A48        1.94834   0.00001   0.00000  -0.01271  -0.01286   1.93548
   A49        1.87733   0.00011   0.00000   0.02498   0.02472   1.90206
   A50        1.88205   0.00003   0.00000   0.01806   0.01787   1.89992
   A51        1.86428   0.00005   0.00000   0.01977   0.01968   1.88396
   A52        2.13008  -0.00007   0.00000  -0.02770  -0.03037   2.09971
   A53        2.04984   0.00022   0.00000   0.07448   0.07187   2.12170
   A54        2.10311  -0.00015   0.00000  -0.04452  -0.04711   2.05600
   A55        1.99838   0.00004   0.00000  -0.02870  -0.03024   1.96814
   A56        2.26321  -0.00013   0.00000  -0.01588  -0.01726   2.24595
   A57        2.01059   0.00002   0.00000   0.03049   0.02881   2.03940
   A58        3.15575  -0.00011   0.00000  -0.01058  -0.01053   3.14522
   A59        3.22753  -0.00003   0.00000   0.00888   0.00894   3.23648
   A60        3.06299   0.00000   0.00000  -0.01744  -0.01749   3.04550
   A61        3.03640   0.00005   0.00000  -0.01013  -0.01003   3.02637
    D1        1.04031   0.00001   0.00000  -0.01511  -0.01544   1.02488
    D2       -1.00924  -0.00004   0.00000  -0.00945  -0.00945  -1.01868
    D3       -3.11723   0.00006   0.00000   0.01429   0.01466  -3.10257
    D4       -1.01685  -0.00002   0.00000  -0.03499  -0.03526  -1.05211
    D5       -3.06640  -0.00007   0.00000  -0.02932  -0.02926  -3.09566
    D6        1.10879   0.00003   0.00000  -0.00558  -0.00516   1.10363
    D7       -3.12749   0.00000   0.00000  -0.01850  -0.01893   3.13676
    D8        1.10614  -0.00005   0.00000  -0.01284  -0.01294   1.09321
    D9       -1.00185   0.00005   0.00000   0.01090   0.01117  -0.99068
   D10        1.14457  -0.00008   0.00000  -0.02668  -0.02677   1.11781
   D11       -0.95137  -0.00009   0.00000  -0.02717  -0.02731  -0.97868
   D12       -3.04069  -0.00006   0.00000  -0.02987  -0.02994  -3.07063
   D13       -0.94817  -0.00007   0.00000  -0.03958  -0.03959  -0.98776
   D14       -3.04411  -0.00009   0.00000  -0.04007  -0.04014  -3.08425
   D15        1.14975  -0.00005   0.00000  -0.04277  -0.04277   1.10698
   D16       -2.95830  -0.00005   0.00000  -0.00561  -0.00547  -2.96377
   D17        1.22895  -0.00006   0.00000  -0.00610  -0.00602   1.22293
   D18       -0.86037  -0.00003   0.00000  -0.00880  -0.00865  -0.86902
   D19        2.11264  -0.00016   0.00000  -0.13880  -0.13900   1.97364
   D20       -1.04792  -0.00005   0.00000  -0.00247  -0.00234  -1.05026
   D21       -2.02117  -0.00012   0.00000  -0.09094  -0.09143  -2.11260
   D22        1.10146  -0.00001   0.00000   0.04539   0.04523   1.14668
   D23       -0.02960  -0.00008   0.00000  -0.12064  -0.12044  -0.15004
   D24        3.09303   0.00003   0.00000   0.01569   0.01622   3.10925
   D25        1.01391   0.00013   0.00000   0.02340   0.02337   1.03728
   D26       -1.13623  -0.00015   0.00000  -0.03347  -0.03356  -1.16980
   D27        3.06402   0.00004   0.00000   0.01730   0.01743   3.08145
   D28       -1.11499   0.00013   0.00000   0.01918   0.01915  -1.09585
   D29        3.01805  -0.00015   0.00000  -0.03769  -0.03779   2.98027
   D30        0.93512   0.00004   0.00000   0.01308   0.01320   0.94832
   D31        3.10874   0.00012   0.00000   0.01952   0.01949   3.12823
   D32        0.95860  -0.00016   0.00000  -0.03735  -0.03744   0.92116
   D33       -1.12433   0.00003   0.00000   0.01342   0.01355  -1.11078
   D34        0.74834   0.00020   0.00000   0.07138   0.07215   0.82049
   D35       -2.42178  -0.00012   0.00000  -0.03932  -0.04013  -2.46192
   D36        2.94378   0.00016   0.00000   0.07548   0.07590   3.01968
   D37       -0.22634  -0.00016   0.00000  -0.03521  -0.03638  -0.26272
   D38       -1.34463   0.00020   0.00000   0.07568   0.07687  -1.26776
   D39        1.76843  -0.00012   0.00000  -0.03502  -0.03541   1.73302
   D40        2.76561   0.00001   0.00000   0.03468   0.03428   2.79990
   D41        0.71616  -0.00004   0.00000   0.01313   0.01287   0.72903
   D42       -1.30402   0.00002   0.00000   0.02546   0.02517  -1.27884
   D43        0.55509   0.00010   0.00000   0.03170   0.03146   0.58655
   D44       -1.49437   0.00006   0.00000   0.01015   0.01005  -1.48432
   D45        2.76864   0.00011   0.00000   0.02248   0.02235   2.79099
   D46       -1.41363  -0.00003   0.00000   0.00580   0.00619  -1.40744
   D47        2.82010  -0.00008   0.00000  -0.01575  -0.01522   2.80487
   D48        0.79992  -0.00002   0.00000  -0.00342  -0.00292   0.79700
   D49       -0.03837  -0.00008   0.00000  -0.03031  -0.02750  -0.06586
   D50        3.13105   0.00022   0.00000   0.07571   0.07290  -3.07924
   D51        1.10745  -0.00005   0.00000   0.00695   0.00665   1.11410
   D52       -2.14577   0.00000   0.00000  -0.00516  -0.00550  -2.15127
   D53       -3.07921   0.00001   0.00000   0.01888   0.01891  -3.06030
   D54       -0.04925   0.00006   0.00000   0.00676   0.00677  -0.04248
   D55       -1.07795  -0.00007   0.00000   0.00167   0.00199  -1.07596
   D56        1.95201  -0.00001   0.00000  -0.01044  -0.01016   1.94185
   D57       -2.89707  -0.00004   0.00000  -0.01630  -0.01634  -2.91340
   D58        1.20222   0.00000   0.00000  -0.00779  -0.00787   1.19435
   D59        0.16497  -0.00003   0.00000  -0.03249  -0.03242   0.13255
   D60       -2.01892   0.00002   0.00000  -0.02398  -0.02396  -2.04288
   D61       -0.49979  -0.00005   0.00000  -0.01765  -0.01763  -0.51742
   D62        1.64662  -0.00004   0.00000   0.00586   0.00579   1.65241
   D63       -2.67298  -0.00002   0.00000  -0.00645  -0.00636  -2.67934
   D64       -0.52656   0.00000   0.00000   0.01706   0.01705  -0.50951
   D65        2.40706  -0.00003   0.00000  -0.00133  -0.00139   2.40567
   D66       -1.74098  -0.00002   0.00000   0.02308   0.02308  -1.71790
   D67       -0.65593  -0.00003   0.00000   0.01611   0.01610  -0.63984
   D68        1.47921  -0.00002   0.00000   0.04053   0.04057   1.51978
   D69        0.19318  -0.00030   0.00000  -0.02301  -0.02303   0.17015
   D70        2.39597  -0.00017   0.00000  -0.01230  -0.01228   2.38369
   D71       -0.08379  -0.00039   0.00000  -0.05113  -0.05013  -0.13393
   D72       -3.05682   0.00012   0.00000   0.05340   0.05240  -3.00442
   D73       -3.01158   0.00043   0.00000   0.04630   0.04706  -2.96452
   D74       -0.01318  -0.00001   0.00000  -0.04624  -0.04624  -0.05942
   D75        0.11136   0.00054   0.00000   0.18058   0.18057   0.29193
   D76        3.10975   0.00010   0.00000   0.08804   0.08728  -3.08615
         Item               Value     Threshold  Converged?
 Maximum Force            0.000544     0.000450     NO 
 RMS     Force            0.000138     0.000300     YES
 Maximum Displacement     0.550155     0.001800     NO 
 RMS     Displacement     0.150127     0.001200     NO 
 Predicted change in Energy=-8.662395D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 16:58:22 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.829993    1.686787   -0.222815
      2          6           0       -4.066597    0.448139    0.173832
      3          1           0       -5.769398    1.742685    0.333130
      4          1           0       -5.067909    1.657901   -1.279006
      5          1           0       -4.222720    2.565586   -0.017821
      6          1           0       -4.640649   -0.452503   -0.010514
      7          6           0        3.039646    2.846046   -0.339219
      8          6           0        2.493307    1.564897    0.290297
      9          1           0        3.215051    2.719716   -1.403263
     10          1           0        3.962618    3.176458    0.128968
     11          1           0        2.319638    3.644462   -0.200501
     12          6           0        3.450890    0.366548    0.121793
     13          7           0        1.139250    1.262870   -0.210488
     14          1           0        2.384977    1.700096    1.362442
     15          8           0        4.716588    0.540104    0.395253
     16          1           0        4.917179    1.445595    0.625141
     17          8           0        3.110409   -0.762871   -0.111876
     18         29           0        0.455279   -0.648935   -0.011692
     19         17           0       -0.098358   -2.838887    0.189544
     20          8           0        0.543570   -0.427157    2.059957
     21          8           0        0.184626   -0.619387   -2.075615
     22          1           0        0.455513   -1.421671   -2.511680
     23          1           0        1.114066    1.440170   -1.206020
     24          1           0        0.489044    1.912752    0.206043
     25          1           0       -0.728429   -0.431801   -2.328593
     26          1           0        0.457695   -1.269813    2.504308
     27          1           0       -0.065823    0.172971    2.496995
     28          7           0       -3.807029    0.472312    1.616511
     29          6           0       -2.716006    0.251522   -0.470094
     30          8           0       -1.717077    0.307132    0.190398
     31          8           0       -2.583887    0.146626   -1.774475
     32          1           0       -3.389423    0.150460   -2.292541
     33          1           0       -4.681407    0.433318    2.112449
     34          1           0       -3.320071    1.312186    1.877820
     35          1           0       -3.237453   -0.317975    1.894424
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.508095   0.000000
     3  H    1.093015   2.144937   0.000000
     4  H    1.083041   2.139366   1.760186   0.000000
     5  H    1.087700   2.131827   1.786770   1.768849   0.000000
     6  H    2.158121   1.083825   2.492191   2.499085   3.046897
     7  C    7.955417   7.517438   8.903298   8.247869   7.274882
     8  C    7.342266   6.655302   8.264728   7.722911   6.797156
     9  H    8.196532   7.789075   9.202716   8.351666   7.567274
    10  H    8.924847   8.480214   9.839183   9.264925   8.209413
    11  H    7.412841   7.151266   8.326705   7.725636   6.633234
    12  C    8.392545   7.518110   9.324813   8.729248   7.983705
    13  N    5.984290   5.283212   6.946593   6.310832   5.521314
    14  H    7.387085   6.678548   8.219193   7.907247   6.805575
    15  O    9.635046   8.786457  10.554903   9.989445   9.175207
    16  H    9.786959   9.050239  10.694693  10.167243   9.230683
    17  O    8.310423   7.284064   9.237252   8.608555   8.053710
    18  Cu   5.782238   4.656753   6.677226   6.118267   5.675989
    19  Cl   6.560498   5.152835   7.291921   6.861062   6.801594
    20  O    6.209267   5.057396   6.895195   6.854549   5.999266
    21  O    5.822175   4.926715   6.843379   5.780117   5.814058
    22  H    6.545074   5.581903   7.540266   6.442938   6.633507
    23  H    6.029872   5.452283   7.059928   6.186239   5.582084
    24  H    5.341080   4.785394   6.262042   5.757608   4.762040
    25  H    5.074007   4.263777   6.101191   4.929460   5.151123
    26  H    6.643668   5.371377   7.250230   7.308712   6.555738
    27  H    5.690899   4.634544   6.298975   6.440813   5.415598
    28  N    2.429924   1.466044   2.666797   3.373346   2.688054
    29  C    2.567114   1.509103   3.491695   2.857217   2.798147
    30  O    3.429934   2.353806   4.301453   3.900231   3.379677
    31  O    3.134444   2.466828   4.139672   2.949544   3.409248
    32  H    2.952847   2.574912   3.885049   2.473246   3.420755
    33  H    2.654567   2.033826   2.462548   3.626425   3.048772
    34  H    2.613975   2.051208   2.927559   3.624915   2.445249
    35  H    3.322342   2.057875   3.618661   4.162369   3.597548
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.365131   0.000000
     8  C    7.419819   1.528437   0.000000
     9  H    8.585730   1.085779   2.173170   0.000000
    10  H    9.338363   1.086392   2.186785   1.764993   0.000000
    11  H    8.078788   1.084031   2.143743   1.761691   1.739817
    12  C    8.133963   2.555302   1.543179   2.814039   2.856136
    13  N    6.032390   2.476797   1.474950   2.802510   3.427602
    14  H    7.475167   2.153472   1.086052   3.062314   2.487981
    15  O    9.418482   2.944308   2.450346   3.199997   2.754948
    16  H    9.765189   2.533057   2.449797   2.938544   2.037954
    17  O    7.757932   3.616763   2.441529   3.715783   4.037645
    18  Cu   5.099713   4.359028   3.024204   4.571720   5.191806
    19  Cl   5.134906   6.514992   5.110792   6.664367   7.258069
    20  O    5.582439   4.764483   3.301734   5.388275   5.329601
    21  O    5.251264   4.814088   3.962151   4.559073   5.791532
    22  H    5.758992   5.441575   4.574195   5.098503   6.357326
    23  H    6.174803   2.536867   2.038830   2.467850   3.593207
    24  H    5.652883   2.770184   2.035969   3.266829   3.697108
    25  H    4.547460   5.375898   4.607056   5.132186   6.408202
    26  H    5.743295   5.629602   4.132934   6.228039   6.139711
    27  H    5.254318   4.983310   3.654602   5.697548   5.554891
    28  N    2.048760   7.505761   6.530453   7.967400   8.360179
    29  C    2.100266   6.314762   5.425872   6.491551   7.315610
    30  O    3.027323   5.417840   4.395371   5.717185   6.363626
    31  O    2.775029   6.400856   5.661508   6.355020   7.460543
    32  H    2.671474   7.239792   6.578617   7.142197   8.311010
    33  H    2.300720   8.452609   7.488473   8.941024   9.283221
    34  H    2.902389   6.907532   6.031538   7.446776   7.718261
    35  H    2.369778   7.375783   6.241798   7.857297   8.195665
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.482575   0.000000
    13  N    2.658081   2.501497   0.000000
    14  H    2.495520   2.110387   2.053561   0.000000
    15  O    3.967031   1.306482   3.699549   2.778029   0.000000
    16  H    3.501988   1.888837   3.873553   2.649609   0.955510
    17  O    4.478589   1.202545   2.828219   2.960755   2.129492
    18  Cu   4.684522   3.165866   2.040180   3.336155   4.442767
    19  Cl   6.930559   4.782945   4.303035   5.305187   5.885882
    20  O    4.984192   3.583149   2.892394   2.898709   4.595749
    21  O    5.123937   4.058220   2.816540   4.694868   5.290396
    22  H    5.872156   4.370948   3.601353   5.336392   5.518657
    23  H    2.706174   2.894218   1.011511   2.877460   4.043805
    24  H    2.552483   3.342212   1.009263   2.230929   4.448830
    25  H    5.516829   4.910036   3.293403   5.278449   6.165399
    26  H    5.910408   4.160922   3.774800   3.720032   5.085478
    27  H    5.001816   4.248097   3.157617   3.102538   5.236751
    28  N    7.134432   7.410989   5.331846   6.317669   8.610930
    29  C    6.078029   6.196303   3.994148   5.610400   7.488362
    30  O    5.252204   5.168764   3.038543   4.487860   6.441140
    31  O    6.225497   6.329513   4.189726   6.078086   7.626236
    32  H    7.012707   7.257106   5.106983   7.007423   8.548888
    33  H    8.042128   8.372660   6.321728   7.218105   9.554187
    34  H    6.447112   7.058596   4.924328   5.741400   8.208655
    35  H    7.139389   6.953037   5.107373   5.997278   8.139447
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.947021   0.000000
    18  Cu   4.970026   2.659462   0.000000
    19  Cl   6.610760   3.833652   2.267796   0.000000
    20  O    4.969341   3.379087   2.085356   3.118807   0.000000
    21  O    5.827117   3.526622   2.081804   3.183898   4.155569
    22  H    6.161762   3.638894   2.616689   3.100304   4.679388
    23  H    4.221000   3.167953   2.494951   4.661319   3.805125
    24  H    4.472388   3.759200   2.571146   4.787837   2.985824
    25  H    6.642442   4.445236   2.610813   3.540066   4.569177
    26  H    5.549028   3.760094   2.591476   2.851196   0.956500
    27  H    5.472999   4.215502   2.690834   3.794295   0.960477
    28  N    8.834132   7.236294   4.698458   5.172476   4.464684
    29  C    7.803260   5.924900   3.328364   4.103393   4.181698
    30  O    6.745253   4.953877   2.382023   3.538033   3.024063
    31  O    7.981946   6.001369   3.602340   4.352989   4.981273
    32  H    8.898869   6.916451   4.541260   5.091959   5.894600
    33  H    9.765738   8.190903   5.662931   5.950565   5.295617
    34  H    8.333024   7.043851   4.655053   5.519159   4.241015
    35  H    8.439152   6.672221   4.168823   4.372131   3.786220
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.952466   0.000000
    23  H    2.421121   3.213810   0.000000
    24  H    3.422041   4.301804   1.614902   0.000000
    25  H    0.965845   1.554054   2.856437   3.661086   0.000000
    26  H    4.633931   5.018286   4.641268   3.925777   5.046393
    27  H    4.647507   5.282187   4.087817   2.929706   4.908268
    28  N    5.545892   6.228836   5.755051   4.745580   5.085180
    29  C    3.427806   4.126280   4.077245   3.672764   2.805605
    30  O    3.099956   3.874291   3.353972   2.728595   2.805131
    31  O    2.888274   3.498711   3.958694   4.060118   2.020978
    32  H    3.662451   4.159706   4.808877   4.938735   2.724192
    33  H    6.505871   7.156221   6.753777   5.705846   6.008105
    34  H    5.625258   6.402868   5.402594   4.202961   5.239467
    35  H    5.250018   5.854050   5.624904   4.659781   4.913455
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534845   0.000000
    28  N    4.691593   3.855059   0.000000
    29  C    4.608026   3.979103   2.364952   0.000000
    30  O    3.545499   2.839900   2.535544   1.198833   0.000000
    31  O    5.437417   4.958507   3.619522   1.315245   2.153566
    32  H    6.310883   5.829792   3.944448   1.945512   2.997711
    33  H    5.428128   4.638888   1.005988   3.250443   3.535175
    34  H    4.618519   3.503044   1.005384   2.646243   2.535177
    35  H    3.864204   3.265480   1.013018   2.487404   2.367701
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957755   0.000000
    33  H    4.426055   4.599257   0.000000
    34  H    3.903813   4.329703   1.637283   0.000000
    35  H    3.755506   4.215827   1.642248   1.632337   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.04D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.774334   -1.763580   -0.109687
      2          6           0        4.027978   -0.496676    0.225363
      3          1           0        5.706934   -1.811046    0.458366
      4          1           0        5.023474   -1.783911   -1.163486
      5          1           0        4.150228   -2.622673    0.125989
      6          1           0        4.619027    0.385669    0.009021
      7          6           0       -3.112182   -2.797118   -0.262450
      8          6           0       -2.550716   -1.499326    0.317733
      9          1           0       -3.274554   -2.713644   -1.332770
     10          1           0       -4.045339   -3.091926    0.209304
     11          1           0       -2.407228   -3.600593   -0.081922
     12          6           0       -3.486132   -0.293707    0.087779
     13          7           0       -1.186704   -1.241363   -0.180668
     14          1           0       -2.455639   -1.590210    1.395791
     15          8           0       -4.757310   -0.434533    0.354557
     16          1           0       -4.975516   -1.325915    0.620683
     17          8           0       -3.124238    0.818903   -0.190155
     18         29           0       -0.472575    0.665693   -0.056203
     19         17           0        0.115924    2.852851    0.057403
     20          8           0       -0.585747    0.534399    2.021936
     21          8           0       -0.181404    0.543256   -2.113904
     22          1           0       -0.434223    1.330461   -2.586751
     23          1           0       -1.154360   -1.461562   -1.167390
     24          1           0       -0.551865   -1.883404    0.270302
     25          1           0        0.730884    0.330001   -2.348656
     26          1           0       -0.490179    1.393800    2.430823
     27          1           0        0.008919   -0.056390    2.490824
     28          7           0        3.753323   -0.454715    1.664838
     29          6           0        2.687549   -0.305644   -0.441082
     30          8           0        1.681131   -0.316447    0.210230
     31          8           0        2.570545   -0.254594   -1.750118
     32          1           0        3.381148   -0.293885   -2.258718
     33          1           0        4.623128   -0.408891    2.168180
     34          1           0        3.249594   -1.274489    1.956426
     35          1           0        3.194383    0.356023    1.902525
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5833213      0.2195732      0.1942256
 Leave Link  202 at Thu Mar  4 16:58:22 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1920.2548528369 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2670
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.65D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     171
 GePol: Fraction of low-weight points (<1% of avg)   =       6.40%
 GePol: Cavity surface area                          =    351.471 Ang**2
 GePol: Cavity volume                                =    367.067 Ang**3
 Leave Link  301 at Thu Mar  4 16:58:22 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  6.20D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   542   542   542   542   542 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 16:58:23 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 16:58:23 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999980    0.001407    0.000676    0.006134 Ang=   0.73 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77225415628    
 Leave Link  401 at Thu Mar  4 16:58:34 2021, MaxMem=   805306368 cpu:        43.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21386700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2668.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.99D-15 for   2159    639.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2650.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.61D-09 for   2124   2082.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for   1334.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.72D-15 for   1787    621.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for     18.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.44D-16 for   2203    670.
 E= -2901.12003837113    
 DIIS: error= 5.04D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.12003837113     IErMin= 1 ErrMin= 5.04D-03
 ErrMax= 5.04D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-01 BMatP= 2.02D-01
 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.04D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.433 Goal=   None    Shift=    0.000
 Gap=     0.431 Goal=   None    Shift=    0.000
 GapD=    0.431 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.17D-03 MaxDP=3.02D-01              OVMax= 4.20D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.95D-03    CP:  9.42D-01
 E= -2901.18648655484     Delta-E=       -0.066448183702 Rises=F Damp=F
 DIIS: error= 1.73D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18648655484     IErMin= 2 ErrMin= 1.73D-03
 ErrMax= 1.73D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 2.02D-01
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02
 Coeff-Com: -0.520D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.511D-01 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.90D-04 MaxDP=1.60D-02 DE=-6.64D-02 OVMax= 2.07D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.67D-04    CP:  9.39D-01  1.05D+00
 E= -2901.18749053422     Delta-E=       -0.001003979380 Rises=F Damp=F
 DIIS: error= 2.55D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18749053422     IErMin= 2 ErrMin= 1.73D-03
 ErrMax= 2.55D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-02 BMatP= 1.05D-02
 IDIUse=3 WtCom= 1.65D-01 WtEn= 8.35D-01
 Coeff-Com: -0.761D-01 0.609D+00 0.467D+00
 Coeff-En:   0.000D+00 0.317D+00 0.683D+00
 Coeff:     -0.126D-01 0.365D+00 0.647D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.53D-04 MaxDP=1.50D-02 DE=-1.00D-03 OVMax= 2.23D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.22D-04    CP:  9.42D-01  1.05D+00  7.16D-01
 E= -2901.18880115441     Delta-E=       -0.001310620198 Rises=F Damp=F
 DIIS: error= 1.49D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18880115441     IErMin= 4 ErrMin= 1.49D-03
 ErrMax= 1.49D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-03 BMatP= 1.05D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02
 Coeff-Com: -0.170D-01 0.486D-01 0.400D+00 0.568D+00
 Coeff-En:   0.000D+00 0.000D+00 0.281D+00 0.719D+00
 Coeff:     -0.168D-01 0.479D-01 0.398D+00 0.571D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.56D-05 MaxDP=9.96D-03 DE=-1.31D-03 OVMax= 7.29D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.95D-05    CP:  9.41D-01  1.05D+00  8.76D-01  7.23D-01
 E= -2901.18955978081     Delta-E=       -0.000758626393 Rises=F Damp=F
 DIIS: error= 3.69D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18955978081     IErMin= 5 ErrMin= 3.69D-04
 ErrMax= 3.69D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 6.02D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.69D-03
 Coeff-Com: -0.140D-02-0.366D-01 0.172D+00 0.317D+00 0.549D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.140D-02-0.365D-01 0.171D+00 0.316D+00 0.551D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=7.94D-04 DE=-7.59D-04 OVMax= 1.36D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.07D-06    CP:  9.41D-01  1.05D+00  8.92D-01  7.43D-01  1.03D+00
 E= -2901.18958475778     Delta-E=       -0.000024976973 Rises=F Damp=F
 DIIS: error= 3.57D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18958475778     IErMin= 6 ErrMin= 3.57D-04
 ErrMax= 3.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 1.18D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03
 Coeff-Com:  0.204D-02-0.227D-01 0.221D-02 0.325D-01 0.222D+00 0.764D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.203D-02-0.226D-01 0.220D-02 0.323D-01 0.222D+00 0.764D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.30D-06 MaxDP=1.20D-03 DE=-2.50D-05 OVMax= 1.72D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.76D-06    CP:  9.41D-01  1.05D+00  8.98D-01  7.68D-01  1.02D+00
                    CP:  1.29D+00
 E= -2901.18960319890     Delta-E=       -0.000018441120 Rises=F Damp=F
 DIIS: error= 3.24D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18960319890     IErMin= 7 ErrMin= 3.24D-04
 ErrMax= 3.24D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 1.95D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03
 Coeff-Com:  0.817D-03 0.608D-02-0.486D-01-0.846D-01-0.126D+00 0.153D+00
 Coeff-Com:  0.110D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.814D-03 0.607D-02-0.485D-01-0.843D-01-0.126D+00 0.153D+00
 Coeff:      0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.61D-06 MaxDP=1.05D-03 DE=-1.84D-05 OVMax= 2.47D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.72D-06    CP:  9.41D-01  1.05D+00  9.03D-01  7.77D-01  1.13D+00
                    CP:  1.75D+00  1.67D+00
 E= -2901.18962542746     Delta-E=       -0.000022228564 Rises=F Damp=F
 DIIS: error= 2.83D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18962542746     IErMin= 8 ErrMin= 2.83D-04
 ErrMax= 2.83D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-06 BMatP= 1.13D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03
 Coeff-Com: -0.252D-02 0.279D-01 0.673D-03-0.321D-01-0.262D+00-0.842D+00
 Coeff-Com: -0.928D-01 0.220D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.251D-02 0.278D-01 0.671D-03-0.320D-01-0.262D+00-0.839D+00
 Coeff:     -0.925D-01 0.220D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.04D-05 MaxDP=2.62D-03 DE=-2.22D-05 OVMax= 6.40D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.62D-06    CP:  9.41D-01  1.05D+00  9.07D-01  7.89D-01  1.28D+00
                    CP:  2.83D+00  3.00D+00  3.00D+00
 E= -2901.18966758707     Delta-E=       -0.000042159606 Rises=F Damp=F
 DIIS: error= 1.74D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18966758707     IErMin= 9 ErrMin= 1.74D-04
 ErrMax= 1.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 8.09D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
 Coeff-Com: -0.699D-03-0.475D-02 0.406D-01 0.725D-01 0.904D-01-0.180D+00
 Coeff-Com: -0.933D+00 0.151D+00 0.176D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.698D-03-0.475D-02 0.405D-01 0.724D-01 0.903D-01-0.180D+00
 Coeff:     -0.932D+00 0.151D+00 0.176D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.23D-05 MaxDP=2.88D-03 DE=-4.22D-05 OVMax= 7.32D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.58D-05    CP:  9.41D-01  1.05D+00  9.09D-01  7.99D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18969310601     Delta-E=       -0.000025518942 Rises=F Damp=F
 DIIS: error= 5.69D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18969310601     IErMin=10 ErrMin= 5.69D-05
 ErrMax= 5.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 3.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.687D-03-0.142D-01 0.192D-01 0.486D-01 0.156D+00 0.256D+00
 Coeff-Com: -0.404D+00-0.864D+00 0.872D+00 0.928D+00
 Coeff:      0.687D-03-0.142D-01 0.192D-01 0.486D-01 0.156D+00 0.256D+00
 Coeff:     -0.404D+00-0.864D+00 0.872D+00 0.928D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.35D-03 DE=-2.55D-05 OVMax= 3.47D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.90D-06    CP:  9.41D-01  1.05D+00  9.14D-01  8.07D-01  1.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
 E= -2901.18969752890     Delta-E=       -0.000004422893 Rises=F Damp=F
 DIIS: error= 2.35D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18969752890     IErMin=11 ErrMin= 2.35D-05
 ErrMax= 2.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 1.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.280D-03-0.252D-02-0.210D-02-0.963D-03 0.223D-01 0.707D-01
 Coeff-Com:  0.739D-01-0.199D+00-0.120D+00 0.181D+00 0.977D+00
 Coeff:      0.280D-03-0.252D-02-0.210D-02-0.963D-03 0.223D-01 0.707D-01
 Coeff:      0.739D-01-0.199D+00-0.120D+00 0.181D+00 0.977D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.56D-06 MaxDP=2.93D-04 DE=-4.42D-06 OVMax= 7.60D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  9.41D-01  1.05D+00  9.14D-01  8.08D-01  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.23D+00
 E= -2901.18969786990     Delta-E=       -0.000000341000 Rises=F Damp=F
 DIIS: error= 1.74D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18969786990     IErMin=12 ErrMin= 1.74D-05
 ErrMax= 1.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-08 BMatP= 1.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.560D-04 0.167D-02-0.304D-02-0.737D-02-0.171D-01-0.300D-01
 Coeff-Com:  0.755D-01 0.900D-01-0.157D+00-0.104D+00 0.253D+00 0.898D+00
 Coeff:     -0.560D-04 0.167D-02-0.304D-02-0.737D-02-0.171D-01-0.300D-01
 Coeff:      0.755D-01 0.900D-01-0.157D+00-0.104D+00 0.253D+00 0.898D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.06D-07 MaxDP=7.90D-05 DE=-3.41D-07 OVMax= 2.71D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.40D-07    CP:  9.41D-01  1.05D+00  9.15D-01  8.09D-01  1.44D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.30D+00  1.17D+00
 E= -2901.18969795455     Delta-E=       -0.000000084649 Rises=F Damp=F
 DIIS: error= 1.53D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18969795455     IErMin=13 ErrMin= 1.53D-05
 ErrMax= 1.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-08 BMatP= 5.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.505D-04 0.571D-03 0.144D-03-0.406D-03-0.514D-02-0.144D-01
 Coeff-Com: -0.884D-02 0.424D-01 0.913D-02-0.432D-01-0.154D+00 0.172D+00
 Coeff-Com:  0.100D+01
 Coeff:     -0.505D-04 0.571D-03 0.144D-03-0.406D-03-0.514D-02-0.144D-01
 Coeff:     -0.884D-02 0.424D-01 0.913D-02-0.432D-01-0.154D+00 0.172D+00
 Coeff:      0.100D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.41D-07 MaxDP=4.29D-05 DE=-8.46D-08 OVMax= 1.69D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.58D-07    CP:  9.41D-01  1.05D+00  9.15D-01  8.09D-01  1.44D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.32D+00  1.30D+00  1.54D+00
 E= -2901.18969801473     Delta-E=       -0.000000060176 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18969801473     IErMin=14 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 3.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.688D-04-0.146D-02 0.180D-02 0.509D-02 0.135D-01 0.327D-01
 Coeff-Com: -0.447D-01-0.893D-01 0.102D+00 0.957D-01-0.962D-01-0.786D+00
 Coeff-Com: -0.551D+00 0.232D+01
 Coeff:      0.688D-04-0.146D-02 0.180D-02 0.509D-02 0.135D-01 0.327D-01
 Coeff:     -0.447D-01-0.893D-01 0.102D+00 0.957D-01-0.962D-01-0.786D+00
 Coeff:     -0.551D+00 0.232D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=9.95D-07 MaxDP=8.94D-05 DE=-6.02D-08 OVMax= 3.49D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.78D-07    CP:  9.41D-01  1.05D+00  9.15D-01  8.09D-01  1.44D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.36D+00  1.49D+00  3.00D+00  3.00D+00
 E= -2901.18969812843     Delta-E=       -0.000000113703 Rises=F Damp=F
 DIIS: error= 9.40D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18969812843     IErMin=15 ErrMin= 9.40D-06
 ErrMax= 9.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.710D-04-0.109D-02 0.578D-03 0.245D-02 0.970D-02 0.281D-01
 Coeff-Com: -0.806D-02-0.763D-01 0.343D-01 0.728D-01 0.841D-01-0.560D+00
 Coeff-Com: -0.121D+01 0.128D+01 0.134D+01
 Coeff:      0.710D-04-0.109D-02 0.578D-03 0.245D-02 0.970D-02 0.281D-01
 Coeff:     -0.806D-02-0.763D-01 0.343D-01 0.728D-01 0.841D-01-0.560D+00
 Coeff:     -0.121D+01 0.128D+01 0.134D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=1.05D-04 DE=-1.14D-07 OVMax= 3.98D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.57D-07    CP:  9.41D-01  1.05D+00  9.15D-01  8.09D-01  1.44D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.40D+00  1.74D+00  3.00D+00  3.00D+00  2.56D+00
 E= -2901.18969820961     Delta-E=       -0.000000081176 Rises=F Damp=F
 DIIS: error= 4.48D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18969820961     IErMin=16 ErrMin= 4.48D-06
 ErrMax= 4.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-09 BMatP= 1.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.963D-05 0.342D-03-0.687D-03-0.161D-02-0.328D-02-0.491D-02
 Coeff-Com:  0.196D-01 0.129D-01-0.358D-01-0.189D-01 0.898D-01 0.169D+00
 Coeff-Com: -0.261D+00-0.696D+00 0.609D+00 0.112D+01
 Coeff:     -0.963D-05 0.342D-03-0.687D-03-0.161D-02-0.328D-02-0.491D-02
 Coeff:      0.196D-01 0.129D-01-0.358D-01-0.189D-01 0.898D-01 0.169D+00
 Coeff:     -0.261D+00-0.696D+00 0.609D+00 0.112D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.13D-07 MaxDP=7.15D-05 DE=-8.12D-08 OVMax= 2.68D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.73D-07    CP:  9.41D-01  1.05D+00  9.16D-01  8.09D-01  1.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.42D+00  1.84D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00
 E= -2901.18969823279     Delta-E=       -0.000000023178 Rises=F Damp=F
 DIIS: error= 1.14D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18969823279     IErMin=17 ErrMin= 1.14D-06
 ErrMax= 1.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 4.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-04 0.337D-03-0.453D-03-0.116D-02-0.366D-02-0.630D-02
 Coeff-Com:  0.103D-01 0.195D-01-0.246D-01-0.211D-01 0.348D-01 0.195D+00
 Coeff-Com:  0.972D-01-0.590D+00 0.267D-01 0.548D+00 0.715D+00
 Coeff:     -0.143D-04 0.337D-03-0.453D-03-0.116D-02-0.366D-02-0.630D-02
 Coeff:      0.103D-01 0.195D-01-0.246D-01-0.211D-01 0.348D-01 0.195D+00
 Coeff:      0.972D-01-0.590D+00 0.267D-01 0.548D+00 0.715D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.98D-07 MaxDP=1.76D-05 DE=-2.32D-08 OVMax= 5.88D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.38D-08    CP:  9.41D-01  1.05D+00  9.16D-01  8.09D-01  1.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.43D+00  1.86D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  1.35D+00
 E= -2901.18969823458     Delta-E=       -0.000000001794 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18969823458     IErMin=18 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-10 BMatP= 1.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.938D-06 0.169D-04-0.277D-04-0.158D-05-0.725D-03 0.356D-03
 Coeff-Com: -0.950D-03 0.234D-02-0.130D-02-0.847D-03-0.335D-02 0.207D-01
 Coeff-Com:  0.722D-01-0.302D-02-0.128D+00-0.108D+00 0.163D+00 0.988D+00
 Coeff:     -0.938D-06 0.169D-04-0.277D-04-0.158D-05-0.725D-03 0.356D-03
 Coeff:     -0.950D-03 0.234D-02-0.130D-02-0.847D-03-0.335D-02 0.207D-01
 Coeff:      0.722D-01-0.302D-02-0.128D+00-0.108D+00 0.163D+00 0.988D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.66D-08 MaxDP=6.78D-06 DE=-1.79D-09 OVMax= 1.57D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.52D-08    CP:  9.41D-01  1.05D+00  9.16D-01  8.09D-01  1.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.43D+00  1.86D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00  1.50D+00  1.35D+00
 E= -2901.18969823498     Delta-E=       -0.000000000401 Rises=F Damp=F
 DIIS: error= 1.03D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18969823498     IErMin=19 ErrMin= 1.03D-06
 ErrMax= 1.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 3.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.315D-05-0.757D-04 0.979D-04 0.271D-03 0.705D-03 0.167D-02
 Coeff-Com: -0.243D-02-0.433D-02 0.546D-02 0.484D-02-0.896D-02-0.482D-01
 Coeff-Com: -0.196D-01 0.158D+00-0.224D-01-0.158D+00-0.165D+00 0.149D+00
 Coeff-Com:  0.111D+01
 Coeff:      0.315D-05-0.757D-04 0.979D-04 0.271D-03 0.705D-03 0.167D-02
 Coeff:     -0.243D-02-0.433D-02 0.546D-02 0.484D-02-0.896D-02-0.482D-01
 Coeff:     -0.196D-01 0.158D+00-0.224D-01-0.158D+00-0.165D+00 0.149D+00
 Coeff:      0.111D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.98D-08 MaxDP=3.14D-06 DE=-4.01D-10 OVMax= 1.19D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.91D-08    CP:  9.41D-01  1.05D+00  9.16D-01  8.09D-01  1.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.43D+00  1.86D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.55D+00  1.57D+00  1.66D+00
 E= -2901.18969823517     Delta-E=       -0.000000000187 Rises=F Damp=F
 DIIS: error= 9.01D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18969823517     IErMin=20 ErrMin= 9.01D-07
 ErrMax= 9.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-11 BMatP= 1.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.607D-06-0.123D-04 0.256D-04 0.250D-04 0.407D-03-0.143D-03
 Coeff-Com:  0.207D-03-0.129D-02 0.124D-02 0.529D-03-0.703D-04-0.145D-01
 Coeff-Com: -0.336D-01 0.177D-01 0.547D-01 0.297D-01-0.808D-01-0.403D+00
 Coeff-Com:  0.132D+00 0.130D+01
 Coeff:      0.607D-06-0.123D-04 0.256D-04 0.250D-04 0.407D-03-0.143D-03
 Coeff:      0.207D-03-0.129D-02 0.124D-02 0.529D-03-0.703D-04-0.145D-01
 Coeff:     -0.336D-01 0.177D-01 0.547D-01 0.297D-01-0.808D-01-0.403D+00
 Coeff:      0.132D+00 0.130D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.37D-08 MaxDP=2.69D-06 DE=-1.87D-10 OVMax= 1.29D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18969823547     Delta-E=       -0.000000000304 Rises=F Damp=F
 DIIS: error= 7.32D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18969823547     IErMin=20 ErrMin= 7.32D-07
 ErrMax= 7.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 8.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-04-0.602D-04-0.146D-03-0.310D-03-0.700D-03 0.118D-02
 Coeff-Com:  0.189D-02-0.303D-02-0.229D-02 0.695D-02 0.373D-01 0.217D-01
 Coeff-Com: -0.127D+00 0.599D-02 0.121D+00 0.165D+00-0.289D-01-0.120D+01
 Coeff-Com: -0.351D+00 0.235D+01
 Coeff:      0.278D-04-0.602D-04-0.146D-03-0.310D-03-0.700D-03 0.118D-02
 Coeff:      0.189D-02-0.303D-02-0.229D-02 0.695D-02 0.373D-01 0.217D-01
 Coeff:     -0.127D+00 0.599D-02 0.121D+00 0.165D+00-0.289D-01-0.120D+01
 Coeff:     -0.351D+00 0.235D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.49D-08 MaxDP=5.38D-06 DE=-3.04D-10 OVMax= 2.62D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.49D-08    CP:  1.00D+00
 E= -2901.18969823592     Delta-E=       -0.000000000444 Rises=F Damp=F
 DIIS: error= 3.67D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18969823592     IErMin=20 ErrMin= 3.67D-07
 ErrMax= 3.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 5.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.417D-05 0.633D-05-0.132D-03 0.135D-03-0.326D-03 0.374D-03
 Coeff-Com: -0.357D-03 0.513D-04 0.575D-03 0.108D-01 0.215D-01-0.221D-01
 Coeff-Com: -0.318D-01-0.177D-02 0.673D-01 0.221D+00-0.307D+00-0.752D+00
 Coeff-Com:  0.494D+00 0.130D+01
 Coeff:     -0.417D-05 0.633D-05-0.132D-03 0.135D-03-0.326D-03 0.374D-03
 Coeff:     -0.357D-03 0.513D-04 0.575D-03 0.108D-01 0.215D-01-0.221D-01
 Coeff:     -0.318D-01-0.177D-02 0.673D-01 0.221D+00-0.307D+00-0.752D+00
 Coeff:      0.494D+00 0.130D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.97D-08 MaxDP=3.25D-06 DE=-4.44D-10 OVMax= 1.65D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  1.00D+00  1.58D+00
 E= -2901.18969823590     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 1.30D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18969823592     IErMin=20 ErrMin= 1.30D-07
 ErrMax= 1.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-12 BMatP= 1.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.759D-05-0.354D-04 0.968D-04-0.148D-03-0.187D-04 0.250D-03
 Coeff-Com:  0.234D-03-0.157D-02-0.502D-02 0.253D-02 0.254D-01-0.138D-01
 Coeff-Com: -0.330D-01-0.233D-01 0.855D-01 0.248D+00-0.155D+00-0.546D+00
 Coeff-Com:  0.472D+00 0.944D+00
 Coeff:      0.759D-05-0.354D-04 0.968D-04-0.148D-03-0.187D-04 0.250D-03
 Coeff:      0.234D-03-0.157D-02-0.502D-02 0.253D-02 0.254D-01-0.138D-01
 Coeff:     -0.330D-01-0.233D-01 0.855D-01 0.248D+00-0.155D+00-0.546D+00
 Coeff:      0.472D+00 0.944D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=1.07D-06 DE= 1.46D-11 OVMax= 6.07D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.89D-09    CP:  1.00D+00  1.76D+00  1.60D+00
 E= -2901.18969823594     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 4.57D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18969823594     IErMin=20 ErrMin= 4.57D-08
 ErrMax= 4.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 4.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.354D-04-0.412D-05 0.302D-04-0.158D-03 0.249D-03 0.102D-03
 Coeff-Com: -0.727D-03-0.468D-02-0.486D-02 0.139D-01 0.387D-02-0.924D-02
 Coeff-Com: -0.226D-01-0.275D-01 0.142D+00 0.146D+00-0.261D+00-0.224D+00
 Coeff-Com:  0.212D+00 0.104D+01
 Coeff:      0.354D-04-0.412D-05 0.302D-04-0.158D-03 0.249D-03 0.102D-03
 Coeff:     -0.727D-03-0.468D-02-0.486D-02 0.139D-01 0.387D-02-0.924D-02
 Coeff:     -0.226D-01-0.275D-01 0.142D+00 0.146D+00-0.261D+00-0.224D+00
 Coeff:      0.212D+00 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.84D-09 MaxDP=6.03D-07 DE=-4.09D-11 OVMax= 1.89D-06

 Error on total polarization charges =  0.01193
 SCF Done:  E(UBHandHLYP) =  -2901.18969824     A.U. after   24 cycles
            NFock= 24  Conv=0.58D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896907007201D+03 PE=-1.069450759246D+04 EE= 2.976156034185D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Mar  4 17:26:36 2021, MaxMem=   805306368 cpu:      6725.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 Leave Link  701 at Thu Mar  4 17:26:45 2021, MaxMem=   805306368 cpu:        34.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 17:26:45 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 17:29:01 2021, MaxMem=   805306368 cpu:       545.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.45056551D+00-6.22538590D+00 2.23282051D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000547077    0.005260361   -0.004003225
      2        6          -0.003254628   -0.016525201   -0.007889185
      3        1           0.006153175   -0.000366284   -0.003306386
      4        1          -0.000556789    0.001387410    0.000594513
      5        1          -0.004342169    0.000790419   -0.001604404
      6        1          -0.003485647    0.000403683   -0.001767650
      7        6          -0.000173377    0.000254706    0.002048990
      8        6           0.005367257    0.000762142   -0.003316931
      9        1           0.000034024   -0.000286274    0.000569164
     10        1          -0.000658788   -0.000739291   -0.000509242
     11        1           0.000207529   -0.000226366   -0.000091455
     12        6          -0.013718896   -0.017661212    0.010792193
     13        7           0.008901546   -0.008644904   -0.003983977
     14        1           0.004156119   -0.000792322    0.000672706
     15        8           0.009990154    0.017910426    0.001785486
     16        1           0.003346049    0.000428958   -0.000458709
     17        8          -0.021093240    0.008276665   -0.007586831
     18       29           0.002745073    0.000797014    0.000961827
     19       17           0.001656098    0.003241832   -0.000163734
     20        8          -0.002208875    0.001492834   -0.000093524
     21        8          -0.004046593    0.004438483    0.003816551
     22        1          -0.001075359   -0.002742329   -0.002680275
     23        1          -0.001653843   -0.000569293    0.000470311
     24        1           0.000174014   -0.000110791    0.000062079
     25        1           0.006026505   -0.002953767    0.000554409
     26        1           0.000435961   -0.000220077   -0.000146635
     27        1           0.003073740   -0.002500112   -0.002674777
     28        7           0.000114119   -0.006482237    0.003203501
     29        6           0.011917933    0.022907186   -0.011403485
     30        8           0.001432062   -0.008145743    0.006913679
     31        8          -0.007344331   -0.003812764    0.000447347
     32        1          -0.002173242   -0.001366352    0.001464695
     33        1          -0.004772925   -0.000330788    0.007224734
     34        1           0.004579625    0.006071492    0.006102784
     35        1           0.000794792    0.000052494    0.003995453
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.022907186 RMS     0.005963199
 Leave Link  716 at Thu Mar  4 17:29:01 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.028392881 RMS     0.005797009
 Search for a local minimum.
 Step number  16 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .57970D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15
 ITU=  0  0  0  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.97811.
 Iteration  1 RMS(Cart)=  0.14118328 RMS(Int)=  0.00464511
 Iteration  2 RMS(Cart)=  0.01100642 RMS(Int)=  0.00002985
 Iteration  3 RMS(Cart)=  0.00006336 RMS(Int)=  0.00001325
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001325
 ITry= 1 IFail=0 DXMaxC= 5.38D-01 DCOld= 1.00D+10 DXMaxT= 1.77D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84989   0.00764   0.02267   0.00000   0.02267   2.87256
    R2        2.06550  -0.00699  -0.01879   0.00000  -0.01879   2.04671
    R3        2.04665  -0.00048  -0.00056   0.00000  -0.00056   2.04609
    R4        2.05546  -0.00209  -0.00723   0.00000  -0.00723   2.04823
    R5        2.04813   0.00181   0.00167   0.00000   0.00167   2.04980
    R6        2.77042   0.02031   0.04516   0.00000   0.04516   2.81558
    R7        2.85179   0.00457   0.01137   0.00000   0.01137   2.86317
    R8        2.88833  -0.00186  -0.01033   0.00000  -0.01033   2.87799
    R9        2.05182  -0.00050  -0.00148   0.00000  -0.00148   2.05035
   R10        2.05298  -0.00101  -0.00277   0.00000  -0.00277   2.05022
   R11        2.04852  -0.00032  -0.00144   0.00000  -0.00144   2.04708
   R12        2.91619  -0.02078  -0.04436   0.00000  -0.04436   2.87183
   R13        2.78725  -0.00858  -0.00777   0.00000  -0.00777   2.77948
   R14        2.05234   0.00015   0.00132   0.00000   0.00132   2.05366
   R15        2.46889   0.01563   0.01035   0.00000   0.01035   2.47924
   R16        2.27248  -0.00033   0.00032   0.00000   0.00032   2.27280
   R17        3.85538  -0.00307  -0.00200   0.00000  -0.00200   3.85338
   R18        1.91148  -0.00052  -0.00114   0.00000  -0.00114   1.91034
   R19        1.90723  -0.00016  -0.00072   0.00000  -0.00072   1.90651
   R20        1.80565   0.00100   0.00076   0.00000   0.00076   1.80641
   R21        4.28551  -0.00355  -0.01235   0.00000  -0.01235   4.27316
   R22        3.94075  -0.00293  -0.00859   0.00000  -0.00859   3.93216
   R23        3.93404  -0.00160   0.00297   0.00000   0.00297   3.93701
   R24        1.80752   0.00008  -0.00036   0.00000  -0.00036   1.80716
   R25        1.81504  -0.00471  -0.00856   0.00000  -0.00856   1.80648
   R26        1.79990   0.00324   0.00607   0.00000   0.00607   1.80597
   R27        1.82518  -0.00503  -0.01154   0.00000  -0.01154   1.81364
   R28        3.81909   0.00130  -0.02123   0.00000  -0.02123   3.79787
   R29        1.90104   0.00772   0.01691   0.00000   0.01691   1.91795
   R30        1.89990   0.00889   0.01917   0.00000   0.01917   1.91907
   R31        1.91433   0.00149   0.00493   0.00000   0.00493   1.91925
   R32        2.26547   0.00463  -0.00352   0.00000  -0.00352   2.26194
   R33        2.48545  -0.00237  -0.00019   0.00000  -0.00019   2.48526
   R34        1.80990   0.00103   0.00000   0.00000   0.00000   1.80989
    A1        1.92121  -0.00173  -0.00839   0.00000  -0.00839   1.91282
    A2        1.92387   0.00135   0.00259   0.00000   0.00259   1.92646
    A3        1.90859   0.00598   0.03816   0.00000   0.03816   1.94675
    A4        1.88450  -0.00056  -0.01285   0.00000  -0.01285   1.87165
    A5        1.92055  -0.00224  -0.01264   0.00000  -0.01264   1.90791
    A6        1.90497  -0.00294  -0.00838   0.00000  -0.00838   1.89659
    A7        1.94945  -0.00009  -0.02187   0.00000  -0.02186   1.92759
    A8        1.91230   0.00329   0.01771   0.00000   0.01769   1.92999
    A9        2.03511  -0.00852  -0.04181   0.00000  -0.04180   1.99332
   A10        1.84924  -0.00191   0.00664   0.00000   0.00665   1.85588
   A11        1.86835   0.00244   0.01496   0.00000   0.01498   1.88333
   A12        1.83753   0.00554   0.03002   0.00000   0.03001   1.86755
   A13        1.94319  -0.00044   0.00055   0.00000   0.00055   1.94373
   A14        1.96180  -0.00036  -0.00641   0.00000  -0.00641   1.95538
   A15        1.90418   0.00028   0.00076   0.00000   0.00076   1.90494
   A16        1.89702   0.00016   0.00006   0.00000   0.00006   1.89708
   A17        1.89483   0.00017   0.00238   0.00000   0.00238   1.89722
   A18        1.85994   0.00023   0.00303   0.00000   0.00303   1.86297
   A19        1.96506   0.01150   0.02521   0.00000   0.02520   1.99026
   A20        1.93901   0.00998   0.02562   0.00000   0.02562   1.96464
   A21        1.91548  -0.00571  -0.00501   0.00000  -0.00499   1.91049
   A22        1.95366  -0.02333  -0.07153   0.00000  -0.07153   1.88213
   A23        1.84041   0.00148  -0.00522   0.00000  -0.00523   1.83518
   A24        1.84325   0.00533   0.03008   0.00000   0.03010   1.87335
   A25        2.06592  -0.00442  -0.00043   0.00000  -0.00039   2.06553
   A26        2.18322  -0.02353  -0.05214   0.00000  -0.05210   2.13111
   A27        2.02610   0.02839   0.06000   0.00000   0.06004   2.08613
   A28        2.05621  -0.01524  -0.06174   0.00000  -0.06175   1.99446
   A29        1.89772   0.00526   0.01617   0.00000   0.01618   1.91389
   A30        1.89595   0.00429   0.01130   0.00000   0.01129   1.90724
   A31        1.82534   0.00264   0.00584   0.00000   0.00584   1.83119
   A32        1.92538   0.00607   0.03512   0.00000   0.03512   1.96050
   A33        1.85176  -0.00206  -0.00251   0.00000  -0.00250   1.84926
   A34        1.96019   0.00551   0.01533   0.00000   0.01533   1.97552
   A35        1.55374  -0.00036  -0.00786   0.00000  -0.00787   1.54588
   A36        1.50443   0.00140   0.01379   0.00000   0.01379   1.51822
   A37        1.59568  -0.00060  -0.00526   0.00000  -0.00526   1.59042
   A38        1.64080  -0.00046  -0.00349   0.00000  -0.00349   1.63730
   A39        1.94337  -0.00001  -0.00160   0.00000  -0.00160   1.94176
   A40        2.08474  -0.00073   0.00182   0.00000   0.00182   2.08657
   A41        1.85679   0.00044   0.00571   0.00000   0.00571   1.86250
   A42        1.98774   0.00048   0.00017   0.00000   0.00017   1.98791
   A43        1.96637   0.00703   0.01118   0.00000   0.01118   1.97755
   A44        1.88866  -0.00475  -0.02447   0.00000  -0.02447   1.86420
   A45        2.59000   0.00808   0.00031   0.00000   0.00031   2.59031
   A46        1.90773   0.00367   0.02550   0.00000   0.02551   1.93324
   A47        1.93403   0.00377   0.01983   0.00000   0.01984   1.95386
   A48        1.93548   0.00340   0.01258   0.00000   0.01258   1.94806
   A49        1.90206  -0.00364  -0.02418   0.00000  -0.02418   1.87788
   A50        1.89992  -0.00368  -0.01748   0.00000  -0.01747   1.88245
   A51        1.88396  -0.00386  -0.01925   0.00000  -0.01924   1.86472
   A52        2.09971   0.00399   0.02970   0.00000   0.02976   2.12947
   A53        2.12170  -0.01623  -0.07029   0.00000  -0.07024   2.05147
   A54        2.05600   0.01276   0.04607   0.00000   0.04613   2.10213
   A55        1.96814   0.00536   0.02958   0.00000   0.02962   1.99776
   A56        2.24595  -0.00065   0.01688   0.00000   0.01691   2.26287
   A57        2.03940  -0.00498  -0.02818   0.00000  -0.02815   2.01125
   A58        3.14522   0.00093   0.01030   0.00000   0.01030   3.15552
   A59        3.23648  -0.00107  -0.00875   0.00000  -0.00875   3.22773
   A60        3.04550  -0.00146   0.01711   0.00000   0.01711   3.06261
   A61        3.02637   0.00226   0.00981   0.00000   0.00980   3.03618
    D1        1.02488   0.00079   0.01510   0.00000   0.01511   1.03998
    D2       -1.01868   0.00113   0.00924   0.00000   0.00924  -1.00944
    D3       -3.10257  -0.00282  -0.01434   0.00000  -0.01435  -3.11692
    D4       -1.05211   0.00171   0.03448   0.00000   0.03449  -1.01762
    D5       -3.09566   0.00205   0.02862   0.00000   0.02862  -3.06704
    D6        1.10363  -0.00190   0.00504   0.00000   0.00504   1.10867
    D7        3.13676   0.00074   0.01851   0.00000   0.01852  -3.12790
    D8        1.09321   0.00108   0.01265   0.00000   0.01265   1.10586
    D9       -0.99068  -0.00287  -0.01093   0.00000  -0.01093  -1.00162
   D10        1.11781   0.00189   0.02618   0.00000   0.02618   1.14399
   D11       -0.97868   0.00168   0.02671   0.00000   0.02672  -0.95197
   D12       -3.07063   0.00181   0.02929   0.00000   0.02929  -3.04134
   D13       -0.98776   0.00132   0.03872   0.00000   0.03872  -0.94904
   D14       -3.08425   0.00112   0.03926   0.00000   0.03926  -3.04499
   D15        1.10698   0.00125   0.04183   0.00000   0.04183   1.14882
   D16       -2.96377  -0.00298   0.00535   0.00000   0.00535  -2.95842
   D17        1.22293  -0.00319   0.00589   0.00000   0.00589   1.22881
   D18       -0.86902  -0.00306   0.00846   0.00000   0.00846  -0.86056
   D19        1.97364   0.00558   0.13596   0.00000   0.13596   2.10960
   D20       -1.05026  -0.00057   0.00229   0.00000   0.00228  -1.04797
   D21       -2.11260   0.00119   0.08943   0.00000   0.08944  -2.02316
   D22        1.14668  -0.00496  -0.04424   0.00000  -0.04423   1.10245
   D23       -0.15004   0.00253   0.11780   0.00000   0.11780  -0.03224
   D24        3.10925  -0.00362  -0.01586   0.00000  -0.01588   3.09337
   D25        1.03728  -0.00660  -0.02286   0.00000  -0.02286   1.01442
   D26       -1.16980   0.00757   0.03283   0.00000   0.03283  -1.13696
   D27        3.08145  -0.00139  -0.01704   0.00000  -0.01705   3.06440
   D28       -1.09585  -0.00623  -0.01873   0.00000  -0.01873  -1.11457
   D29        2.98027   0.00794   0.03696   0.00000   0.03696   3.01723
   D30        0.94832  -0.00102  -0.01292   0.00000  -0.01292   0.93541
   D31        3.12823  -0.00648  -0.01906   0.00000  -0.01906   3.10917
   D32        0.92116   0.00769   0.03662   0.00000   0.03663   0.95778
   D33       -1.11078  -0.00127  -0.01325   0.00000  -0.01325  -1.12404
   D34        0.82049  -0.00423  -0.07057   0.00000  -0.07058   0.74990
   D35       -2.46192   0.00202   0.03926   0.00000   0.03927  -2.42264
   D36        3.01968  -0.00041  -0.07424   0.00000  -0.07425   2.94543
   D37       -0.26272   0.00583   0.03558   0.00000   0.03561  -0.22711
   D38       -1.26776  -0.00459  -0.07518   0.00000  -0.07521  -1.34297
   D39        1.73302   0.00165   0.03464   0.00000   0.03465   1.76767
   D40        2.79990  -0.00061  -0.03353   0.00000  -0.03352   2.76637
   D41        0.72903   0.00205  -0.01259   0.00000  -0.01259   0.71644
   D42       -1.27884  -0.00059  -0.02462   0.00000  -0.02462  -1.30346
   D43        0.58655  -0.00557  -0.03077   0.00000  -0.03077   0.55578
   D44       -1.48432  -0.00290  -0.00983   0.00000  -0.00983  -1.49415
   D45        2.79099  -0.00554  -0.02186   0.00000  -0.02186   2.76913
   D46       -1.40744   0.00104  -0.00605   0.00000  -0.00606  -1.41350
   D47        2.80487   0.00370   0.01489   0.00000   0.01488   2.81975
   D48        0.79700   0.00106   0.00286   0.00000   0.00285   0.79985
   D49       -0.06586  -0.00007   0.02689   0.00000   0.02684  -0.03903
   D50       -3.07924  -0.00183  -0.07131   0.00000  -0.07125   3.13270
   D51        1.11410  -0.00130  -0.00650   0.00000  -0.00650   1.10761
   D52       -2.15127   0.00093   0.00538   0.00000   0.00538  -2.14589
   D53       -3.06030  -0.00190  -0.01850   0.00000  -0.01850  -3.07880
   D54       -0.04248   0.00033  -0.00662   0.00000  -0.00662  -0.04910
   D55       -1.07596  -0.00020  -0.00194   0.00000  -0.00195  -1.07791
   D56        1.94185   0.00203   0.00994   0.00000   0.00993   1.95178
   D57       -2.91340   0.00096   0.01598   0.00000   0.01598  -2.89742
   D58        1.19435   0.00096   0.00770   0.00000   0.00770   1.20205
   D59        0.13255  -0.00062   0.03171   0.00000   0.03171   0.16426
   D60       -2.04288  -0.00062   0.02343   0.00000   0.02343  -2.01945
   D61       -0.51742  -0.00001   0.01724   0.00000   0.01724  -0.50018
   D62        1.65241   0.00014  -0.00566   0.00000  -0.00566   1.64675
   D63       -2.67934  -0.00046   0.00622   0.00000   0.00622  -2.67312
   D64       -0.50951  -0.00032  -0.01668   0.00000  -0.01668  -0.52619
   D65        2.40567  -0.00098   0.00136   0.00000   0.00136   2.40703
   D66       -1.71790  -0.00132  -0.02258   0.00000  -0.02258  -1.74048
   D67       -0.63984   0.00048  -0.01574   0.00000  -0.01574  -0.65558
   D68        1.51978   0.00014  -0.03968   0.00000  -0.03968   1.48010
   D69        0.17015  -0.00259   0.02252   0.00000   0.02252   0.19267
   D70        2.38369  -0.00053   0.01202   0.00000   0.01202   2.39570
   D71       -0.13393  -0.00251   0.04904   0.00000   0.04902  -0.08491
   D72       -3.00442  -0.00067  -0.05125   0.00000  -0.05123  -3.05566
   D73       -2.96452   0.00228  -0.04603   0.00000  -0.04605  -3.01056
   D74       -0.05942   0.00117   0.04522   0.00000   0.04523  -0.01419
   D75        0.29193  -0.00321  -0.17662   0.00000  -0.17662   0.11531
   D76       -3.08615  -0.00433  -0.08537   0.00000  -0.08535   3.11168
         Item               Value     Threshold  Converged?
 Maximum Force            0.028393     0.000450     NO 
 RMS     Force            0.005797     0.000300     NO 
 Maximum Displacement     0.537923     0.001800     NO 
 RMS     Displacement     0.146796     0.001200     NO 
 Predicted change in Energy=-1.033697D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 17:29:01 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.842298    1.633157   -0.370382
      2          6           0       -4.108099    0.422274    0.182250
      3          1           0       -5.818562    1.708491    0.092518
      4          1           0       -5.000015    1.524474   -1.436048
      5          1           0       -4.289833    2.548645   -0.193046
      6          1           0       -4.669248   -0.484414   -0.016806
      7          6           0        3.124437    2.861408   -0.274209
      8          6           0        2.520351    1.592456    0.312541
      9          1           0        3.256031    2.776772   -1.347866
     10          1           0        4.081942    3.102092    0.175593
     11          1           0        2.465041    3.696206   -0.069813
     12          6           0        3.338102    0.338787    0.049669
     13          7           0        1.151336    1.345830   -0.165299
     14          1           0        2.474719    1.680014    1.394796
     15          8           0        4.641031    0.404435    0.188610
     16          1           0        4.951497    1.278877    0.418240
     17          8           0        2.825753   -0.707795   -0.248140
     18         29           0        0.544478   -0.594336   -0.005632
     19         17           0        0.046290   -2.792876    0.171908
     20          8           0        0.726306   -0.426691    2.060427
     21          8           0        0.190664   -0.537489   -2.057957
     22          1           0        0.474292   -1.323532   -2.521648
     23          1           0        1.092490    1.556556   -1.152249
     24          1           0        0.518589    1.984285    0.292795
     25          1           0       -0.733073   -0.402112   -2.280403
     26          1           0        0.706001   -1.285296    2.481037
     27          1           0        0.118146    0.130574    2.543576
     28          7           0       -3.979484    0.518788    1.663489
     29          6           0       -2.710542    0.236467   -0.372641
     30          8           0       -1.744241    0.221788    0.333603
     31          8           0       -2.589077    0.070914   -1.671656
     32          1           0       -3.411835    0.070293   -2.161921
     33          1           0       -4.890861    0.471805    2.107656
     34          1           0       -3.542574    1.389394    1.950627
     35          1           0       -3.410635   -0.233902    2.039473
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520094   0.000000
     3  H    1.083072   2.141982   0.000000
     4  H    1.082742   2.151569   1.743673   0.000000
     5  H    1.083875   2.166870   1.767602   1.760211   0.000000
     6  H    2.153850   1.084710   2.478247   2.481791   3.061775
     7  C    8.061433   7.646391   9.024463   8.315286   7.421307
     8  C    7.394365   6.732210   8.342622   7.721275   6.895543
     9  H    8.236884   7.881328   9.250090   8.350948   7.637127
    10  H    9.060790   8.617322   9.998450   9.357789   8.398143
    11  H    7.598928   7.347675   8.520295   7.893673   6.852766
    12  C    8.292815   7.447850   9.258641   8.552042   7.945299
    13  N    6.004020   5.351206   6.984087   6.283776   5.572598
    14  H    7.527070   6.810703   8.394954   7.994343   7.002494
    15  O    9.578922   8.749151  10.541009   9.840923   9.192585
    16  H    9.831879   9.103062  10.783544  10.125774   9.348163
    17  O    8.018354   7.038508   8.982130   8.224159   7.825535
    18  Cu   5.840557   4.766054   6.767637   6.105477   5.769229
    19  Cl   6.616806   5.253213   7.393585   6.833024   6.889629
    20  O    6.415696   5.255451   7.160095   6.987356   6.252392
    21  O    5.735007   4.941562   6.766074   5.619752   5.751258
    22  H    6.452602   5.599751   7.458354   6.265597   6.566051
    23  H    5.986559   5.487587   7.023900   6.099196   5.556412
    24  H    5.413150   4.884500   6.346310   5.801320   4.865743
    25  H    4.967517   4.258530   5.995631   4.757254   5.070953
    26  H    6.887059   5.601409   7.565561   7.469738   6.841650
    27  H    5.945999   4.849958   6.613774   6.631436   5.724198
    28  N    2.474449   1.489942   2.695469   3.414677   2.768277
    29  C    2.548554   1.515122   3.470305   2.833987   2.805812
    30  O    3.476422   2.377168   4.343788   3.927941   3.488791
    31  O    3.034949   2.422365   4.027846   2.825061   3.349330
    32  H    2.774595   2.470590   3.682190   2.272411   3.284750
    33  H    2.737110   2.079028   2.539843   3.698360   3.157171
    34  H    2.671289   2.093393   2.955421   3.689438   2.549037
    35  H    3.367932   2.089569   3.655357   4.206811   3.674193
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.485417   0.000000
     8  C    7.490807   1.522969   0.000000
     9  H    8.672779   1.084997   2.168128   0.000000
    10  H    9.459565   1.084927   2.176309   1.763204   0.000000
    11  H    8.269127   1.083268   2.138929   1.761943   1.739990
    12  C    8.049828   2.552286   1.519706   2.811336   2.864438
    13  N    6.103363   2.490374   1.470836   2.806385   3.433528
    14  H    7.596949   2.145554   1.086749   3.055408   2.468183
    15  O    9.354867   2.924205   2.433934   3.147532   2.755013
    16  H    9.790668   2.514366   2.453564   2.870091   2.034481
    17  O    7.501896   3.581773   2.387214   3.679231   4.033955
    18  Cu   5.214896   4.320936   2.964350   4.529733   5.119577
    19  Cl   5.253656   6.453288   5.037052   6.605537   7.144028
    20  O    5.781888   4.691817   3.217244   5.317720   5.221609
    21  O    5.271419   4.831281   3.947578   4.570014   5.777312
    22  H    5.782245   5.439483   4.552140   5.091987   6.314776
    23  H    6.217107   2.569513   2.045894   2.491606   3.617826
    24  H    5.753605   2.807362   2.039846   3.288372   3.736404
    25  H    4.541378   5.436521   4.613722   5.185353   6.441718
    26  H    5.981132   5.534923   4.034315   6.137063   5.996768
    27  H    5.463782   4.943192   3.589597   5.656147   5.490805
    28  N    2.074990   7.727110   6.725004   8.155944   8.594992
    29  C    2.117267   6.398982   5.447056   6.557759   7.392577
    30  O    3.029385   5.571450   4.479500   5.861570   6.501194
    31  O    2.715516   6.510296   5.688443   6.449170   7.556644
    32  H    2.547607   7.353681   6.605359   7.242110   8.415014
    33  H    2.340258   8.696463   7.707422   9.144689   9.547903
    34  H    2.941317   7.180930   6.283599   7.682832   8.013571
    35  H    2.423871   7.592182   6.441620   8.061182   8.410803
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471134   0.000000
    13  N    2.694291   2.417084   0.000000
    14  H    2.492028   2.086549   2.072901   0.000000
    15  O    3.954424   1.311959   3.631728   2.788349   0.000000
    16  H    3.502019   1.903327   3.845286   2.692397   0.955912
    17  O    4.422345   1.202716   2.651021   2.919605   2.173256
    18  Cu   4.701216   2.945864   2.039121   3.295405   4.221022
    19  Cl   6.929427   4.545138   4.296943   5.234450   5.597743
    20  O    4.955744   3.383871   2.876863   2.817485   4.418093
    21  O    5.200930   3.887971   2.837593   4.696353   5.073465
    22  H    5.930627   4.192420   3.624399   5.325555   5.262422
    23  H    2.762908   2.823180   1.010910   2.900558   3.964521
    24  H    2.617410   3.273596   1.008882   2.265708   4.416029
    25  H    5.648969   4.748962   3.328658   5.303986   5.968880
    26  H    5.866551   3.934101   3.758224   3.619578   4.857456
    27  H    5.005142   4.078118   3.143618   3.045307   5.106599
    28  N    7.391361   7.495591   5.509426   6.563336   8.746521
    29  C    6.232828   6.064232   4.023403   5.665209   7.374879
    30  O    5.472877   5.091613   3.145909   4.588265   6.389529
    31  O    6.422830   6.177878   4.229091   6.134685   7.473037
    32  H    7.215388   7.108085   5.141597   7.063495   8.395552
    33  H    8.321503   8.483445   6.514475   7.497980   9.723386
    34  H    6.744998   7.215339   5.148964   6.049894   8.428893
    35  H    7.376883   7.059231   5.307367   6.222224   8.286283
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.984914   0.000000
    18  Cu   4.807329   2.296933   0.000000
    19  Cl   6.379726   3.499917   2.261258   0.000000
    20  O    4.843344   3.133078   2.080809   3.102862   0.000000
    21  O    5.665357   3.201271   2.083376   3.174888   4.154549
    22  H    5.954900   3.328264   2.620495   3.097967   4.675815
    23  H    4.175580   2.991471   2.498277   4.665349   3.793237
    24  H    4.490435   3.586490   2.595961   4.801972   2.996744
    25  H    6.513274   4.109596   2.616040   3.512404   4.579650
    26  H    5.371625   3.503607   2.585931   2.835506   0.956310
    27  H    5.403419   3.978401   2.684346   3.765174   0.955948
    28  N    9.049354   7.174265   4.948862   5.422065   4.816217
    29  C    7.772962   5.617623   3.379361   4.132018   4.262807
    30  O    6.779197   4.699723   2.453441   3.510034   3.083188
    31  O    7.917518   5.652714   3.610728   4.306411   5.016754
    32  H    8.835340   6.570805   4.554528   5.059952   5.932910
    33  H   10.018857   8.153978   5.928367   6.227416   5.688768
    34  H    8.631898   7.056087   4.946324   5.790956   4.640427
    35  H    8.651135   6.659600   4.467133   4.688974   4.141484
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955677   0.000000
    23  H    2.453288   3.248435   0.000000
    24  H    3.463078   4.343351   1.612596   0.000000
    25  H    0.959739   1.537837   2.905477   3.725975   0.000000
    26  H    4.628959   5.008194   4.628852   3.938742   5.051956
    27  H    4.650341   5.281833   4.079448   2.943232   4.927383
    28  N    5.688147   6.383231   5.893239   4.925357   5.190523
    29  C    3.443297   4.146685   4.100424   3.731615   2.820943
    30  O    3.168583   3.932221   3.469353   2.868529   2.871365
    31  O    2.871644   3.471483   4.003855   4.144592   2.009745
    32  H    3.654888   4.144169   4.849471   5.013704   2.722677
    33  H    6.647774   7.310168   6.899576   5.902835   6.107863
    34  H    5.806780   6.595182   5.580287   4.426663   5.385574
    35  H    5.463557   6.089645   5.802669   4.838391   5.085170
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534332   0.000000
    28  N    5.086932   4.209018   0.000000
    29  C    4.704467   4.064113   2.415729   0.000000
    30  O    3.589772   2.891503   2.617846   1.196968   0.000000
    31  O    5.471902   5.010070   3.641019   1.315143   2.181186
    32  H    6.352264   5.882695   3.893217   1.928976   3.005239
    33  H    5.878067   5.039505   1.014938   3.310747   3.620910
    34  H    5.048336   3.916259   1.015526   2.723801   2.685530
    35  H    4.271662   3.583191   1.015625   2.555322   2.427862
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957753   0.000000
    33  H    4.443211   4.536300   0.000000
    34  H    3.970955   4.320899   1.638446   0.000000
    35  H    3.813181   4.212392   1.641261   1.631071   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.00D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.809021   -1.677801   -0.322838
      2          6           0        4.088256   -0.439845    0.185736
      3          1           0        5.784760   -1.746774    0.142157
      4          1           0        4.967115   -1.609560   -1.391800
      5          1           0        4.246899   -2.580263   -0.112204
      6          1           0        4.658951    0.452942   -0.046287
      7          6           0       -3.170355   -2.816085   -0.179424
      8          6           0       -2.552265   -1.533242    0.360680
      9          1           0       -3.301820   -2.769055   -1.255400
     10          1           0       -4.130057   -3.029987    0.279145
     11          1           0       -2.519801   -3.649953    0.054908
     12          6           0       -3.356717   -0.281223    0.052763
     13          7           0       -1.181034   -1.318841   -0.126265
     14          1           0       -2.506783   -1.581956    1.445384
     15          8           0       -4.660172   -0.327784    0.194440
     16          1           0       -4.979830   -1.189931    0.455761
     17          8           0       -2.833391    0.748297   -0.283009
     18         29           0       -0.553286    0.619209   -0.037324
     19         17           0       -0.031418    2.817263    0.060138
     20          8           0       -0.735389    0.528608    2.033520
     21          8           0       -0.201605    0.484129   -2.086355
     22          1           0       -0.477126    1.255831   -2.578171
     23          1           0       -1.125175   -1.565862   -1.104937
     24          1           0       -0.554836   -1.947014    0.354481
     25          1           0        0.720464    0.330853   -2.304057
     26          1           0       -0.705569    1.401642    2.422685
     27          1           0       -0.132887   -0.017261    2.536367
     28          7           0        3.959698   -0.481158    1.669546
     29          6           0        2.692366   -0.259290   -0.375054
     30          8           0        1.726796   -0.208612    0.330522
     31          8           0        2.571733   -0.139687   -1.679180
     32          1           0        3.394091   -0.165696   -2.169426
     33          1           0        4.871851   -0.427884    2.111403
     34          1           0        3.513686   -1.336028    1.988240
     35          1           0        3.399229    0.290747    2.018160
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5976171      0.2196860      0.1951721
 Leave Link  202 at Thu Mar  4 17:29:01 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.2657761019 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2633
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.37D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     155
 GePol: Fraction of low-weight points (<1% of avg)   =       5.89%
 GePol: Cavity surface area                          =    349.091 Ang**2
 GePol: Cavity volume                                =    366.092 Ang**3
 Leave Link  301 at Thu Mar  4 17:29:01 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.93D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   536   536   536   536 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 17:29:02 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 17:29:02 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000007    0.000011    0.000114 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999981   -0.001399   -0.000665   -0.006019 Ang=  -0.71 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.19D-02
 Max alpha theta=  4.466 degrees.
 Max  beta theta=  4.663 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Mar  4 17:29:04 2021, MaxMem=   805306368 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20798067.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.10D-15 for   2623.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.99D-15 for   2133    695.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.33D-15 for   2623.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.55D-09 for   2359   2339.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.09D-14 for    643.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.75D-15 for   2192   1302.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    637.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.50D-16 for   2623    253.
 E= -2901.20010373768    
 DIIS: error= 3.10D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20010373768     IErMin= 1 ErrMin= 3.10D-05
 ErrMax= 3.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 3.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   107.859 Goal=   None    Shift=    0.000
 Gap=   164.262 Goal=   None    Shift=    0.000
 RMSDP=1.56D-05 MaxDP=2.12D-03              OVMax= 2.51D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.49D-05    CP:  1.00D+00
 E= -2901.20010449718     Delta-E=       -0.000000759500 Rises=F Damp=F
 DIIS: error= 2.31D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20010449718     IErMin= 2 ErrMin= 2.31D-05
 ErrMax= 2.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 3.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.321D+00 0.679D+00
 Coeff:      0.321D+00 0.679D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.32D-06 MaxDP=4.11D-04 DE=-7.59D-07 OVMax= 2.00D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.22D-06    CP:  1.00D+00  9.88D-01
 E= -2901.20010465707     Delta-E=       -0.000000159886 Rises=F Damp=F
 DIIS: error= 1.49D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20010465707     IErMin= 3 ErrMin= 1.49D-05
 ErrMax= 1.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 1.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-01 0.371D+00 0.650D+00
 Coeff:     -0.219D-01 0.371D+00 0.650D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.09D-06 MaxDP=2.22D-04 DE=-1.60D-07 OVMax= 8.01D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.84D-07    CP:  1.00D+00  1.03D+00  7.19D-01
 E= -2901.20010474245     Delta-E=       -0.000000085375 Rises=F Damp=F
 DIIS: error= 2.31D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20010474245     IErMin= 4 ErrMin= 2.31D-06
 ErrMax= 2.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-09 BMatP= 5.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-01 0.130D+00 0.250D+00 0.636D+00
 Coeff:     -0.160D-01 0.130D+00 0.250D+00 0.636D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=1.55D-05 DE=-8.54D-08 OVMax= 1.29D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  1.00D+00  1.03D+00  7.34D-01  1.06D+00
 E= -2901.20010474462     Delta-E=       -0.000000002176 Rises=F Damp=F
 DIIS: error= 2.22D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20010474462     IErMin= 5 ErrMin= 2.22D-06
 ErrMax= 2.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 9.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.322D-02 0.230D-02 0.943D-02 0.272D+00 0.720D+00
 Coeff:     -0.322D-02 0.230D-02 0.943D-02 0.272D+00 0.720D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.26D-08 MaxDP=9.37D-06 DE=-2.18D-09 OVMax= 1.24D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.28D-08    CP:  1.00D+00  1.03D+00  7.45D-01  1.14D+00  1.17D+00
 E= -2901.20010474575     Delta-E=       -0.000000001126 Rises=F Damp=F
 DIIS: error= 2.10D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20010474575     IErMin= 6 ErrMin= 2.10D-06
 ErrMax= 2.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-10 BMatP= 2.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.883D-03-0.166D-01-0.315D-01 0.254D-01 0.266D+00 0.756D+00
 Coeff:      0.883D-03-0.166D-01-0.315D-01 0.254D-01 0.266D+00 0.756D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.70D-08 MaxDP=5.34D-06 DE=-1.13D-09 OVMax= 1.17D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.42D-08    CP:  1.00D+00  1.03D+00  7.45D-01  1.17D+00  1.28D+00
                    CP:  1.34D+00
 E= -2901.20010474665     Delta-E=       -0.000000000903 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20010474665     IErMin= 7 ErrMin= 1.97D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-10 BMatP= 7.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-02-0.520D-02-0.134D-01-0.983D-01-0.197D+00 0.320D+00
 Coeff-Com:  0.992D+00
 Coeff:      0.147D-02-0.520D-02-0.134D-01-0.983D-01-0.197D+00 0.320D+00
 Coeff:      0.992D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.43D-08 MaxDP=7.54D-06 DE=-9.03D-10 OVMax= 1.76D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.27D-08    CP:  1.00D+00  1.03D+00  7.45D-01  1.21D+00  1.39D+00
                    CP:  1.80D+00  2.36D+00
 E= -2901.20010474766     Delta-E=       -0.000000001010 Rises=F Damp=F
 DIIS: error= 1.77D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20010474766     IErMin= 8 ErrMin= 1.77D-06
 ErrMax= 1.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-10 BMatP= 5.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.862D-03 0.232D-01 0.431D-01-0.573D-01-0.459D+00-0.106D+01
 Coeff-Com:  0.419D+00 0.209D+01
 Coeff:     -0.862D-03 0.232D-01 0.431D-01-0.573D-01-0.459D+00-0.106D+01
 Coeff:      0.419D+00 0.209D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=2.18D-05 DE=-1.01D-09 OVMax= 4.95D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  1.00D+00  1.03D+00  7.45D-01  1.24D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20010475036     Delta-E=       -0.000000002697 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20010475036     IErMin= 9 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 4.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-02 0.216D-01 0.457D-01 0.100D+00-0.131D-01-0.979D+00
 Coeff-Com: -0.121D+01 0.133D+01 0.170D+01
 Coeff:     -0.237D-02 0.216D-01 0.457D-01 0.100D+00-0.131D-01-0.979D+00
 Coeff:     -0.121D+01 0.133D+01 0.170D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.77D-07 MaxDP=3.41D-05 DE=-2.70D-09 OVMax= 7.76D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.03D+00  7.44D-01  1.28D+00  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20010475250     Delta-E=       -0.000000002142 Rises=F Damp=F
 DIIS: error= 3.99D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20010475250     IErMin=10 ErrMin= 3.99D-07
 ErrMax= 3.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 2.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-03-0.298D-02-0.382D-02 0.322D-01 0.128D+00 0.148D+00
 Coeff-Com: -0.389D+00-0.286D+00 0.263D+00 0.111D+01
 Coeff:     -0.167D-03-0.298D-02-0.382D-02 0.322D-01 0.128D+00 0.148D+00
 Coeff:     -0.389D+00-0.286D+00 0.263D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.60D-08 MaxDP=1.06D-05 DE=-2.14D-09 OVMax= 2.29D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.93D-08    CP:  1.00D+00  1.03D+00  7.45D-01  1.30D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
 E= -2901.20010475266     Delta-E=       -0.000000000164 Rises=F Damp=F
 DIIS: error= 1.61D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20010475266     IErMin=11 ErrMin= 1.61D-07
 ErrMax= 1.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-12 BMatP= 3.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-03-0.405D-02-0.749D-02-0.437D-02 0.477D-01 0.171D+00
 Coeff-Com:  0.618D-01-0.294D+00-0.145D+00 0.369D+00 0.805D+00
 Coeff:      0.264D-03-0.405D-02-0.749D-02-0.437D-02 0.477D-01 0.171D+00
 Coeff:      0.618D-01-0.294D+00-0.145D+00 0.369D+00 0.805D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.41D-08 MaxDP=1.78D-06 DE=-1.64D-10 OVMax= 3.37D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.79D-09    CP:  1.00D+00  1.03D+00  7.44D-01  1.30D+00  2.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  1.17D+00
 E= -2901.20010475276     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 1.57D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20010475276     IErMin=12 ErrMin= 1.57D-07
 ErrMax= 1.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-12 BMatP= 7.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-03-0.998D-03-0.211D-02-0.822D-02-0.611D-02 0.360D-01
 Coeff-Com:  0.109D+00-0.618D-01-0.113D+00-0.823D-01 0.315D+00 0.815D+00
 Coeff:      0.140D-03-0.998D-03-0.211D-02-0.822D-02-0.611D-02 0.360D-01
 Coeff:      0.109D+00-0.618D-01-0.113D+00-0.823D-01 0.315D+00 0.815D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.18D-09 MaxDP=6.33D-07 DE=-9.73D-11 OVMax= 1.51D-06

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20010475     A.U. after   12 cycles
            NFock= 12  Conv=0.52D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896915637157D+03 PE=-1.071948344391D+04 EE= 2.989101925903D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 17:42:53 2021, MaxMem=   805306368 cpu:      3314.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 Leave Link  701 at Thu Mar  4 17:43:02 2021, MaxMem=   805306368 cpu:        33.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 17:43:02 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 17:45:18 2021, MaxMem=   805306368 cpu:       546.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.15222829D+00-6.27372474D+00 2.40442143D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000018972    0.000032725    0.000035941
      2        6           0.000028068   -0.000269225   -0.000157089
      3        1           0.000039808   -0.000032265    0.000029429
      4        1           0.000063820   -0.000117982   -0.000031870
      5        1          -0.000030894   -0.000065882    0.000041772
      6        1          -0.000008231   -0.000055091   -0.000161922
      7        6           0.000012862    0.000042293    0.000015664
      8        6           0.000050628   -0.000020635    0.000112502
      9        1           0.000002936    0.000015700   -0.000008704
     10        1          -0.000002478    0.000023184   -0.000018660
     11        1          -0.000021675    0.000016150   -0.000005554
     12        6          -0.000128068   -0.000032369   -0.000539830
     13        7           0.000153761   -0.000137892   -0.000010907
     14        1          -0.000025005    0.000020335   -0.000007006
     15        8           0.000104810    0.000126825    0.000181230
     16        1           0.000007541    0.000013694    0.000048428
     17        8          -0.000350549    0.000118413    0.000217685
     18       29           0.000044790    0.000236673    0.000051106
     19       17           0.000032449    0.000030800   -0.000001364
     20        8           0.000116067   -0.000054526    0.000027857
     21        8           0.000083160   -0.000175281    0.000065382
     22        1          -0.000080575    0.000023801   -0.000024165
     23        1          -0.000031896   -0.000054656   -0.000018302
     24        1           0.000029464   -0.000016094    0.000011508
     25        1           0.000173898   -0.000205999    0.000010704
     26        1          -0.000073520   -0.000013447    0.000008269
     27        1           0.000062526   -0.000024022   -0.000108282
     28        7           0.000069463   -0.000099714    0.000077204
     29        6          -0.000222005   -0.000217230   -0.000255799
     30        8           0.000097908    0.000311756    0.000089026
     31        8          -0.000030019    0.000606356    0.000293677
     32        1          -0.000108307   -0.000076164   -0.000037773
     33        1          -0.000096756    0.000063859    0.000046889
     34        1           0.000160731   -0.000021617   -0.000025428
     35        1          -0.000105740    0.000007528    0.000048383
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000606356 RMS     0.000132228
 Leave Link  716 at Thu Mar  4 17:45:18 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000553506 RMS     0.000146178
 Search for a local minimum.
 Step number  17 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14618D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   17
 ITU=  0  0  0  0  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.17474   0.00000   0.00022   0.00263   0.00461
     Eigenvalues ---    0.00483   0.00498   0.00521   0.00799   0.00920
     Eigenvalues ---    0.01081   0.01256   0.01551   0.01827   0.02127
     Eigenvalues ---    0.02224   0.02541   0.02823   0.02928   0.03173
     Eigenvalues ---    0.03934   0.04069   0.04212   0.04639   0.04731
     Eigenvalues ---    0.05307   0.05438   0.05529   0.05595   0.05780
     Eigenvalues ---    0.05831   0.05900   0.06156   0.06850   0.07995
     Eigenvalues ---    0.09815   0.10430   0.11379   0.11550   0.11772
     Eigenvalues ---    0.12287   0.12620   0.13295   0.13504   0.14410
     Eigenvalues ---    0.15375   0.15638   0.15826   0.15960   0.15973
     Eigenvalues ---    0.15977   0.15995   0.16000   0.16001   0.16022
     Eigenvalues ---    0.16033   0.16127   0.16953   0.17681   0.18096
     Eigenvalues ---    0.19437   0.19980   0.20166   0.23187   0.24200
     Eigenvalues ---    0.24245   0.24839   0.26085   0.30024   0.30320
     Eigenvalues ---    0.30479   0.32115   0.33458   0.34246   0.35220
     Eigenvalues ---    0.35393   0.35401   0.35478   0.35548   0.35591
     Eigenvalues ---    0.35661   0.35707   0.42889   0.44950   0.45787
     Eigenvalues ---    0.45954   0.46297   0.46439   0.52676   0.56036
     Eigenvalues ---    0.56237   0.56355   0.56430   0.58589   0.64033
     Eigenvalues ---    0.65525   0.71251   1.03549   1.04323
 Eigenvalue     1 is  -1.75D-01 should be greater than     0.000000 Eigenvector:
                          D75       D50       D39       D36       D35
   1                   -0.28650  -0.28195   0.26593  -0.25139   0.23372
                          D34       D37       D73       D38       A22
   1                   -0.22986   0.21220  -0.20561  -0.19765   0.18620
 RFO step:  Lambda=-1.74745916D-01 EMin=-1.74739560D-01
 I=     1 Eig=   -1.75D-01 Dot1= -4.67D-04
 I=     1 Stepn= -4.44D-01 RXN=   4.44D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  4.67D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  4.44D-01 in eigenvector direction(s).  Step.Grad= -1.93D-05.
 Quartic linear search produced a step of -0.08278.
 Maximum step size (   0.177) exceeded in Quadratic search.
    -- Step size not scaled.
 Iteration  1 RMS(Cart)=  0.17946279 RMS(Int)=  0.00857323
 Iteration  2 RMS(Cart)=  0.01717308 RMS(Int)=  0.00108115
 Iteration  3 RMS(Cart)=  0.00019845 RMS(Int)=  0.00107567
 Iteration  4 RMS(Cart)=  0.00000057 RMS(Int)=  0.00107567
 ITry= 1 IFail=0 DXMaxC= 7.52D-01 DCOld= 1.00D+10 DXMaxT= 1.77D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87256  -0.00015   0.00004  -0.01738  -0.01733   2.85523
    R2        2.04671  -0.00003  -0.00003   0.00456   0.00452   2.05123
    R3        2.04609   0.00003   0.00000  -0.00434  -0.00434   2.04175
    R4        2.04823  -0.00005  -0.00001  -0.00263  -0.00264   2.04559
    R5        2.04980   0.00007   0.00000   0.00562   0.00562   2.05542
    R6        2.81558   0.00015   0.00008   0.01221   0.01229   2.82787
    R7        2.86317  -0.00018   0.00002   0.01048   0.01050   2.87366
    R8        2.87799   0.00005  -0.00002   0.00969   0.00967   2.88766
    R9        2.05035   0.00001   0.00000  -0.00030  -0.00031   2.05004
   R10        2.05022   0.00000  -0.00001   0.00050   0.00050   2.05071
   R11        2.04708   0.00001   0.00000  -0.00040  -0.00041   2.04667
   R12        2.87183  -0.00031  -0.00008  -0.04613  -0.04621   2.82561
   R13        2.77948  -0.00026  -0.00001  -0.03100  -0.03101   2.74846
   R14        2.05366  -0.00001   0.00000  -0.00043  -0.00043   2.05323
   R15        2.47924   0.00014   0.00002   0.01326   0.01328   2.49253
   R16        2.27280   0.00001   0.00000  -0.00082  -0.00082   2.27198
   R17        3.85338  -0.00009   0.00000   0.01641   0.01641   3.86979
   R18        1.91034   0.00001   0.00000   0.00025   0.00024   1.91059
   R19        1.90651  -0.00003   0.00000   0.00081   0.00081   1.90732
   R20        1.80641   0.00001   0.00000  -0.00037  -0.00037   1.80605
   R21        4.27316  -0.00003  -0.00002  -0.02474  -0.02476   4.24840
   R22        3.93216  -0.00007  -0.00002  -0.00157  -0.00159   3.93057
   R23        3.93701  -0.00006   0.00001   0.00168   0.00168   3.93869
   R24        1.80716   0.00002   0.00000  -0.00382  -0.00382   1.80335
   R25        1.80648  -0.00011  -0.00002   0.00878   0.00876   1.81524
   R26        1.80597  -0.00003   0.00001  -0.00906  -0.00905   1.79691
   R27        1.81364  -0.00001  -0.00002   0.00860   0.00858   1.82222
   R28        3.79787   0.00021  -0.00004   0.00361   0.00357   3.80144
   R29        1.91795   0.00010   0.00003   0.00698   0.00701   1.92496
   R30        1.91907   0.00005   0.00004   0.00429   0.00432   1.92339
   R31        1.91925  -0.00006   0.00001   0.00311   0.00312   1.92238
   R32        2.26194   0.00013  -0.00001   0.01331   0.01331   2.27525
   R33        2.48526  -0.00028   0.00000   0.00199   0.00199   2.48725
   R34        1.80989   0.00011   0.00000  -0.00957  -0.00957   1.80032
    A1        1.91282  -0.00002  -0.00002  -0.02671  -0.02667   1.88614
    A2        1.92646  -0.00015   0.00000   0.02192   0.02200   1.94846
    A3        1.94675  -0.00001   0.00007   0.00114   0.00117   1.94792
    A4        1.87165   0.00009  -0.00002   0.01167   0.01182   1.88347
    A5        1.90791   0.00001  -0.00002   0.01065   0.01057   1.91848
    A6        1.89659   0.00009  -0.00002  -0.01812  -0.01814   1.87845
    A7        1.92759  -0.00003  -0.00004  -0.01227  -0.01255   1.91504
    A8        1.92999   0.00000   0.00003  -0.01902  -0.01855   1.91145
    A9        1.99332  -0.00008  -0.00008   0.05950   0.05925   2.05257
   A10        1.85588   0.00005   0.00001   0.00951   0.00921   1.86510
   A11        1.88333   0.00003   0.00003  -0.00852  -0.00871   1.87462
   A12        1.86755   0.00004   0.00006  -0.03252  -0.03213   1.83542
   A13        1.94373   0.00000   0.00000   0.00180   0.00180   1.94553
   A14        1.95538   0.00002  -0.00001   0.00825   0.00824   1.96362
   A15        1.90494   0.00000   0.00000  -0.00599  -0.00598   1.89896
   A16        1.89708  -0.00002   0.00000  -0.00383  -0.00385   1.89323
   A17        1.89722   0.00000   0.00000   0.00024   0.00024   1.89746
   A18        1.86297   0.00000   0.00001  -0.00074  -0.00072   1.86224
   A19        1.99026   0.00028   0.00005   0.04425   0.04473   2.03499
   A20        1.96464   0.00026   0.00005   0.03232   0.03306   1.99770
   A21        1.91049  -0.00012  -0.00001  -0.01760  -0.01811   1.89238
   A22        1.88213  -0.00055  -0.00013  -0.08258  -0.08286   1.79927
   A23        1.83518   0.00006  -0.00001   0.01616   0.01563   1.85081
   A24        1.87335   0.00005   0.00005   0.00439   0.00436   1.87772
   A25        2.06553   0.00006   0.00000   0.01247   0.00632   2.07185
   A26        2.13111  -0.00046  -0.00010  -0.06183  -0.06751   2.06360
   A27        2.08613   0.00039   0.00011   0.04388   0.03700   2.12313
   A28        1.99446  -0.00037  -0.00011  -0.05412  -0.05412   1.94034
   A29        1.91389   0.00013   0.00003   0.01974   0.01928   1.93317
   A30        1.90724   0.00009   0.00002   0.00090   0.00146   1.90870
   A31        1.83119   0.00001   0.00001  -0.00770  -0.00780   1.82338
   A32        1.96050   0.00019   0.00007   0.05129   0.05140   2.01190
   A33        1.84926  -0.00003  -0.00001  -0.00729  -0.00741   1.84185
   A34        1.97552   0.00002   0.00003   0.00137   0.00140   1.97692
   A35        1.54588   0.00015  -0.00001   0.02083   0.02066   1.56653
   A36        1.51822  -0.00011   0.00003  -0.00040  -0.00048   1.51774
   A37        1.59042  -0.00007  -0.00001  -0.00961  -0.00968   1.58074
   A38        1.63730   0.00002  -0.00001  -0.01264  -0.01264   1.62466
   A39        1.94176  -0.00001   0.00000   0.01477   0.01472   1.95648
   A40        2.08657  -0.00009   0.00000   0.02592   0.02588   2.11245
   A41        1.86250   0.00003   0.00001  -0.03352  -0.03358   1.82892
   A42        1.98791   0.00011   0.00000   0.00446   0.00443   1.99233
   A43        1.97755   0.00032   0.00002   0.01329   0.01331   1.99086
   A44        1.86420  -0.00026  -0.00005  -0.00336  -0.00341   1.86079
   A45        2.59031   0.00053   0.00000  -0.00531  -0.00531   2.58500
   A46        1.93324   0.00001   0.00005  -0.02364  -0.02368   1.90956
   A47        1.95386  -0.00006   0.00004   0.02274   0.02289   1.97675
   A48        1.94806   0.00009   0.00002  -0.01397  -0.01408   1.93398
   A49        1.87788   0.00003  -0.00005   0.00734   0.00744   1.88532
   A50        1.88245  -0.00004  -0.00003   0.00691   0.00654   1.88899
   A51        1.86472  -0.00003  -0.00004   0.00178   0.00181   1.86653
   A52        2.12947   0.00006   0.00005  -0.04995  -0.05009   2.07939
   A53        2.05147  -0.00026  -0.00013   0.03315   0.03282   2.08428
   A54        2.10213   0.00020   0.00008   0.01732   0.01720   2.11933
   A55        1.99776   0.00023   0.00005   0.02201   0.02015   2.01791
   A56        2.26287  -0.00015   0.00003  -0.01829  -0.02018   2.24268
   A57        2.01125  -0.00015  -0.00006  -0.02013  -0.02214   1.98911
   A58        3.15552  -0.00009   0.00002  -0.01304  -0.01312   3.14240
   A59        3.22773  -0.00005  -0.00002  -0.02225  -0.02232   3.20541
   A60        3.06261  -0.00005   0.00003  -0.01012  -0.00994   3.05267
   A61        3.03618   0.00013   0.00002   0.03508   0.03498   3.07116
    D1        1.03998   0.00003   0.00003  -0.00972  -0.00973   1.03026
    D2       -1.00944  -0.00002   0.00002  -0.00219  -0.00236  -1.01181
    D3       -3.11692  -0.00001  -0.00003   0.01247   0.01248  -3.10444
    D4       -1.01762   0.00002   0.00006  -0.02088  -0.02074  -1.03836
    D5       -3.06704  -0.00003   0.00005  -0.01335  -0.01338  -3.08042
    D6        1.10867  -0.00002   0.00001   0.00131   0.00147   1.11013
    D7       -3.12790   0.00002   0.00003  -0.01366  -0.01358  -3.14147
    D8        1.10586  -0.00003   0.00002  -0.00612  -0.00621   1.09965
    D9       -1.00162  -0.00002  -0.00002   0.00854   0.00863  -0.99299
   D10        1.14399  -0.00004   0.00005  -0.03470  -0.03493   1.10906
   D11       -0.95197  -0.00005   0.00005  -0.04310  -0.04318  -0.99514
   D12       -3.04134  -0.00002   0.00005  -0.05135  -0.05133  -3.09267
   D13       -0.94904  -0.00005   0.00007  -0.01511  -0.01516  -0.96420
   D14       -3.04499  -0.00005   0.00007  -0.02352  -0.02341  -3.06840
   D15        1.14882  -0.00003   0.00008  -0.03176  -0.03156   1.11726
   D16       -2.95842  -0.00012   0.00001   0.00532   0.00534  -2.95308
   D17        1.22881  -0.00012   0.00001  -0.00308  -0.00291   1.22590
   D18       -0.86056  -0.00010   0.00002  -0.01133  -0.01107  -0.87163
   D19        2.10960  -0.00002   0.00025  -0.05458  -0.05430   2.05530
   D20       -1.04797  -0.00005   0.00000  -0.01745  -0.01801  -1.06599
   D21       -2.02316  -0.00009   0.00016  -0.03632  -0.03587  -2.05903
   D22        1.10245  -0.00011  -0.00008   0.00082   0.00042   1.10287
   D23       -0.03224   0.00000   0.00022  -0.04537  -0.04457  -0.07681
   D24        3.09337  -0.00003  -0.00003  -0.00823  -0.00828   3.08509
   D25        1.01442  -0.00016  -0.00004  -0.02734  -0.02707   0.98735
   D26       -1.13696   0.00015   0.00006   0.02315   0.02297  -1.11399
   D27        3.06440   0.00001  -0.00003   0.00888   0.00879   3.07319
   D28       -1.11457  -0.00016  -0.00003  -0.02957  -0.02931  -1.14388
   D29        3.01723   0.00016   0.00007   0.02092   0.02073   3.03796
   D30        0.93541   0.00001  -0.00002   0.00664   0.00656   0.94196
   D31        3.10917  -0.00017  -0.00004  -0.02982  -0.02954   3.07963
   D32        0.95778   0.00015   0.00007   0.02067   0.02050   0.97828
   D33       -1.12404   0.00000  -0.00002   0.00640   0.00632  -1.11772
   D34        0.74990   0.00009  -0.00013   0.10195   0.10048   0.85038
   D35       -2.42264  -0.00011   0.00007  -0.10366  -0.10103  -2.52368
   D36        2.94543   0.00020  -0.00014   0.11150   0.10907   3.05450
   D37       -0.22711   0.00000   0.00006  -0.09411  -0.09244  -0.31956
   D38       -1.34297   0.00004  -0.00014   0.08766   0.08531  -1.25766
   D39        1.76767  -0.00016   0.00006  -0.11795  -0.11620   1.65146
   D40        2.76637  -0.00007  -0.00006  -0.03154  -0.03196   2.73441
   D41        0.71644   0.00006  -0.00002  -0.00101  -0.00116   0.71528
   D42       -1.30346  -0.00003  -0.00005  -0.00383  -0.00400  -1.30746
   D43        0.55578  -0.00020  -0.00006  -0.04926  -0.04915   0.50663
   D44       -1.49415  -0.00007  -0.00002  -0.01872  -0.01835  -1.51250
   D45        2.76913  -0.00015  -0.00004  -0.02155  -0.02119   2.74795
   D46       -1.41350  -0.00003  -0.00001  -0.03084  -0.03113  -1.44463
   D47        2.81975   0.00010   0.00003  -0.00031  -0.00033   2.81943
   D48        0.79985   0.00001   0.00001  -0.00313  -0.00316   0.79669
   D49       -0.03903  -0.00007   0.00005  -0.07703  -0.08133  -0.12036
   D50        3.13270   0.00014  -0.00014   0.12505   0.12927  -3.02121
   D51        1.10761  -0.00006  -0.00001  -0.02443  -0.02501   1.08260
   D52       -2.14589   0.00007   0.00001   0.01156   0.01107  -2.13481
   D53       -3.07880  -0.00010  -0.00003  -0.03608  -0.03593  -3.11473
   D54       -0.04910   0.00003  -0.00001  -0.00009   0.00015  -0.04896
   D55       -1.07791  -0.00004   0.00000  -0.02442  -0.02414  -1.10205
   D56        1.95178   0.00009   0.00002   0.01157   0.01194   1.96372
   D57       -2.89742  -0.00001   0.00003  -0.00840  -0.00820  -2.90562
   D58        1.20205   0.00004   0.00001   0.00307   0.00328   1.20534
   D59        0.16426  -0.00005   0.00006  -0.01684  -0.01691   0.14735
   D60       -2.01945   0.00000   0.00004  -0.00537  -0.00543  -2.02488
   D61       -0.50018  -0.00006   0.00003  -0.01537  -0.01524  -0.51542
   D62        1.64675  -0.00004  -0.00001  -0.00610  -0.00621   1.64054
   D63       -2.67312  -0.00004   0.00001  -0.00904  -0.00901  -2.68213
   D64       -0.52619  -0.00003  -0.00003   0.00023   0.00002  -0.52617
   D65        2.40703  -0.00007   0.00000  -0.00980  -0.00978   2.39725
   D66       -1.74048  -0.00008  -0.00004  -0.00022  -0.00007  -1.74054
   D67       -0.65558  -0.00002  -0.00003   0.00031   0.00016  -0.65542
   D68        1.48010  -0.00003  -0.00007   0.00990   0.00988   1.48997
   D69        0.19267  -0.00035   0.00004  -0.04326  -0.04325   0.14942
   D70        2.39570  -0.00019   0.00002  -0.03089  -0.03083   2.36488
   D71       -0.08491  -0.00042   0.00009  -0.07656  -0.07615  -0.16106
   D72       -3.05566   0.00012  -0.00010   0.04782   0.04741  -3.00825
   D73       -3.01056   0.00050  -0.00008   0.09119   0.09060  -2.91997
   D74       -0.01419   0.00004   0.00008  -0.01507  -0.01535  -0.02954
   D75        0.11531   0.00048  -0.00033   0.12707   0.12710   0.24241
   D76        3.11168   0.00001  -0.00016   0.02081   0.02116   3.13284
         Item               Value     Threshold  Converged?
 Maximum Force            0.000554     0.000450     NO 
 RMS     Force            0.000146     0.000300     YES
 Maximum Displacement     0.752126     0.001800     NO 
 RMS     Displacement     0.187917     0.001200     NO 
 Predicted change in Energy=-1.755040D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 17:45:19 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.013116    1.533776   -0.297243
      2          6           0       -4.167171    0.356972    0.129832
      3          1           0       -5.973230    1.457506    0.203354
      4          1           0       -5.192560    1.529660   -1.362677
      5          1           0       -4.540980    2.475430   -0.047981
      6          1           0       -4.668979   -0.571063   -0.134735
      7          6           0        3.345738    2.824451   -0.348303
      8          6           0        2.589134    1.647478    0.265969
      9          1           0        3.478029    2.696939   -1.417464
     10          1           0        4.321157    2.972617    0.103628
     11          1           0        2.780823    3.731878   -0.173798
     12          6           0        3.177617    0.289362    0.053871
     13          7           0        1.224252    1.493420   -0.212271
     14          1           0        2.545660    1.791187    1.342066
     15          8           0        4.461175    0.109751    0.298714
     16          1           0        4.924595    0.921349    0.498584
     17          8           0        2.427745   -0.638701   -0.094025
     18         29           0        0.570633   -0.432810    0.024203
     19         17           0        0.041784   -2.605657    0.254966
     20          8           0        0.801243   -0.248870    2.083148
     21          8           0        0.230229   -0.452223   -2.031986
     22          1           0        0.504047   -1.253759   -2.464130
     23          1           0        1.172977    1.657114   -1.208652
     24          1           0        0.640457    2.201258    0.208271
     25          1           0       -0.690176   -0.306038   -2.279611
     26          1           0        0.761641   -1.093411    2.525699
     27          1           0        0.226261    0.324236    2.596636
     28          7           0       -4.019747    0.361469    1.618992
     29          6           0       -2.747850    0.276641   -0.410109
     30          8           0       -1.824123    0.314501    0.361213
     31          8           0       -2.554183    0.190663   -1.709136
     32          1           0       -3.358301    0.160450   -2.219138
     33          1           0       -4.933797    0.233590    2.050037
     34          1           0       -3.619029    1.224370    1.980614
     35          1           0       -3.414839   -0.397196    1.924553
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.510922   0.000000
     3  H    1.085465   2.116231   0.000000
     4  H    1.080447   2.157360   1.751315   0.000000
     5  H    1.082478   2.158522   1.775015   1.745698   0.000000
     6  H    2.138968   1.087683   2.435255   2.488978   3.050415
     7  C    8.458067   7.922175   9.434830   8.695285   7.900147
     8  C    7.623933   6.879796   8.564700   7.951172   7.184886
     9  H    8.643343   8.143626   9.668999   8.748980   8.138123
    10  H    9.453022   8.882230  10.405764   9.733602   8.877367
    11  H    8.098912   7.730252   9.052538   8.356915   7.429891
    12  C    8.292162   7.345491   9.226316   8.579325   8.022842
    13  N    6.238078   5.520506   7.209562   6.519220   5.850575
    14  H    7.738778   6.970551   8.601133   8.201468   7.254025
    15  O    9.599230   8.633539  10.521518   9.898029   9.314259
    16  H    9.988319   9.116727  10.915000  10.304910   9.607862
    17  O    7.754184   6.673409   8.663654   8.023735   7.633024
    18  Cu   5.928662   4.804341   6.813775   6.244127   5.881467
    19  Cl   6.556818   5.148605   7.258950   6.864108   6.849157
    20  O    6.530763   5.372860   7.234558   7.138807   6.364187
    21  O    5.869088   4.966425   6.864890   5.812270   5.939012
    22  H    6.550178   5.580624   7.511428   6.435212   6.722865
    23  H    6.254089   5.656774   7.287104   6.368676   5.887793
    24  H    5.715240   5.149838   6.655377   6.078077   5.195009
    25  H    5.099266   4.281880   6.098022   4.947931   5.248374
    26  H    6.943986   5.668949   7.566965   7.579742   6.890446
    27  H    6.106439   5.038694   6.741350   6.818565   5.860736
    28  N    2.456225   1.496446   2.649797   3.410353   2.742137
    29  C    2.593175   1.520678   3.489106   2.907586   2.860267
    30  O    3.477050   2.354828   4.306561   3.974265   3.495478
    31  O    3.137474   2.451773   4.117328   2.978923   3.453543
    32  H    2.884115   2.492098   3.793241   2.443926   3.387003
    33  H    2.684493   2.071263   2.447168   3.659696   3.095454
    34  H    2.688465   2.116184   2.958930   3.707667   2.555454
    35  H    3.349555   2.087054   3.598307   4.204634   3.662112
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.706941   0.000000
     8  C    7.600177   1.528085   0.000000
     9  H    8.871243   1.084834   2.173809   0.000000
    10  H    9.666284   1.085190   2.186836   1.760848   0.000000
    11  H    8.603277   1.083052   2.138893   1.761788   1.739561
    12  C    7.895883   2.572292   1.495251   2.837516   2.917194
    13  N    6.244860   2.508156   1.454424   2.824970   3.446540
    14  H    7.733833   2.136611   1.086521   3.050361   2.466151
    15  O    9.165757   3.005400   2.422852   3.256590   2.872919
    16  H    9.729597   2.613772   2.456776   2.986053   2.174357
    17  O    7.097164   3.591767   2.319969   3.739128   4.082364
    18  Cu   5.243845   4.295314   2.908676   4.508512   5.066525
    19  Cl   5.146138   6.384835   4.957648   6.536231   7.032289
    20  O    5.911527   4.672442   3.177236   5.300684   5.165876
    21  O    5.255086   4.824705   3.905608   4.565420   5.746832
    22  H    5.714224   5.402197   4.496466   5.054512   6.247077
    23  H    6.344015   2.612234   2.044529   2.537341   3.655635
    24  H    5.999461   2.831376   2.026658   3.307646   3.762114
    25  H    4.527870   5.460633   4.588036   5.209136   6.445376
    26  H    6.069794   5.503371   3.994820   6.106885   5.921923
    27  H    5.676736   4.965367   3.572974   5.684778   5.476969
    28  N    2.089659   8.011672   6.867445   8.419686   8.870463
    29  C    2.117822   6.605071   5.551547   6.755306   7.583078
    30  O    3.020496   5.790572   4.611154   6.078858   6.700478
    31  O    2.744326   6.602862   5.698865   6.538660   7.635162
    32  H    2.568603   7.452588   6.615058   7.335656   8.501624
    33  H    2.343251   9.000850   7.859801   9.426053   9.846064
    34  H    2.966593   7.516122   6.454480   8.005224   8.344220
    35  H    2.417388   7.826256   6.555859   8.261620   8.632325
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.472778   0.000000
    13  N    2.726735   2.310026   0.000000
    14  H    2.473748   2.077088   2.061734   0.000000
    15  O    4.020777   1.318989   3.557150   2.754089   0.000000
    16  H    3.598184   1.910265   3.811183   2.669722   0.955718
    17  O    4.385543   1.202282   2.451187   2.824999   2.202104
    18  Cu   4.718979   2.705324   2.047804   3.253253   3.937772
    19  Cl   6.917407   4.272590   4.291734   5.175269   5.187135
    20  O    4.985869   3.170932   2.912638   2.784604   4.087532
    21  O    5.240714   3.686169   2.843409   4.666726   4.863012
    22  H    5.940194   3.983658   3.624439   5.284601   5.015111
    23  H    2.821477   2.735559   1.011039   2.899723   3.934301
    24  H    2.658936   3.180623   1.009310   2.254650   4.356658
    25  H    5.725997   4.556255   3.343199   5.290135   5.775557
    26  H    5.886238   3.722759   3.795021   3.592299   4.482590
    27  H    5.080661   3.895814   3.202020   3.017532   4.822960
    28  N    7.798814   7.365924   5.668718   6.724979   8.586765
    29  C    6.523858   5.943617   4.159000   5.777993   7.245711
    30  O    5.759360   5.011236   3.318332   4.715684   6.288943
    31  O    6.584812   5.997622   4.267828   6.154666   7.297484
    32  H    7.391032   6.921084   5.177269   7.085071   8.215008
    33  H    8.757787   8.353612   6.680328   7.672653   9.557614
    34  H    7.203276   7.126076   5.323392   6.223537   8.328317
    35  H    7.735538   6.887037   5.446247   6.376194   8.058036
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.003199   0.000000
    18  Cu   4.584296   1.872228   0.000000
    19  Cl   6.028347   3.111835   2.248154   0.000000
    20  O    4.569714   2.745462   2.079969   3.077901   0.000000
    21  O    5.507046   2.935906   2.084266   3.146894   4.159536
    22  H    5.748914   3.113889   2.621105   3.071612   4.666462
    23  H    4.186960   2.843871   2.500106   4.646826   3.821898
    24  H    4.480657   3.369147   2.641414   4.844277   3.089359
    25  H    6.383612   3.822157   2.629310   3.499728   4.610994
    26  H    5.049618   3.137774   2.594294   2.821579   0.954290
    27  H    5.180030   3.607414   2.703539   3.755226   0.960585
    28  N    9.031613   6.745734   4.924004   5.211567   4.881588
    29  C    7.752921   5.265410   3.421151   4.065959   4.369045
    30  O    6.777340   4.381121   2.531186   3.467019   3.189827
    31  O    7.831989   5.302456   3.627349   4.291404   5.082666
    32  H    8.750505   6.215551   4.563009   5.033201   5.998251
    33  H   10.003396   7.716878   5.903122   6.003334   5.755394
    34  H    8.676505   6.658727   4.911930   5.572120   4.660446
    35  H    8.562599   6.186176   4.415493   4.428664   4.221670
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.950886   0.000000
    23  H    2.452744   3.239888   0.000000
    24  H    3.496856   4.370066   1.608521   0.000000
    25  H    0.964279   1.535705   2.910714   3.774477   0.000000
    26  H    4.633144   4.999046   4.656175   4.029889   5.081214
    27  H    4.693298   5.308350   4.141624   3.065788   5.001489
    28  N    5.661628   6.304407   6.052987   5.205042   5.170176
    29  C    3.468527   4.139560   4.232760   3.945525   2.840524
    30  O    3.245864   3.982760   3.640013   3.107636   2.940214
    31  O    2.875846   3.465421   4.036420   4.233754   2.011636
    32  H    3.645263   4.120405   4.877865   5.103653   2.709273
    33  H    6.618189   7.222192   7.066695   6.191618   6.086492
    34  H    5.807642   6.549551   5.772522   4.715796   5.391646
    35  H    5.379939   5.945746   5.923277   5.113023   5.010698
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.517032   0.000000
    28  N    5.079416   4.357265   0.000000
    29  C    4.776247   4.229434   2.396282   0.000000
    30  O    3.654229   3.033362   2.530806   1.204011   0.000000
    31  O    5.529681   5.127220   3.640534   1.316196   2.198788
    32  H    6.407774   6.005630   3.899892   1.912783   3.005935
    33  H    5.867300   5.189720   1.018647   3.291282   3.539597
    34  H    4.985930   3.996997   1.017813   2.715271   2.583023
    35  H    4.276573   3.772237   1.017277   2.519836   2.341136
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.952690   0.000000
    33  H    4.449246   4.551197   0.000000
    34  H    3.977022   4.340256   1.647750   0.000000
    35  H    3.780212   4.181427   1.649507   1.635332   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.31D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.948805   -1.585234   -0.100087
      2          6           0        4.124050   -0.347722    0.166802
      3          1           0        5.907850   -1.463555    0.393533
      4          1           0        5.133332   -1.720978   -1.155969
      5          1           0        4.457150   -2.478162    0.264211
      6          1           0        4.645176    0.529182   -0.210719
      7          6           0       -3.433380   -2.714355   -0.045735
      8          6           0       -2.656793   -1.482846    0.418318
      9          1           0       -3.558091   -2.722353   -1.123347
     10          1           0       -4.413640   -2.785048    0.414408
     11          1           0       -2.887170   -3.602424    0.247505
     12          6           0       -3.217565   -0.152250    0.029957
     13          7           0       -1.286910   -1.417007   -0.065868
     14          1           0       -2.621230   -1.488349    1.504243
     15          8           0       -4.498505    0.081351    0.240562
     16          1           0       -4.978665   -0.689104    0.539295
     17          8           0       -2.448977    0.734959   -0.230073
     18         29           0       -0.596831    0.511007   -0.073110
     19         17           0       -0.026643    2.685180   -0.118468
     20          8           0       -0.840734    0.596641    1.990734
     21          8           0       -0.246392    0.260519   -2.112377
     22          1           0       -0.502419    1.005119   -2.645488
     23          1           0       -1.234138   -1.707893   -1.032718
     24          1           0       -0.719080   -2.076012    0.445979
     25          1           0        0.672135    0.066538   -2.332631
     26          1           0       -0.786699    1.490009    2.321858
     27          1           0       -0.279517    0.083303    2.577457
     28          7           0        3.969525   -0.158693    1.643196
     29          6           0        2.709143   -0.310519   -0.389180
     30          8           0        1.781215   -0.231902    0.373978
     31          8           0        2.523343   -0.387987   -1.689891
     32          1           0        3.330300   -0.438469   -2.193765
     33          1           0        4.883855    0.006120    2.060903
     34          1           0        3.550285   -0.960484    2.109365
     35          1           0        3.378147    0.644100    1.844810
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6374947      0.2195703      0.1988007
 Leave Link  202 at Thu Mar  4 17:45:19 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1958.7963240875 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2612
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       5.51%
 GePol: Cavity surface area                          =    347.483 Ang**2
 GePol: Cavity volume                                =    363.352 Ang**3
 Leave Link  301 at Thu Mar  4 17:45:19 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.94D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   537   537   537   537   539 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 17:45:20 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 17:45:20 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999159    0.040603    0.000700    0.005634 Ang=   4.70 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.75649032927    
 Leave Link  401 at Thu Mar  4 17:45:31 2021, MaxMem=   805306368 cpu:        43.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20467632.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   1298.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.45D-15 for   2187   1232.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.11D-15 for    625.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.02D-12 for   2478   2407.
 E= -2901.05614282860    
 DIIS: error= 6.54D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.05614282860     IErMin= 1 ErrMin= 6.54D-03
 ErrMax= 6.54D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-01 BMatP= 3.51D-01
 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.54D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.432 Goal=   None    Shift=    0.000
 GapD=    0.432 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.37D-03 MaxDP=1.21D-01              OVMax= 6.66D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.32D-03    CP:  9.71D-01
 E= -2901.16878670100     Delta-E=       -0.112643872395 Rises=F Damp=F
 DIIS: error= 2.62D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.16878670100     IErMin= 2 ErrMin= 2.62D-03
 ErrMax= 2.62D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-02 BMatP= 3.51D-01
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.62D-02
 Coeff-Com: -0.441D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.430D-01 0.104D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.96D-04 MaxDP=4.06D-02 DE=-1.13D-01 OVMax= 1.79D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.48D-04    CP:  9.64D-01  1.07D+00
 E= -2901.17118373966     Delta-E=       -0.002397038665 Rises=F Damp=F
 DIIS: error= 4.58D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.17118373966     IErMin= 2 ErrMin= 2.62D-03
 ErrMax= 4.58D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-02 BMatP= 2.07D-02
 IDIUse=3 WtCom= 1.29D-01 WtEn= 8.71D-01
 Coeff-Com: -0.767D-01 0.630D+00 0.447D+00
 Coeff-En:   0.000D+00 0.124D+00 0.876D+00
 Coeff:     -0.988D-02 0.189D+00 0.820D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=2.20D-04 MaxDP=1.33D-02 DE=-2.40D-03 OVMax= 1.62D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.96D-04    CP:  9.63D-01  1.07D+00  7.24D-01
 E= -2901.17081210157     Delta-E=        0.000371638096 Rises=F Damp=F
 DIIS: error= 5.48D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 3 EnMin= -2901.17118373966     IErMin= 2 ErrMin= 2.62D-03
 ErrMax= 5.48D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-02 BMatP= 2.07D-02
 IDIUse=3 WtCom= 1.19D-01 WtEn= 8.81D-01
 Coeff-Com: -0.191D-01 0.638D-01 0.533D+00 0.422D+00
 Coeff-En:   0.000D+00 0.000D+00 0.528D+00 0.472D+00
 Coeff:     -0.227D-02 0.760D-02 0.528D+00 0.466D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.27D-04 MaxDP=8.71D-03 DE= 3.72D-04 OVMax= 1.21D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.83D-05    CP:  9.64D-01  1.08D+00  8.87D-01  5.15D-01
 E= -2901.17395533519     Delta-E=       -0.003143233623 Rises=F Damp=F
 DIIS: error= 5.46D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.17395533519     IErMin= 5 ErrMin= 5.46D-04
 ErrMax= 5.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-04 BMatP= 2.07D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.46D-03
 Coeff-Com: -0.112D-02-0.453D-01 0.241D+00 0.255D+00 0.550D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.112D-02-0.451D-01 0.240D+00 0.254D+00 0.552D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.46D-05 MaxDP=2.56D-03 DE=-3.14D-03 OVMax= 3.58D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.63D-05    CP:  9.63D-01  1.08D+00  9.24D-01  5.64D-01  9.21D-01
 E= -2901.17405439202     Delta-E=       -0.000099056831 Rises=F Damp=F
 DIIS: error= 5.28D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.17405439202     IErMin= 6 ErrMin= 5.28D-04
 ErrMax= 5.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-05 BMatP= 3.96D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03
 Coeff-Com:  0.255D-02-0.237D-01-0.178D-01 0.607D-02 0.154D+00 0.879D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.254D-02-0.235D-01-0.177D-01 0.604D-02 0.153D+00 0.880D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.76D-05 MaxDP=2.00D-03 DE=-9.91D-05 OVMax= 5.25D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.26D-05    CP:  9.63D-01  1.08D+00  9.39D-01  5.88D-01  9.81D-01
                    CP:  1.52D+00
 E= -2901.17413652724     Delta-E=       -0.000082135220 Rises=F Damp=F
 DIIS: error= 5.09D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.17413652724     IErMin= 7 ErrMin= 5.09D-04
 ErrMax= 5.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-05 BMatP= 5.55D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.09D-03
 Coeff-Com:  0.359D-03 0.927D-02-0.586D-01-0.598D-01-0.108D+00 0.133D+00
 Coeff-Com:  0.108D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.357D-03 0.923D-02-0.583D-01-0.595D-01-0.108D+00 0.132D+00
 Coeff:      0.108D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.87D-05 MaxDP=2.45D-03 DE=-8.21D-05 OVMax= 6.99D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.65D-06    CP:  9.63D-01  1.08D+00  9.42D-01  6.00D-01  1.10D+00
                    CP:  2.23D+00  1.82D+00
 E= -2901.17423087607     Delta-E=       -0.000094348832 Rises=F Damp=F
 DIIS: error= 4.82D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.17423087607     IErMin= 8 ErrMin= 4.82D-04
 ErrMax= 4.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 4.27D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.82D-03
 Coeff-Com: -0.232D-02 0.274D-01-0.308D-02-0.253D-01-0.195D+00-0.786D+00
 Coeff-Com:  0.540D+00 0.144D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.231D-02 0.273D-01-0.307D-02-0.252D-01-0.194D+00-0.782D+00
 Coeff:      0.537D+00 0.144D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.52D-05 MaxDP=4.78D-03 DE=-9.43D-05 OVMax= 1.48D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.31D-05    CP:  9.63D-01  1.08D+00  9.45D-01  6.09D-01  1.27D+00
                    CP:  3.00D+00  3.00D+00  2.60D+00
 E= -2901.17439728064     Delta-E=       -0.000166404567 Rises=F Damp=F
 DIIS: error= 4.28D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.17439728064     IErMin= 9 ErrMin= 4.28D-04
 ErrMax= 4.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 3.83D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.28D-03
 Coeff-Com: -0.138D-02-0.140D-01 0.117D+00 0.124D+00 0.178D+00-0.302D+00
 Coeff-Com: -0.198D+01-0.169D+00 0.304D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.137D-02-0.140D-01 0.117D+00 0.124D+00 0.177D+00-0.300D+00
 Coeff:     -0.197D+01-0.168D+00 0.304D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=1.41D-02 DE=-1.66D-04 OVMax= 4.58D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.74D-05    CP:  9.63D-01  1.07D+00  9.46D-01  6.47D-01  1.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.17476514493     Delta-E=       -0.000367864292 Rises=F Damp=F
 DIIS: error= 2.54D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.17476514493     IErMin=10 ErrMin= 2.54D-04
 ErrMax= 2.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 2.98D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03
 Coeff-Com:  0.387D-03-0.231D-01 0.704D-01 0.846D-01 0.228D+00 0.231D+00
 Coeff-Com: -0.140D+01-0.897D+00 0.187D+01 0.833D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.386D-03-0.231D-01 0.703D-01 0.844D-01 0.227D+00 0.231D+00
 Coeff:     -0.140D+01-0.895D+00 0.187D+01 0.834D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.73D-05 MaxDP=6.49D-03 DE=-3.68D-04 OVMax= 2.09D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  9.62D-01  1.07D+00  9.49D-01  6.54D-01  1.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
 E= -2901.17487354272     Delta-E=       -0.000108397788 Rises=F Damp=F
 DIIS: error= 1.72D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.17487354272     IErMin=11 ErrMin= 1.72D-04
 ErrMax= 1.72D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.84D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03
 Coeff-Com: -0.296D-03 0.956D-03 0.547D-02 0.525D-02 0.549D-02-0.264D-01
 Coeff-Com: -0.688D-01 0.208D-01 0.931D-01-0.287D+00 0.125D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.296D-03 0.954D-03 0.546D-02 0.524D-02 0.548D-02-0.263D-01
 Coeff:     -0.687D-01 0.207D-01 0.929D-01-0.287D+00 0.125D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.59D-05 MaxDP=2.10D-03 DE=-1.08D-04 OVMax= 7.48D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.68D-06    CP:  9.62D-01  1.07D+00  9.49D-01  6.55D-01  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
                    CP:  1.42D+00
 E= -2901.17490296267     Delta-E=       -0.000029419947 Rises=F Damp=F
 DIIS: error= 1.52D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.17490296267     IErMin=12 ErrMin= 1.52D-04
 ErrMax= 1.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-06 BMatP= 1.03D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
 Coeff-Com: -0.579D-03 0.798D-02-0.242D-02-0.203D-02-0.946D-01-0.173D+00
 Coeff-Com:  0.192D+00 0.355D+00-0.436D+00-0.730D+00 0.346D+00 0.154D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.578D-03 0.796D-02-0.241D-02-0.203D-02-0.944D-01-0.173D+00
 Coeff:      0.192D+00 0.354D+00-0.435D+00-0.729D+00 0.345D+00 0.154D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.24D-05 MaxDP=8.34D-03 DE=-2.94D-05 OVMax= 2.68D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.73D-06    CP:  9.62D-01  1.07D+00  9.48D-01  6.89D-01  2.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  2.69D+00  1.37D+00
 E= -2901.17496565798     Delta-E=       -0.000062695317 Rises=F Damp=F
 DIIS: error= 1.57D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.17496565798     IErMin=12 ErrMin= 1.52D-04
 ErrMax= 1.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-06 BMatP= 6.19D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
 Coeff-Com: -0.511D-03 0.650D-02-0.413D-03-0.537D-02-0.520D-01-0.195D+00
 Coeff-Com:  0.148D+00 0.318D+00-0.526D-01-0.430D+00-0.452D+00 0.696D+00
 Coeff-Com:  0.102D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.510D-03 0.649D-02-0.412D-03-0.536D-02-0.519D-01-0.195D+00
 Coeff:      0.148D+00 0.317D+00-0.526D-01-0.430D+00-0.451D+00 0.695D+00
 Coeff:      0.102D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=8.57D-06 MaxDP=9.48D-04 DE=-6.27D-05 OVMax= 3.91D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.78D-06    CP:  9.62D-01  1.07D+00  9.49D-01  6.89D-01  2.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.58D+00
                    CP:  2.93D+00  2.32D+00  1.07D+00
 E= -2901.17497192599     Delta-E=       -0.000006268008 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.17497192599     IErMin=14 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 4.51D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
 Coeff-Com:  0.433D-04-0.142D-02 0.308D-02 0.249D-02 0.191D-01 0.405D-02
 Coeff-Com: -0.351D-01-0.677D-01 0.148D+00 0.159D+00-0.273D+00-0.329D+00
 Coeff-Com:  0.441D+00 0.930D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.432D-04-0.142D-02 0.307D-02 0.249D-02 0.191D-01 0.405D-02
 Coeff:     -0.351D-01-0.676D-01 0.148D+00 0.158D+00-0.272D+00-0.328D+00
 Coeff:      0.440D+00 0.930D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=8.10D-06 MaxDP=1.01D-03 DE=-6.27D-06 OVMax= 3.57D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.76D-06    CP:  9.62D-01  1.07D+00  9.49D-01  6.94D-01  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  3.00D+00  2.52D+00  1.29D+00  1.46D+00
 E= -2901.17497539342     Delta-E=       -0.000003467425 Rises=F Damp=F
 DIIS: error= 1.20D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.17497539342     IErMin=15 ErrMin= 1.20D-04
 ErrMax= 1.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-07 BMatP= 1.27D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
 Coeff-Com:  0.265D-03-0.205D-02-0.524D-02-0.393D-02 0.162D-01 0.965D-01
 Coeff-Com:  0.437D-01-0.123D+00-0.928D-01 0.251D+00 0.249D+00-0.598D+00
 Coeff-Com: -0.227D+00-0.135D+00 0.153D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.264D-03-0.205D-02-0.524D-02-0.392D-02 0.162D-01 0.964D-01
 Coeff:      0.436D-01-0.123D+00-0.927D-01 0.251D+00 0.249D+00-0.598D+00
 Coeff:     -0.226D+00-0.135D+00 0.153D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=6.34D-06 MaxDP=7.64D-04 DE=-3.47D-06 OVMax= 2.52D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  9.62D-01  1.07D+00  9.49D-01  6.98D-01  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  3.00D+00  2.71D+00  1.51D+00  2.16D+00  2.30D+00
 E= -2901.17497821507     Delta-E=       -0.000002821652 Rises=F Damp=F
 DIIS: error= 9.61D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.17497821507     IErMin=16 ErrMin= 9.61D-05
 ErrMax= 9.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-07 BMatP= 8.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.354D-04 0.290D-02-0.129D-01-0.136D-01-0.298D-01 0.241D-01
 Coeff-Com:  0.187D+00 0.939D-01-0.362D+00-0.133D+00 0.497D+00 0.774D-01
 Coeff-Com: -0.355D+00-0.146D+01 0.522D+00 0.196D+01
 Coeff:      0.354D-04 0.290D-02-0.129D-01-0.136D-01-0.298D-01 0.241D-01
 Coeff:      0.187D+00 0.939D-01-0.362D+00-0.133D+00 0.497D+00 0.774D-01
 Coeff:     -0.355D+00-0.146D+01 0.522D+00 0.196D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=7.92D-06 MaxDP=8.52D-04 DE=-2.82D-06 OVMax= 2.46D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.37D-06    CP:  9.62D-01  1.07D+00  9.48D-01  7.02D-01  2.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.79D+00
                    CP:  3.00D+00  2.95D+00  1.81D+00  3.00D+00  3.00D+00
                    CP:  2.77D+00
 E= -2901.17498130334     Delta-E=       -0.000003088270 Rises=F Damp=F
 DIIS: error= 4.90D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.17498130334     IErMin=17 ErrMin= 4.90D-05
 ErrMax= 4.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 5.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-03 0.309D-02-0.664D-02-0.886D-02-0.251D-01-0.446D-01
 Coeff-Com:  0.116D+00 0.130D+00-0.170D+00-0.224D+00 0.139D+00 0.321D+00
 Coeff-Com:  0.224D-01-0.669D+00-0.606D+00 0.957D+00 0.107D+01
 Coeff:     -0.103D-03 0.309D-02-0.664D-02-0.886D-02-0.251D-01-0.446D-01
 Coeff:      0.116D+00 0.130D+00-0.170D+00-0.224D+00 0.139D+00 0.321D+00
 Coeff:      0.224D-01-0.669D+00-0.606D+00 0.957D+00 0.107D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=4.22D-06 MaxDP=3.45D-04 DE=-3.09D-06 OVMax= 1.48D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  9.62D-01  1.07D+00  9.48D-01  7.00D-01  2.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  3.00D+00  3.00D+00  1.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.91D+00
 E= -2901.17498223846     Delta-E=       -0.000000935124 Rises=F Damp=F
 DIIS: error= 1.76D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.17498223846     IErMin=18 ErrMin= 1.76D-05
 ErrMax= 1.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 2.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-04 0.410D-03 0.530D-03-0.337D-03-0.661D-03-0.248D-01
 Coeff-Com: -0.514D-02 0.215D-01 0.388D-01-0.621D-01-0.928D-01 0.115D+00
 Coeff-Com:  0.145D+00 0.240D+00-0.475D+00-0.347D+00 0.501D+00 0.945D+00
 Coeff:     -0.421D-04 0.410D-03 0.530D-03-0.337D-03-0.661D-03-0.248D-01
 Coeff:     -0.514D-02 0.215D-01 0.388D-01-0.621D-01-0.928D-01 0.115D+00
 Coeff:      0.145D+00 0.240D+00-0.475D+00-0.347D+00 0.501D+00 0.945D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.20D-06 MaxDP=1.98D-04 DE=-9.35D-07 OVMax= 7.28D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.05D-07    CP:  9.62D-01  1.07D+00  9.48D-01  6.99D-01  2.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  3.00D+00  3.00D+00  2.02D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.39D+00  1.43D+00
 E= -2901.17498242929     Delta-E=       -0.000000190822 Rises=F Damp=F
 DIIS: error= 6.32D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.17498242929     IErMin=19 ErrMin= 6.32D-06
 ErrMax= 6.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 6.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-04-0.682D-03 0.156D-02 0.191D-02 0.640D-02 0.737D-02
 Coeff-Com: -0.327D-01-0.277D-01 0.524D-01 0.374D-01-0.580D-01-0.483D-01
 Coeff-Com:  0.194D-01 0.253D+00 0.181D-01-0.365D+00-0.112D+00 0.344D+00
 Coeff-Com:  0.903D+00
 Coeff:      0.198D-04-0.682D-03 0.156D-02 0.191D-02 0.640D-02 0.737D-02
 Coeff:     -0.327D-01-0.277D-01 0.524D-01 0.374D-01-0.580D-01-0.483D-01
 Coeff:      0.194D-01 0.253D+00 0.181D-01-0.365D+00-0.112D+00 0.344D+00
 Coeff:      0.903D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=9.94D-07 MaxDP=1.13D-04 DE=-1.91D-07 OVMax= 3.01D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.85D-07    CP:  9.62D-01  1.07D+00  9.48D-01  6.99D-01  2.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  3.00D+00  3.00D+00  2.05D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.53D+00  1.61D+00  1.36D+00
 E= -2901.17498245214     Delta-E=       -0.000000022850 Rises=F Damp=F
 DIIS: error= 4.25D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17498245214     IErMin=20 ErrMin= 4.25D-06
 ErrMax= 4.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-09 BMatP= 1.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-05-0.924D-04 0.150D-03 0.269D-03 0.692D-03 0.346D-02
 Coeff-Com: -0.520D-02-0.297D-02 0.320D-02 0.913D-02 0.177D-03-0.141D-01
 Coeff-Com: -0.280D-01 0.526D-02 0.641D-01 0.402D-02-0.739D-01-0.623D-01
 Coeff-Com:  0.138D+00 0.958D+00
 Coeff:      0.410D-05-0.924D-04 0.150D-03 0.269D-03 0.692D-03 0.346D-02
 Coeff:     -0.520D-02-0.297D-02 0.320D-02 0.913D-02 0.177D-03-0.141D-01
 Coeff:     -0.280D-01 0.526D-02 0.641D-01 0.402D-02-0.739D-01-0.623D-01
 Coeff:      0.138D+00 0.958D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=1.40D-05 DE=-2.29D-08 OVMax= 5.13D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.17498245487     Delta-E=       -0.000000002733 Rises=F Damp=F
 DIIS: error= 3.45D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17498245487     IErMin=20 ErrMin= 3.45D-06
 ErrMax= 3.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-10 BMatP= 3.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.993D-04-0.309D-03-0.362D-03-0.101D-02-0.646D-03 0.566D-02
 Coeff-Com:  0.403D-02-0.995D-02-0.586D-02 0.117D-01 0.810D-02-0.626D-02
 Coeff-Com: -0.486D-01 0.513D-02 0.691D-01 0.109D-01-0.780D-01-0.167D+00
 Coeff-Com:  0.133D+00 0.107D+01
 Coeff:      0.993D-04-0.309D-03-0.362D-03-0.101D-02-0.646D-03 0.566D-02
 Coeff:      0.403D-02-0.995D-02-0.586D-02 0.117D-01 0.810D-02-0.626D-02
 Coeff:     -0.486D-01 0.513D-02 0.691D-01 0.109D-01-0.780D-01-0.167D+00
 Coeff:      0.133D+00 0.107D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.42D-05 DE=-2.73D-09 OVMax= 3.78D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  1.00D+00
 E= -2901.17498245675     Delta-E=       -0.000000001880 Rises=F Damp=F
 DIIS: error= 2.87D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17498245675     IErMin=20 ErrMin= 2.87D-06
 ErrMax= 2.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-10 BMatP= 9.79D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-04-0.957D-05-0.125D-04-0.140D-02 0.765D-03-0.265D-03
 Coeff-Com:  0.141D-02-0.352D-02-0.239D-02 0.724D-02 0.174D-01 0.567D-02
 Coeff-Com: -0.377D-01-0.150D-01 0.385D-01 0.456D-01-0.530D-01-0.513D+00
 Coeff-Com: -0.633D-01 0.157D+01
 Coeff:      0.160D-04-0.957D-05-0.125D-04-0.140D-02 0.765D-03-0.265D-03
 Coeff:      0.141D-02-0.352D-02-0.239D-02 0.724D-02 0.174D-01 0.567D-02
 Coeff:     -0.377D-01-0.150D-01 0.385D-01 0.456D-01-0.530D-01-0.513D+00
 Coeff:     -0.633D-01 0.157D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=8.70D-06 DE=-1.88D-09 OVMax= 4.19D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.87D-08    CP:  1.00D+00  1.58D+00
 E= -2901.17498245881     Delta-E=       -0.000000002057 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17498245881     IErMin=20 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-10 BMatP= 6.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-05 0.649D-04-0.500D-03-0.707D-03-0.611D-04 0.478D-02
 Coeff-Com:  0.121D-02-0.981D-02-0.498D-02 0.797D-02 0.383D-01-0.139D-01
 Coeff-Com: -0.527D-01 0.535D-02 0.808D-01 0.132D+00-0.275D+00-0.118D+01
 Coeff-Com:  0.440D+00 0.183D+01
 Coeff:     -0.193D-05 0.649D-04-0.500D-03-0.707D-03-0.611D-04 0.478D-02
 Coeff:      0.121D-02-0.981D-02-0.498D-02 0.797D-02 0.383D-01-0.139D-01
 Coeff:     -0.527D-01 0.535D-02 0.808D-01 0.132D+00-0.275D+00-0.118D+01
 Coeff:      0.440D+00 0.183D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.96D-07 MaxDP=1.44D-05 DE=-2.06D-09 OVMax= 6.90D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.00D+00  1.92D+00  3.00D+00
 E= -2901.17498246096     Delta-E=       -0.000000002153 Rises=F Damp=F
 DIIS: error= 9.14D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17498246096     IErMin=20 ErrMin= 9.14D-07
 ErrMax= 9.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 4.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.665D-04 0.562D-03-0.149D-03-0.648D-03-0.113D-03 0.323D-02
 Coeff-Com: -0.162D-02-0.557D-02 0.571D-03 0.686D-02 0.848D-02-0.120D-01
 Coeff-Com: -0.123D-01 0.169D-02 0.542D-01 0.173D+00-0.210D+00-0.714D+00
 Coeff-Com:  0.472D+00 0.124D+01
 Coeff:      0.665D-04 0.562D-03-0.149D-03-0.648D-03-0.113D-03 0.323D-02
 Coeff:     -0.162D-02-0.557D-02 0.571D-03 0.686D-02 0.848D-02-0.120D-01
 Coeff:     -0.123D-01 0.169D-02 0.542D-01 0.173D+00-0.210D+00-0.714D+00
 Coeff:      0.472D+00 0.124D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=1.06D-05 DE=-2.15D-09 OVMax= 4.35D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.68D-08    CP:  1.00D+00  2.47D+00  3.00D+00  9.86D-01
 E= -2901.17498246159     Delta-E=       -0.000000000631 Rises=F Damp=F
 DIIS: error= 2.24D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17498246159     IErMin=20 ErrMin= 2.24D-07
 ErrMax= 2.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 3.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.364D-03 0.978D-04-0.152D-03-0.119D-02 0.828D-03 0.171D-02
 Coeff-Com: -0.953D-03-0.162D-02-0.618D-02 0.617D-02 0.761D-02-0.560D-02
 Coeff-Com: -0.172D-01-0.943D-02 0.118D+00 0.166D+00-0.324D+00-0.209D+00
 Coeff-Com:  0.369D+00 0.905D+00
 Coeff:      0.364D-03 0.978D-04-0.152D-03-0.119D-02 0.828D-03 0.171D-02
 Coeff:     -0.953D-03-0.162D-02-0.618D-02 0.617D-02 0.761D-02-0.560D-02
 Coeff:     -0.172D-01-0.943D-02 0.118D+00 0.166D+00-0.324D+00-0.209D+00
 Coeff:      0.369D+00 0.905D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=3.16D-08 MaxDP=2.87D-06 DE=-6.31D-10 OVMax= 1.09D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.35D-08    CP:  1.00D+00  2.60D+00  3.00D+00  9.82D-01  1.27D+00
 E= -2901.17498246145     Delta-E=        0.000000000136 Rises=F Damp=F
 DIIS: error= 1.30D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.17498246159     IErMin=20 ErrMin= 1.30D-07
 ErrMax= 1.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-12 BMatP= 1.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-04 0.117D-03 0.299D-04-0.456D-03 0.359D-03 0.588D-03
 Coeff-Com: -0.117D-02-0.135D-02 0.176D-03 0.329D-02 0.670D-03-0.210D-02
 Coeff-Com: -0.832D-02-0.140D-01 0.344D-01 0.824D-01-0.808D-01-0.146D+00
 Coeff-Com:  0.520D-01 0.108D+01
 Coeff:     -0.190D-04 0.117D-03 0.299D-04-0.456D-03 0.359D-03 0.588D-03
 Coeff:     -0.117D-02-0.135D-02 0.176D-03 0.329D-02 0.670D-03-0.210D-02
 Coeff:     -0.832D-02-0.140D-01 0.344D-01 0.824D-01-0.808D-01-0.146D+00
 Coeff:      0.520D-01 0.108D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.45D-08 MaxDP=1.45D-06 DE= 1.36D-10 OVMax= 3.34D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  8.70D-09    CP:  1.00D+00  2.56D+00  3.00D+00  1.08D+00  1.30D+00
                    CP:  9.93D-01
 E= -2901.17498246161     Delta-E=       -0.000000000157 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17498246161     IErMin=20 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-12 BMatP= 9.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.842D-04 0.756D-04-0.109D-03-0.520D-04 0.296D-03 0.327D-03
 Coeff-Com:  0.547D-03-0.995D-03-0.106D-02 0.944D-03 0.226D-02-0.233D-03
 Coeff-Com: -0.196D-01-0.108D-01 0.584D-01 0.110D-01-0.762D-01-0.149D+00
 Coeff-Com:  0.102D+00 0.108D+01
 Coeff:     -0.842D-04 0.756D-04-0.109D-03-0.520D-04 0.296D-03 0.327D-03
 Coeff:      0.547D-03-0.995D-03-0.106D-02 0.944D-03 0.226D-02-0.233D-03
 Coeff:     -0.196D-01-0.108D-01 0.584D-01 0.110D-01-0.762D-01-0.149D+00
 Coeff:      0.102D+00 0.108D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=6.16D-09 MaxDP=5.91D-07 DE=-1.57D-10 OVMax= 1.27D-06

 Error on total polarization charges =  0.01183
 SCF Done:  E(UBHandHLYP) =  -2901.17498246     A.U. after   27 cycles
            NFock= 27  Conv=0.62D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.897243657503D+03 PE=-1.077344108947D+04 EE= 3.016226125417D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Mar  4 18:17:18 2021, MaxMem=   805306368 cpu:      7624.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 Leave Link  701 at Thu Mar  4 18:17:26 2021, MaxMem=   805306368 cpu:        32.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 18:17:26 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 18:19:44 2021, MaxMem=   805306368 cpu:       551.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 7.09683757D+00-5.68415497D+00 2.45171091D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000166267    0.003769013   -0.001327593
      2        6           0.003912341   -0.007412140    0.001072495
      3        1           0.000637961    0.002410589   -0.002121992
      4        1          -0.000422267   -0.002310253   -0.001586249
      5        1          -0.000209307    0.000955121    0.001636092
      6        1           0.000575368    0.000787695    0.002761341
      7        6          -0.001704212   -0.002121566   -0.001441872
      8        6           0.002296664    0.010942115   -0.008776369
      9        1          -0.000373162   -0.000104927   -0.000039905
     10        1          -0.000347297   -0.001529307    0.000667274
     11        1          -0.000361978    0.000057418   -0.000131681
     12        6           0.020512608    0.004299437    0.035601831
     13        7          -0.019696233    0.017144091   -0.000329884
     14        1           0.000776919   -0.003555289    0.000660249
     15        8          -0.013432940   -0.007592774   -0.011478455
     16        1          -0.000384993    0.001614107   -0.001613940
     17        8           0.066762896   -0.024026939   -0.016569896
     18       29          -0.045286215    0.006347088    0.000794995
     19       17          -0.003893430   -0.006113900    0.000819918
     20        8          -0.007771743    0.008116041    0.015992242
     21        8          -0.010982230    0.006421365   -0.007587585
     22        1           0.001199086   -0.004047528   -0.001757712
     23        1           0.001190244    0.000062020   -0.000083711
     24        1          -0.001146468   -0.000563531   -0.000466158
     25        1           0.005753528   -0.001008450    0.000670602
     26        1           0.001311523   -0.003286431   -0.000982218
     27        1           0.003653879   -0.001282756   -0.003454732
     28        7          -0.006705901   -0.005861411    0.000360203
     29        6           0.005974629    0.010820276    0.010508836
     30        8          -0.001061891   -0.003398436   -0.013866224
     31        8           0.001556373   -0.000312640    0.008449243
     32        1          -0.004530157   -0.000734638   -0.004724423
     33        1           0.004176968    0.000726313    0.000800582
     34        1          -0.000559785   -0.001366144   -0.003222930
     35        1          -0.001587045    0.002156373    0.000767628
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.066762896 RMS     0.010676740
 Leave Link  716 at Thu Mar  4 18:19:44 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.134158173 RMS     0.023173238
 Search for a local minimum.
 Step number  18 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23173D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17
 ITU=  0  0  0  0  0  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.98299.
 Iteration  1 RMS(Cart)=  0.17247439 RMS(Int)=  0.00826265
 Iteration  2 RMS(Cart)=  0.01889880 RMS(Int)=  0.00009437
 Iteration  3 RMS(Cart)=  0.00018841 RMS(Int)=  0.00001791
 Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.00001791
 ITry= 1 IFail=0 DXMaxC= 7.39D-01 DCOld= 1.00D+10 DXMaxT= 1.77D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85523   0.00461   0.01704   0.00000   0.01704   2.87227
    R2        2.05123  -0.00171  -0.00444   0.00000  -0.00444   2.04679
    R3        2.04175   0.00165   0.00426   0.00000   0.00426   2.04601
    R4        2.04559   0.00111   0.00260   0.00000   0.00260   2.04818
    R5        2.05542  -0.00160  -0.00552   0.00000  -0.00552   2.04990
    R6        2.82787  -0.00178  -0.01208   0.00000  -0.01208   2.81579
    R7        2.87366  -0.00063  -0.01032   0.00000  -0.01032   2.86334
    R8        2.88766  -0.00385  -0.00950   0.00000  -0.00950   2.87816
    R9        2.05004   0.00000   0.00030   0.00000   0.00030   2.05034
   R10        2.05071  -0.00024  -0.00049   0.00000  -0.00049   2.05022
   R11        2.04667   0.00022   0.00040   0.00000   0.00040   2.04707
   R12        2.82561   0.05140   0.04543   0.00000   0.04543   2.87104
   R13        2.74846   0.06586   0.03049   0.00000   0.03049   2.77895
   R14        2.05323   0.00016   0.00042   0.00000   0.00042   2.05365
   R15        2.49253  -0.01506  -0.01306   0.00000  -0.01306   2.47947
   R16        2.27198  -0.02106   0.00081   0.00000   0.00081   2.27279
   R17        3.86979   0.01271  -0.01613   0.00000  -0.01613   3.85366
   R18        1.91059   0.00003  -0.00024   0.00000  -0.00024   1.91035
   R19        1.90732   0.00008  -0.00079   0.00000  -0.00079   1.90652
   R20        1.80605   0.00085   0.00036   0.00000   0.00036   1.80641
   R21        4.24840   0.00691   0.02434   0.00000   0.02434   4.27274
   R22        3.93057   0.01143   0.00156   0.00000   0.00156   3.93213
   R23        3.93869   0.00945  -0.00165   0.00000  -0.00165   3.93704
   R24        1.80335   0.00240   0.00375   0.00000   0.00375   1.80710
   R25        1.81524  -0.00480  -0.00861   0.00000  -0.00861   1.80663
   R26        1.79691   0.00455   0.00890   0.00000   0.00890   1.80581
   R27        1.82222  -0.00749  -0.00843   0.00000  -0.00843   1.81379
   R28        3.80144  -0.00190  -0.00351   0.00000  -0.00351   3.79793
   R29        1.92496  -0.00350  -0.00689   0.00000  -0.00689   1.91807
   R30        1.92339  -0.00253  -0.00425   0.00000  -0.00425   1.91914
   R31        1.92238  -0.00232  -0.00307   0.00000  -0.00307   1.91931
   R32        2.27525  -0.00981  -0.01308   0.00000  -0.01308   2.26217
   R33        2.48725  -0.00486  -0.00196   0.00000  -0.00196   2.48529
   R34        1.80032   0.00638   0.00940   0.00000   0.00940   1.80973
    A1        1.88614   0.00419   0.02622   0.00000   0.02622   1.91236
    A2        1.94846  -0.00325  -0.02163   0.00000  -0.02163   1.92683
    A3        1.94792   0.00001  -0.00115   0.00000  -0.00115   1.94677
    A4        1.88347  -0.00097  -0.01162   0.00000  -0.01162   1.87185
    A5        1.91848  -0.00194  -0.01039   0.00000  -0.01038   1.90810
    A6        1.87845   0.00184   0.01784   0.00000   0.01784   1.89628
    A7        1.91504   0.00230   0.01233   0.00000   0.01234   1.92738
    A8        1.91145   0.00249   0.01823   0.00000   0.01822   1.92967
    A9        2.05257  -0.00839  -0.05824   0.00000  -0.05824   1.99433
   A10        1.86510  -0.00347  -0.00905   0.00000  -0.00905   1.85605
   A11        1.87462   0.00184   0.00856   0.00000   0.00857   1.88318
   A12        1.83542   0.00549   0.03158   0.00000   0.03158   1.86700
   A13        1.94553   0.00005  -0.00177   0.00000  -0.00177   1.94377
   A14        1.96362  -0.00229  -0.00810   0.00000  -0.00810   1.95553
   A15        1.89896   0.00023   0.00588   0.00000   0.00588   1.90483
   A16        1.89323   0.00104   0.00378   0.00000   0.00378   1.89701
   A17        1.89746   0.00001  -0.00024   0.00000  -0.00024   1.89722
   A18        1.86224   0.00107   0.00071   0.00000   0.00071   1.86296
   A19        2.03499  -0.07127  -0.04397   0.00000  -0.04397   1.99101
   A20        1.99770  -0.06185  -0.03250   0.00000  -0.03251   1.96519
   A21        1.89238   0.03248   0.01780   0.00000   0.01781   1.91019
   A22        1.79927   0.13276   0.08145   0.00000   0.08146   1.88072
   A23        1.85081  -0.01084  -0.01536   0.00000  -0.01535   1.83546
   A24        1.87772  -0.01545  -0.00429   0.00000  -0.00429   1.87343
   A25        2.07185  -0.03442  -0.00621   0.00000  -0.00611   2.06574
   A26        2.06360   0.09548   0.06636   0.00000   0.06646   2.13007
   A27        2.12313  -0.05697  -0.03637   0.00000  -0.03626   2.08687
   A28        1.94034   0.13416   0.05320   0.00000   0.05320   1.99354
   A29        1.93317  -0.03232  -0.01895   0.00000  -0.01894   1.91423
   A30        1.90870  -0.04218  -0.00143   0.00000  -0.00144   1.90726
   A31        1.82338  -0.02549   0.00767   0.00000   0.00767   1.83106
   A32        2.01190  -0.05850  -0.05053   0.00000  -0.05053   1.96138
   A33        1.84185   0.01753   0.00729   0.00000   0.00729   1.84913
   A34        1.97692  -0.00242  -0.00138   0.00000  -0.00138   1.97554
   A35        1.56653  -0.00129  -0.02031   0.00000  -0.02030   1.54623
   A36        1.51774   0.00016   0.00047   0.00000   0.00047   1.51821
   A37        1.58074   0.00124   0.00952   0.00000   0.00952   1.59026
   A38        1.62466   0.00009   0.01242   0.00000   0.01242   1.63709
   A39        1.95648  -0.00227  -0.01447   0.00000  -0.01447   1.94202
   A40        2.11245   0.00010  -0.02544   0.00000  -0.02544   2.08701
   A41        1.82892   0.00239   0.03301   0.00000   0.03301   1.86193
   A42        1.99233   0.00027  -0.00435   0.00000  -0.00435   1.98798
   A43        1.99086  -0.00672  -0.01308   0.00000  -0.01308   1.97777
   A44        1.86079   0.00361   0.00335   0.00000   0.00335   1.86414
   A45        2.58500  -0.01206   0.00522   0.00000   0.00522   2.59022
   A46        1.90956   0.00379   0.02328   0.00000   0.02328   1.93284
   A47        1.97675  -0.00452  -0.02250   0.00000  -0.02250   1.95425
   A48        1.93398   0.00220   0.01385   0.00000   0.01385   1.94782
   A49        1.88532  -0.00002  -0.00732   0.00000  -0.00732   1.87800
   A50        1.88899  -0.00201  -0.00643   0.00000  -0.00642   1.88256
   A51        1.86653   0.00046  -0.00178   0.00000  -0.00178   1.86475
   A52        2.07939   0.01384   0.04923   0.00000   0.04924   2.12862
   A53        2.08428  -0.00455  -0.03226   0.00000  -0.03226   2.05203
   A54        2.11933  -0.00927  -0.01690   0.00000  -0.01690   2.10243
   A55        2.01791  -0.00861  -0.01981   0.00000  -0.01978   1.99813
   A56        2.24268   0.00267   0.01984   0.00000   0.01987   2.26255
   A57        1.98911   0.00600   0.02177   0.00000   0.02180   2.01091
   A58        3.14240   0.00025   0.01289   0.00000   0.01289   3.15530
   A59        3.20541   0.00133   0.02194   0.00000   0.02194   3.22735
   A60        3.05267   0.00399   0.00977   0.00000   0.00977   3.06244
   A61        3.07116  -0.00569  -0.03439   0.00000  -0.03439   3.03677
    D1        1.03026  -0.00015   0.00956   0.00000   0.00956   1.03982
    D2       -1.01181   0.00126   0.00232   0.00000   0.00233  -1.00948
    D3       -3.10444  -0.00211  -0.01227   0.00000  -0.01227  -3.11671
    D4       -1.03836   0.00031   0.02039   0.00000   0.02039  -1.01797
    D5       -3.08042   0.00172   0.01315   0.00000   0.01315  -3.06727
    D6        1.11013  -0.00165  -0.00144   0.00000  -0.00144   1.10869
    D7       -3.14147   0.00020   0.01334   0.00000   0.01334  -3.12813
    D8        1.09965   0.00162   0.00611   0.00000   0.00611   1.10576
    D9       -0.99299  -0.00176  -0.00848   0.00000  -0.00848  -1.00147
   D10        1.10906   0.00179   0.03433   0.00000   0.03434   1.14340
   D11       -0.99514   0.00212   0.04244   0.00000   0.04245  -0.95270
   D12       -3.09267   0.00306   0.05046   0.00000   0.05046  -3.04221
   D13       -0.96420  -0.00031   0.01490   0.00000   0.01490  -0.94929
   D14       -3.06840   0.00002   0.02301   0.00000   0.02301  -3.04539
   D15        1.11726   0.00096   0.03103   0.00000   0.03102   1.14828
   D16       -2.95308  -0.00338  -0.00525   0.00000  -0.00525  -2.95833
   D17        1.22590  -0.00305   0.00286   0.00000   0.00286   1.22876
   D18       -0.87163  -0.00210   0.01088   0.00000   0.01087  -0.86076
   D19        2.05530   0.00216   0.05338   0.00000   0.05338   2.10868
   D20       -1.06599   0.00096   0.01771   0.00000   0.01772  -1.04827
   D21       -2.05903   0.00065   0.03526   0.00000   0.03525  -2.02377
   D22        1.10287  -0.00056  -0.00041   0.00000  -0.00041   1.10246
   D23       -0.07681   0.00004   0.04381   0.00000   0.04380  -0.03301
   D24        3.08509  -0.00117   0.00814   0.00000   0.00814   3.09323
   D25        0.98735   0.03660   0.02661   0.00000   0.02660   1.01396
   D26       -1.11399  -0.03667  -0.02258   0.00000  -0.02258  -1.13657
   D27        3.07319  -0.00018  -0.00864   0.00000  -0.00864   3.06455
   D28       -1.14388   0.03687   0.02881   0.00000   0.02880  -1.11507
   D29        3.03796  -0.03639  -0.02038   0.00000  -0.02038   3.01758
   D30        0.94196   0.00009  -0.00644   0.00000  -0.00644   0.93552
   D31        3.07963   0.03679   0.02904   0.00000   0.02904   3.10866
   D32        0.97828  -0.03648  -0.02015   0.00000  -0.02014   0.95814
   D33       -1.11772   0.00001  -0.00621   0.00000  -0.00621  -1.12393
   D34        0.85038  -0.00127  -0.09877   0.00000  -0.09875   0.75163
   D35       -2.52368   0.00996   0.09932   0.00000   0.09928  -2.42440
   D36        3.05450  -0.02309  -0.10722   0.00000  -0.10718   2.94732
   D37       -0.31956  -0.01186   0.09087   0.00000   0.09085  -0.22871
   D38       -1.25766   0.01028  -0.08386   0.00000  -0.08383  -1.34149
   D39        1.65146   0.02152   0.11423   0.00000   0.11421   1.76567
   D40        2.73441   0.01609   0.03142   0.00000   0.03142   2.76583
   D41        0.71528  -0.01416   0.00114   0.00000   0.00114   0.71642
   D42       -1.30746   0.00811   0.00393   0.00000   0.00393  -1.30353
   D43        0.50663   0.04665   0.04832   0.00000   0.04831   0.55494
   D44       -1.51250   0.01640   0.01804   0.00000   0.01803  -1.49447
   D45        2.74795   0.03867   0.02083   0.00000   0.02082   2.76877
   D46       -1.44463   0.00690   0.03060   0.00000   0.03060  -1.41403
   D47        2.81943  -0.02335   0.00032   0.00000   0.00032   2.81975
   D48        0.79669  -0.00108   0.00311   0.00000   0.00311   0.79980
   D49       -0.12036   0.01503   0.07995   0.00000   0.08003  -0.04033
   D50       -3.02121  -0.01782  -0.12707   0.00000  -0.12715   3.13482
   D51        1.08260   0.00144   0.02458   0.00000   0.02459   1.10719
   D52       -2.13481  -0.00412  -0.01088   0.00000  -0.01088  -2.14569
   D53       -3.11473   0.01711   0.03532   0.00000   0.03532  -3.07941
   D54       -0.04896   0.01156  -0.00015   0.00000  -0.00015  -0.04911
   D55       -1.10205  -0.00775   0.02373   0.00000   0.02372  -1.07833
   D56        1.96372  -0.01330  -0.01174   0.00000  -0.01174   1.95198
   D57       -2.90562  -0.00177   0.00806   0.00000   0.00806  -2.89757
   D58        1.20534  -0.00310  -0.00323   0.00000  -0.00323   1.20210
   D59        0.14735   0.00221   0.01663   0.00000   0.01663   0.16398
   D60       -2.02488   0.00088   0.00534   0.00000   0.00534  -2.01954
   D61       -0.51542   0.00099   0.01498   0.00000   0.01498  -0.50044
   D62        1.64054  -0.00019   0.00610   0.00000   0.00611   1.64665
   D63       -2.68213   0.00111   0.00885   0.00000   0.00885  -2.67327
   D64       -0.52617  -0.00007  -0.00002   0.00000  -0.00002  -0.52619
   D65        2.39725   0.00287   0.00962   0.00000   0.00962   2.40686
   D66       -1.74054   0.00251   0.00006   0.00000   0.00006  -1.74048
   D67       -0.65542  -0.00112  -0.00016   0.00000  -0.00015  -0.65557
   D68        1.48997  -0.00148  -0.00971   0.00000  -0.00971   1.48026
   D69        0.14942   0.00316   0.04252   0.00000   0.04252   0.19194
   D70        2.36488   0.00158   0.03030   0.00000   0.03030   2.39518
   D71       -0.16106   0.00248   0.07486   0.00000   0.07485  -0.08621
   D72       -3.00825   0.00154  -0.04660   0.00000  -0.04660  -3.05485
   D73       -2.91997   0.00025  -0.08905   0.00000  -0.08905  -3.00901
   D74       -0.02954   0.00091   0.01509   0.00000   0.01509  -0.01445
   D75        0.24241  -0.00126  -0.12494   0.00000  -0.12495   0.11746
   D76        3.13284  -0.00060  -0.02080   0.00000  -0.02081   3.11203
         Item               Value     Threshold  Converged?
 Maximum Force            0.134158     0.000450     NO 
 RMS     Force            0.023173     0.000300     NO 
 Maximum Displacement     0.739335     0.001800     NO 
 RMS     Displacement     0.184701     0.001200     NO 
 Predicted change in Energy=-6.701125D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 18:19:44 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.845310    1.631615   -0.369074
      2          6           0       -4.109186    0.421094    0.181356
      3          1           0       -5.821444    1.704397    0.094603
      4          1           0       -5.003298    1.524784   -1.434848
      5          1           0       -4.294185    2.547643   -0.190502
      6          1           0       -4.669343   -0.486017   -0.018841
      7          6           0        3.128223    2.861041   -0.275541
      8          6           0        2.521504    1.593494    0.311753
      9          1           0        3.259858    2.775651   -1.349130
     10          1           0        4.086115    3.100208    0.174258
     11          1           0        2.470343    3.697155   -0.071660
     12          6           0        3.335516    0.337717    0.049739
     13          7           0        1.152512    1.348413   -0.166090
     14          1           0        2.475840    1.682029    1.393923
     15          8           0        4.638593    0.399054    0.190375
     16          1           0        4.951764    1.272654    0.419518
     17          8           0        2.818984   -0.707525   -0.245510
     18         29           0        0.544899   -0.591562   -0.005083
     19         17           0        0.046233   -2.789686    0.173413
     20          8           0        0.727479   -0.423560    2.060866
     21          8           0        0.191406   -0.536075   -2.057516
     22          1           0        0.474907   -1.322399   -2.520640
     23          1           0        1.093844    1.558316   -1.153228
     24          1           0        0.520527    1.988090    0.291365
     25          1           0       -0.732275   -0.400531   -2.280425
     26          1           0        0.706848   -1.281923    2.481874
     27          1           0        0.119832    0.133977    2.544504
     28          7           0       -3.980312    0.515976    1.662789
     29          6           0       -2.711202    0.237099   -0.373322
     30          8           0       -1.745545    0.223367    0.334024
     31          8           0       -2.588451    0.072889   -1.672405
     32          1           0       -3.410893    0.071755   -2.163031
     33          1           0       -4.891777    0.467599    2.106769
     34          1           0       -3.544022    1.386504    1.951241
     35          1           0       -3.410864   -0.236900    2.037568
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519938   0.000000
     3  H    1.083112   2.141546   0.000000
     4  H    1.082703   2.151669   1.743802   0.000000
     5  H    1.083851   2.166729   1.767729   1.759965   0.000000
     6  H    2.153600   1.084761   2.477523   2.481919   3.061585
     7  C    8.068300   7.651286   9.031687   8.321731   7.429508
     8  C    7.398305   6.734803   8.346510   7.725152   6.900455
     9  H    8.243972   7.886009   9.257538   8.357737   7.645782
    10  H    9.067652   8.622103  10.005716   9.364219   8.406414
    11  H    7.607475   7.354372   8.529505   7.901442   6.862532
    12  C    8.293098   7.446332   9.258495   8.552715   7.946938
    13  N    6.007934   5.354074   6.987900   6.287674   5.577209
    14  H    7.530599   6.813431   8.398431   7.997760   7.006635
    15  O    9.580010   8.747811  10.541606   9.842493   9.195435
    16  H    9.835313   9.103993  10.786750  10.129437   9.353358
    17  O    8.014253   7.032464   8.977196   8.221060   7.822808
    18  Cu   5.842033   4.766628   6.768433   6.107834   5.771111
    19  Cl   6.615844   5.251351   7.391389   6.833661   6.889031
    20  O    6.417501   5.257312   7.161200   6.989840   6.254104
    21  O    5.737440   4.942045   6.767990   5.623148   5.754614
    22  H    6.454466   5.599505   7.459559   6.268662   6.568942
    23  H    5.991144   5.490529   7.028487   6.103734   5.562056
    24  H    5.418068   4.888949   6.351361   5.805782   4.871011
    25  H    4.969903   4.258986   5.997593   4.760617   5.074122
    26  H    6.887893   5.602396   7.565433   7.471552   6.842332
    27  H    5.948486   4.852988   6.615662   6.634458   5.726219
    28  N    2.474134   1.490052   2.694684   3.414608   2.767829
    29  C    2.549335   1.515217   3.470666   2.835255   2.806755
    30  O    3.476500   2.376805   4.343239   3.928810   3.488976
    31  O    3.036726   2.422872   4.029439   2.827705   3.351114
    32  H    2.776507   2.470992   3.684181   2.275367   3.286502
    33  H    2.736218   2.078900   2.538260   3.697719   3.156129
    34  H    2.671571   2.093781   2.955471   3.689743   2.549128
    35  H    3.367627   2.089529   3.654400   4.206786   3.673994
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.489448   0.000000
     8  C    7.492792   1.523056   0.000000
     9  H    8.676427   1.084994   2.168225   0.000000
    10  H    9.463421   1.084932   2.176488   1.763164   0.000000
    11  H    8.275073   1.083264   2.138928   1.761940   1.739983
    12  C    8.047422   2.552634   1.519290   2.811776   2.865356
    13  N    6.105802   2.490674   1.470557   2.806689   3.433751
    14  H    7.599340   2.145410   1.086745   3.055329   2.468157
    15  O    9.352261   2.925692   2.433821   3.149476   2.757123
    16  H    9.790342   2.516223   2.453715   2.872222   2.037021
    17  O    7.495031   3.582066   2.386153   3.680335   4.034930
    18  Cu   5.215328   4.320552   2.963413   4.529414   5.118743
    19  Cl   5.251715   6.452204   5.035709   6.604431   7.142233
    20  O    5.784010   4.691585   3.216586   5.317515   5.220791
    21  O    5.271203   4.831224   3.946879   4.569983   5.776861
    22  H    5.781162   5.438908   4.551202   5.091405   6.313696
    23  H    6.219361   2.570238   2.045879   2.492369   3.618471
    24  H    5.757793   2.807758   2.039615   3.288680   3.736835
    25  H    4.541209   5.436990   4.613307   5.185805   6.441857
    26  H    5.982514   5.534487   4.033661   6.136642   5.995633
    27  H    5.467296   4.943677   3.589344   5.656730   5.490718
    28  N    2.075243   7.732252   6.727551   8.160751   8.600071
    29  C    2.117279   6.402617   5.448884   6.561250   7.395995
    30  O    3.029246   5.575169   4.481679   5.865256   6.504613
    31  O    2.716019   6.511942   5.688652   6.450749   7.558085
    32  H    2.548010   7.355459   6.605572   7.243785   8.416625
    33  H    2.340315   8.701974   7.710152   9.149836   9.553416
    34  H    2.941752   7.186909   6.286602   7.688625   8.019565
    35  H    2.423767   7.596537   6.443738   8.064969   8.415040
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471179   0.000000
    13  N    2.694844   2.415283   0.000000
    14  H    2.491726   2.086396   2.072712   0.000000
    15  O    3.955685   1.312079   3.630579   2.787841   0.000000
    16  H    3.503842   1.903445   3.844866   2.692073   0.955909
    17  O    4.421876   1.202709   2.647701   2.918127   2.173819
    18  Cu   4.701580   2.941786   2.039269   3.294687   4.216379
    19  Cl   6.929320   4.540410   4.296857   5.233438   5.590896
    20  O    4.956363   3.380241   2.877477   2.816928   4.412736
    21  O    5.201674   3.884516   2.837695   4.695855   5.070005
    22  H    5.930868   4.188785   3.624402   5.324859   5.258258
    23  H    2.763905   2.821717   1.010912   2.900551   3.964140
    24  H    2.618105   3.272045   1.008889   2.265514   4.415167
    25  H    5.650348   4.745693   3.328910   5.303762   5.965770
    26  H    5.866999   3.930446   3.758856   3.619114   4.851316
    27  H    5.006541   4.075044   3.144614   3.044844   5.102096
    28  N    7.398592   7.493666   5.512135   6.566114   8.744552
    29  C    6.237899   6.062334   4.025698   5.667131   7.373158
    30  O    5.477727   5.090292   3.148742   4.590335   6.388170
    31  O    6.425658   6.174893   4.229746   6.135042   7.470375
    32  H    7.218469   7.105007   5.142207   7.063889   8.392846
    33  H    8.329249   8.481543   6.517296   7.500984   9.721378
    34  H    6.753060   7.214132   5.151890   6.052823   8.427982
    35  H    7.383375   7.056577   5.309777   6.224938   8.283134
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985318   0.000000
    18  Cu   4.803753   2.289698   0.000000
    19  Cl   6.373964   3.492713   2.261035   0.000000
    20  O    4.838982   3.126404   2.080794   3.102439   0.000000
    21  O    5.662880   3.196393   2.083391   3.174411   4.154649
    22  H    5.951562   3.324001   2.620506   3.097518   4.675671
    23  H    4.175965   2.988996   2.498310   4.665039   3.793739
    24  H    4.490449   3.582943   2.596743   4.802709   2.998335
    25  H    6.511340   4.104457   2.616266   3.512188   4.580199
    26  H    5.366423   3.497096   2.586075   2.835270   0.956275
    27  H    5.399974   3.972119   2.684675   3.765009   0.956027
    28  N    9.049876   7.167216   4.948330   5.418367   4.817103
    29  C    7.773160   5.611739   3.380010   4.130835   4.264536
    30  O    6.779548   4.694396   2.454636   3.509239   3.084857
    31  O    7.916466   5.646719   3.611003   4.306152   5.017885
    32  H    8.834351   6.564719   4.554670   5.059500   5.934034
    33  H   10.019492   8.146777   5.927831   6.223480   5.689666
    34  H    8.633511   7.049718   4.945626   5.787155   4.640481
    35  H    8.650456   6.651687   4.466124   4.684368   4.142616
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955596   0.000000
    23  H    2.453284   3.248295   0.000000
    24  H    3.463664   4.343822   1.612528   0.000000
    25  H    0.959816   1.537801   2.905575   3.726812   0.000000
    26  H    4.629043   5.008052   4.629330   3.940308   5.052467
    27  H    4.651094   5.282309   4.080522   2.945322   4.928663
    28  N    5.687768   6.381980   5.896056   4.930058   5.190247
    29  C    3.443753   4.146601   4.102711   3.735217   2.821306
    30  O    3.169857   3.933053   3.472195   2.872481   2.872509
    31  O    2.871716   3.471382   4.004414   4.146098   2.009778
    32  H    3.654743   4.143790   4.849971   5.015223   2.722468
    33  H    6.647358   7.308782   6.902528   5.907674   6.107583
    34  H    5.806880   6.594517   5.583640   4.431438   5.385760
    35  H    5.462194   6.087264   5.804857   4.843102   5.083963
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534042   0.000000
    28  N    5.086532   4.211237   0.000000
    29  C    4.705597   4.066828   2.415401   0.000000
    30  O    3.590737   2.893759   2.616375   1.197088   0.000000
    31  O    5.472892   5.012070   3.641033   1.315161   2.181488
    32  H    6.353218   5.884791   3.893388   1.928721   3.005271
    33  H    5.877596   5.041739   1.015001   3.310421   3.619536
    34  H    5.046977   3.917219   1.015565   2.723658   2.683802
    35  H    4.271421   3.586133   1.015654   2.554719   2.426354
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957667   0.000000
    33  H    4.443338   4.536617   0.000000
    34  H    3.971083   4.321286   1.638603   0.000000
    35  H    3.812640   4.211923   1.641405   1.631143   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.29D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.811585   -1.676336   -0.319230
      2          6           0        4.088964   -0.438055    0.185440
      3          1           0        5.787168   -1.742210    0.146637
      4          1           0        4.970046   -1.611387   -1.388303
      5          1           0        4.250686   -2.578968   -0.106201
      6          1           0        4.658785    0.454755   -0.048865
      7          6           0       -3.174734   -2.814817   -0.177714
      8          6           0       -2.553950   -1.532733    0.361346
      9          1           0       -3.306117   -2.768447   -1.253726
     10          1           0       -4.134874   -3.026494    0.280980
     11          1           0       -2.525818   -3.649758    0.057327
     12          6           0       -3.354480   -0.278944    0.052462
     13          7           0       -1.182688   -1.320661   -0.125688
     14          1           0       -2.508562   -1.580992    1.446070
     15          8           0       -4.658056   -0.320811    0.195599
     16          1           0       -4.980525   -1.181727    0.457514
     17          8           0       -2.826846    0.748789   -0.282015
     18         29           0       -0.553998    0.617292   -0.037909
     19         17           0       -0.031442    2.815036    0.057660
     20          8           0       -0.737078    0.529105    2.032939
     21          8           0       -0.202427    0.480815   -2.086882
     22          1           0       -0.477689    1.252192   -2.579194
     23          1           0       -1.126922   -1.568169   -1.104244
     24          1           0       -0.557378   -1.949497    0.355364
     25          1           0        0.719590    0.326972   -2.304743
     26          1           0       -0.706885    1.402422    2.421355
     27          1           0       -0.135198   -0.016404    2.537070
     28          7           0        3.960008   -0.475746    1.669423
     29          6           0        2.692703   -0.259902   -0.375451
     30          8           0        1.727700   -0.209100    0.331096
     31          8           0        2.570915   -0.143348   -1.679763
     32          1           0        3.393010   -0.169589   -2.170271
     33          1           0        4.872225   -0.420592    2.111063
     34          1           0        3.514499   -1.330025    1.990516
     35          1           0        3.398985    0.296827    2.015744
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5982908      0.2196760      0.1952341
 Leave Link  202 at Thu Mar  4 18:19:44 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.6495244897 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2631
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.37D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     157
 GePol: Fraction of low-weight points (<1% of avg)   =       5.97%
 GePol: Cavity surface area                          =    349.130 Ang**2
 GePol: Cavity volume                                =    366.127 Ang**3
 Leave Link  301 at Thu Mar  4 18:19:44 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.93D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 18:19:45 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 18:19:45 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000566    0.000010    0.000082 Ang=   0.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999183   -0.040037   -0.000690   -0.005554 Ang=  -4.63 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.70D-02
 Max alpha theta=  7.126 degrees.
 Max  beta theta= 15.076 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Mar  4 18:19:47 2021, MaxMem=   805306368 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20766483.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2612.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.19D-15 for   2295   2231.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.55D-15 for   2612.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.44D-12 for   1443   1430.
 E= -2901.20010531819    
 DIIS: error= 4.95D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20010531819     IErMin= 1 ErrMin= 4.95D-05
 ErrMax= 4.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.18D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   103.100 Goal=   None    Shift=    0.000
 Gap=   102.494 Goal=   None    Shift=    0.000
 RMSDP=1.86D-05 MaxDP=2.84D-03              OVMax= 4.29D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.74D-05    CP:  1.00D+00
 E= -2901.20010699229     Delta-E=       -0.000001674101 Rises=F Damp=F
 DIIS: error= 4.11D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20010699229     IErMin= 2 ErrMin= 4.11D-05
 ErrMax= 4.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-06 BMatP= 1.18D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D+00 0.673D+00
 Coeff:      0.327D+00 0.673D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.00D-06 MaxDP=7.34D-04 DE=-1.67D-06 OVMax= 3.63D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.85D-06    CP:  1.00D+00  9.47D-01
 E= -2901.20010750362     Delta-E=       -0.000000511328 Rises=F Damp=F
 DIIS: error= 2.59D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20010750362     IErMin= 3 ErrMin= 2.59D-05
 ErrMax= 2.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 4.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-01 0.372D+00 0.640D+00
 Coeff:     -0.122D-01 0.372D+00 0.640D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.77D-06 MaxDP=3.77D-04 DE=-5.11D-07 OVMax= 1.46D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.90D-07    CP:  1.00D+00  1.01D+00  7.24D-01
 E= -2901.20010777931     Delta-E=       -0.000000275689 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20010777931     IErMin= 4 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-08 BMatP= 1.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-01 0.141D+00 0.261D+00 0.611D+00
 Coeff:     -0.128D-01 0.141D+00 0.261D+00 0.611D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.51D-07 MaxDP=2.01D-05 DE=-2.76D-07 OVMax= 4.64D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.22D-07    CP:  1.00D+00  1.01D+00  7.34D-01  1.14D+00
 E= -2901.20010779799     Delta-E=       -0.000000018681 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20010779799     IErMin= 5 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 4.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-02-0.188D-01-0.338D-01 0.204D+00 0.850D+00
 Coeff:     -0.102D-02-0.188D-01-0.338D-01 0.204D+00 0.850D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.61D-07 MaxDP=3.19D-05 DE=-1.87D-08 OVMax= 6.27D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.79D-07    CP:  1.00D+00  1.01D+00  7.42D-01  1.35D+00  1.53D+00
 E= -2901.20010781889     Delta-E=       -0.000000020903 Rises=F Damp=F
 DIIS: error= 9.74D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20010781889     IErMin= 6 ErrMin= 9.74D-06
 ErrMax= 9.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 1.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.341D-02-0.387D-01-0.749D-01-0.127D+00 0.306D+00 0.931D+00
 Coeff:      0.341D-02-0.387D-01-0.749D-01-0.127D+00 0.306D+00 0.931D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.65D-07 MaxDP=3.52D-05 DE=-2.09D-08 OVMax= 6.95D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.00D+00  1.01D+00  7.48D-01  1.54D+00  2.11D+00
                    CP:  1.70D+00
 E= -2901.20010784064     Delta-E=       -0.000000021743 Rises=F Damp=F
 DIIS: error= 8.85D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20010784064     IErMin= 7 ErrMin= 8.85D-06
 ErrMax= 8.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-09 BMatP= 1.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.482D-02-0.119D-01-0.259D-01-0.364D+00-0.797D+00 0.652D+00
 Coeff-Com:  0.154D+01
 Coeff:      0.482D-02-0.119D-01-0.259D-01-0.364D+00-0.797D+00 0.652D+00
 Coeff:      0.154D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.23D-07 MaxDP=8.85D-05 DE=-2.17D-08 OVMax= 1.66D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.01D-07    CP:  1.00D+00  1.01D+00  7.60D-01  1.93D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2901.20010788532     Delta-E=       -0.000000044678 Rises=F Damp=F
 DIIS: error= 6.78D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20010788532     IErMin= 8 ErrMin= 6.78D-06
 ErrMax= 6.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-09 BMatP= 9.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-02 0.670D-01 0.127D+00-0.573D-01-0.121D+01-0.958D+00
 Coeff-Com:  0.107D+01 0.196D+01
 Coeff:     -0.187D-02 0.670D-01 0.127D+00-0.573D-01-0.121D+01-0.958D+00
 Coeff:      0.107D+01 0.196D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=1.88D-04 DE=-4.47D-08 OVMax= 3.49D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.96D-07    CP:  1.00D+00  1.02D+00  7.88D-01  2.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20010794153     Delta-E=       -0.000000056210 Rises=F Damp=F
 DIIS: error= 2.27D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20010794153     IErMin= 9 ErrMin= 2.27D-06
 ErrMax= 2.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 6.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.249D-02 0.279D-01 0.577D-01 0.156D+00-0.326D-01-0.627D+00
 Coeff-Com: -0.359D+00 0.711D+00 0.107D+01
 Coeff:     -0.249D-02 0.279D-01 0.577D-01 0.156D+00-0.326D-01-0.627D+00
 Coeff:     -0.359D+00 0.711D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.83D-07 MaxDP=8.31D-05 DE=-5.62D-08 OVMax= 1.53D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.50D-07    CP:  1.00D+00  1.02D+00  7.99D-01  2.99D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.58D+00
 E= -2901.20010794919     Delta-E=       -0.000000007664 Rises=F Damp=F
 DIIS: error= 4.89D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20010794919     IErMin=10 ErrMin= 4.89D-07
 ErrMax= 4.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 1.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-04-0.580D-02-0.899D-02 0.226D-01 0.174D+00 0.565D-01
 Coeff-Com: -0.203D+00-0.189D+00 0.139D+00 0.102D+01
 Coeff:     -0.238D-04-0.580D-02-0.899D-02 0.226D-01 0.174D+00 0.565D-01
 Coeff:     -0.203D+00-0.189D+00 0.139D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.00D-07 MaxDP=1.34D-05 DE=-7.66D-09 OVMax= 2.54D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.50D-08    CP:  1.00D+00  1.02D+00  8.02D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.67D+00  1.19D+00
 E= -2901.20010794940     Delta-E=       -0.000000000212 Rises=F Damp=F
 DIIS: error= 3.41D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20010794940     IErMin=11 ErrMin= 3.41D-07
 ErrMax= 3.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 1.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.280D-03-0.496D-02-0.929D-02-0.119D-01 0.489D-01 0.105D+00
 Coeff-Com: -0.338D-01-0.127D+00-0.911D-01 0.293D+00 0.831D+00
 Coeff:      0.280D-03-0.496D-02-0.929D-02-0.119D-01 0.489D-01 0.105D+00
 Coeff:     -0.338D-01-0.127D+00-0.911D-01 0.293D+00 0.831D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.90D-08 MaxDP=2.09D-06 DE=-2.12D-10 OVMax= 4.24D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.00D+00  1.02D+00  8.01D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00  1.25D+00
                    CP:  1.15D+00
 E= -2901.20010794954     Delta-E=       -0.000000000137 Rises=F Damp=F
 DIIS: error= 3.16D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20010794954     IErMin=12 ErrMin= 3.16D-07
 ErrMax= 3.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 3.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.292D-03-0.967D-03-0.874D-02-0.234D-01 0.266D-01
 Coeff-Com:  0.288D-01 0.470D-03-0.612D-01-0.125D+00 0.264D+00 0.899D+00
 Coeff:      0.103D-03-0.292D-03-0.967D-03-0.874D-02-0.234D-01 0.266D-01
 Coeff:      0.288D-01 0.470D-03-0.612D-01-0.125D+00 0.264D+00 0.899D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=1.74D-06 DE=-1.37D-10 OVMax= 2.67D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.36D-09    CP:  1.00D+00  1.02D+00  8.02D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.69D+00  1.27D+00
                    CP:  1.26D+00  1.38D+00
 E= -2901.20010794954     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 2.86D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2901.20010794954     IErMin=13 ErrMin= 2.86D-07
 ErrMax= 2.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-12 BMatP= 1.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03 0.238D-02 0.424D-02 0.275D-02-0.313D-01-0.429D-01
 Coeff-Com:  0.280D-01 0.592D-01 0.249D-01-0.176D+00-0.304D+00 0.276D+00
 Coeff-Com:  0.116D+01
 Coeff:     -0.105D-03 0.238D-02 0.424D-02 0.275D-02-0.313D-01-0.429D-01
 Coeff:      0.280D-01 0.592D-01 0.249D-01-0.176D+00-0.304D+00 0.276D+00
 Coeff:      0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=1.40D-06 DE= 1.82D-12 OVMax= 3.51D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.91D-09    CP:  1.00D+00  1.02D+00  8.02D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.69D+00  1.28D+00
                    CP:  1.36D+00  1.81D+00  1.71D+00
 E= -2901.20010794960     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 2.38D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20010794960     IErMin=14 ErrMin= 2.38D-07
 ErrMax= 2.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-12 BMatP= 9.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03 0.104D-02 0.212D-02 0.892D-02 0.118D-01-0.400D-01
 Coeff-Com: -0.146D-01 0.177D-01 0.642D-01 0.565D-01-0.336D+00-0.761D+00
 Coeff-Com:  0.385D+00 0.160D+01
 Coeff:     -0.130D-03 0.104D-02 0.212D-02 0.892D-02 0.118D-01-0.400D-01
 Coeff:     -0.146D-01 0.177D-01 0.642D-01 0.565D-01-0.336D+00-0.761D+00
 Coeff:      0.385D+00 0.160D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=1.66D-06 DE=-6.55D-11 OVMax= 6.37D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.08D-09    CP:  1.00D+00  1.02D+00  8.02D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.69D+00  1.29D+00
                    CP:  1.49D+00  2.36D+00  2.94D+00  2.15D+00
 E= -2901.20010794961     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 1.51D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20010794961     IErMin=15 ErrMin= 1.51D-07
 ErrMax= 1.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 6.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.394D-04-0.158D-02-0.269D-02 0.123D-02 0.306D-01 0.176D-01
 Coeff-Com: -0.270D-01-0.409D-01 0.426D-02 0.158D+00 0.117D+00-0.496D+00
 Coeff-Com: -0.760D+00 0.591D+00 0.141D+01
 Coeff:      0.394D-04-0.158D-02-0.269D-02 0.123D-02 0.306D-01 0.176D-01
 Coeff:     -0.270D-01-0.409D-01 0.426D-02 0.158D+00 0.117D+00-0.496D+00
 Coeff:     -0.760D+00 0.591D+00 0.141D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.51D-08 MaxDP=1.68D-06 DE=-9.09D-12 OVMax= 6.54D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.05D-09    CP:  1.00D+00  1.02D+00  8.02D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.70D+00  1.29D+00
                    CP:  1.60D+00  2.81D+00  3.00D+00  3.00D+00  1.99D+00
 E= -2901.20010794974     Delta-E=       -0.000000000128 Rises=F Damp=F
 DIIS: error= 6.10D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20010794974     IErMin=16 ErrMin= 6.10D-08
 ErrMax= 6.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-13 BMatP= 2.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.535D-04-0.980D-03-0.168D-02-0.231D-02 0.904D-02 0.176D-01
 Coeff-Com: -0.510D-02-0.212D-01-0.183D-01 0.426D-01 0.159D+00 0.527D-01
 Coeff-Com: -0.432D+00-0.274D+00 0.541D+00 0.934D+00
 Coeff:      0.535D-04-0.980D-03-0.168D-02-0.231D-02 0.904D-02 0.176D-01
 Coeff:     -0.510D-02-0.212D-01-0.183D-01 0.426D-01 0.159D+00 0.527D-01
 Coeff:     -0.432D+00-0.274D+00 0.541D+00 0.934D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.89D-09 MaxDP=6.29D-07 DE=-1.28D-10 OVMax= 2.52D-06

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20010795     A.U. after   16 cycles
            NFock= 16  Conv=0.59D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918060972D+03 PE=-1.072026501931D+04 EE= 2.989497325903D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 18:37:57 2021, MaxMem=   805306368 cpu:      4358.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 Leave Link  701 at Thu Mar  4 18:38:06 2021, MaxMem=   805306368 cpu:        33.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 18:38:06 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 18:40:22 2021, MaxMem=   805306368 cpu:       547.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.13526557D+00-6.26454761D+00 2.40480912D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001988    0.000089141    0.000013173
      2        6           0.000100939   -0.000364068   -0.000118844
      3        1           0.000043136   -0.000008650    0.000011732
      4        1           0.000072164   -0.000158901   -0.000077950
      5        1          -0.000029270   -0.000042739    0.000068163
      6        1          -0.000016663   -0.000060623   -0.000105410
      7        6          -0.000008956   -0.000002144   -0.000002059
      8        6           0.000060103    0.000139133   -0.000031414
      9        1           0.000000139    0.000014982   -0.000010205
     10        1          -0.000007268   -0.000021000   -0.000013340
     11        1          -0.000032804    0.000017841   -0.000007647
     12        6           0.000155996    0.000039688    0.000073196
     13        7          -0.000153172    0.000086535    0.000005175
     14        1           0.000000834   -0.000035544    0.000001544
     15        8          -0.000120302   -0.000024246   -0.000018903
     16        1          -0.000004676    0.000060727    0.000020426
     17        8           0.000179321   -0.000062326   -0.000041818
     18       29          -0.000122367    0.000249719    0.000052189
     19       17          -0.000024524   -0.000059805    0.000011017
     20        8          -0.000000290    0.000058123    0.000191236
     21        8          -0.000074994   -0.000074953    0.000017311
     22        1          -0.000053166   -0.000047465   -0.000054423
     23        1          -0.000014609   -0.000052639   -0.000018812
     24        1           0.000019556   -0.000041269    0.000004049
     25        1           0.000262394   -0.000214619    0.000029843
     26        1          -0.000045933   -0.000071667   -0.000013313
     27        1           0.000119356   -0.000028449   -0.000179276
     28        7          -0.000055144   -0.000188786    0.000074115
     29        6          -0.000081070   -0.000029782   -0.000070753
     30        8           0.000023450    0.000246138   -0.000142900
     31        8           0.000000347    0.000600723    0.000426287
     32        1          -0.000197129   -0.000085307   -0.000107534
     33        1          -0.000010486    0.000077578    0.000043701
     34        1           0.000143258   -0.000051022   -0.000086779
     35        1          -0.000130158    0.000045674    0.000058225
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000600723 RMS     0.000119231
 Leave Link  716 at Thu Mar  4 18:40:23 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000486805 RMS     0.000126930
 Search for a local minimum.
 Step number  19 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12693D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   19
 ITU=  0  0  0  0  0  0  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00001   0.00007   0.00214   0.00363   0.00457
     Eigenvalues ---    0.00464   0.00503   0.00574   0.00730   0.00979
     Eigenvalues ---    0.01153   0.01344   0.01497   0.01641   0.02047
     Eigenvalues ---    0.02239   0.02717   0.02834   0.03096   0.03568
     Eigenvalues ---    0.03958   0.04029   0.04379   0.04753   0.04992
     Eigenvalues ---    0.05424   0.05532   0.05557   0.05696   0.05779
     Eigenvalues ---    0.05797   0.05885   0.06265   0.06946   0.08075
     Eigenvalues ---    0.09910   0.10117   0.10960   0.11542   0.11764
     Eigenvalues ---    0.12405   0.12687   0.13177   0.13348   0.14233
     Eigenvalues ---    0.15034   0.15588   0.15758   0.15951   0.15969
     Eigenvalues ---    0.15977   0.15999   0.16001   0.16034   0.16052
     Eigenvalues ---    0.16157   0.16231   0.16846   0.17733   0.18048
     Eigenvalues ---    0.18348   0.19687   0.20148   0.22973   0.24220
     Eigenvalues ---    0.24568   0.25179   0.26930   0.29915   0.30221
     Eigenvalues ---    0.30546   0.31911   0.34027   0.35153   0.35246
     Eigenvalues ---    0.35393   0.35402   0.35477   0.35555   0.35612
     Eigenvalues ---    0.35752   0.35875   0.44769   0.45230   0.45734
     Eigenvalues ---    0.45822   0.46203   0.53824   0.55962   0.56225
     Eigenvalues ---    0.56330   0.56405   0.58474   0.61796   0.64630
     Eigenvalues ---    0.70816   0.93277   1.03641   1.05252
 RFO step:  Lambda=-8.21113265D-04 EMin= 1.23136621D-05
 Quartic linear search produced a step of -0.14422.
 Maximum step size (   0.177) exceeded in Quadratic search.
    -- Step size scaled by   0.525
 Iteration  1 RMS(Cart)=  0.25426389 RMS(Int)=  0.01326485
 Iteration  2 RMS(Cart)=  0.05726112 RMS(Int)=  0.00084770
 Iteration  3 RMS(Cart)=  0.00159668 RMS(Int)=  0.00064659
 Iteration  4 RMS(Cart)=  0.00000181 RMS(Int)=  0.00064659
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00064659
 ITry= 1 IFail=0 DXMaxC= 1.03D+00 DCOld= 1.00D+10 DXMaxT= 1.77D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87227  -0.00010   0.00004   0.02484   0.02488   2.89715
    R2        2.04679  -0.00004  -0.00001  -0.00796  -0.00797   2.03881
    R3        2.04601   0.00008   0.00001   0.00554   0.00555   2.05156
    R4        2.04818  -0.00002   0.00001  -0.00109  -0.00109   2.04710
    R5        2.04990   0.00007  -0.00001   0.00443   0.00442   2.05432
    R6        2.81579   0.00008  -0.00003   0.00018   0.00015   2.81594
    R7        2.86334  -0.00022  -0.00003  -0.00293  -0.00295   2.86039
    R8        2.87816  -0.00003  -0.00002  -0.01038  -0.01041   2.86775
    R9        2.05034   0.00001   0.00000  -0.00099  -0.00099   2.04936
   R10        2.05022  -0.00001   0.00000  -0.00256  -0.00256   2.04766
   R11        2.04707   0.00002   0.00000  -0.00042  -0.00042   2.04665
   R12        2.87104   0.00015   0.00011   0.00332   0.00343   2.87447
   R13        2.77895   0.00023   0.00008   0.00837   0.00845   2.78740
   R14        2.05365   0.00000   0.00000   0.00132   0.00132   2.05497
   R15        2.47947  -0.00012  -0.00003  -0.00275  -0.00278   2.47669
   R16        2.27279   0.00000   0.00000   0.00061   0.00061   2.27340
   R17        3.85366  -0.00001  -0.00004  -0.03110  -0.03114   3.82252
   R18        1.91035   0.00001   0.00000  -0.00111  -0.00112   1.90923
   R19        1.90652  -0.00004   0.00000  -0.00300  -0.00301   1.90352
   R20        1.80641   0.00004   0.00000   0.00182   0.00182   1.80823
   R21        4.27274   0.00007   0.00006   0.00690   0.00696   4.27969
   R22        3.93213  -0.00001   0.00000  -0.02208  -0.02208   3.91006
   R23        3.93704   0.00001   0.00000  -0.00532  -0.00532   3.93172
   R24        1.80710   0.00007   0.00001   0.00172   0.00172   1.80882
   R25        1.80663  -0.00019  -0.00002  -0.00820  -0.00823   1.79840
   R26        1.80581   0.00005   0.00002   0.00762   0.00764   1.81346
   R27        1.81379  -0.00012  -0.00002  -0.00937  -0.00939   1.80440
   R28        3.79793   0.00019  -0.00001   0.00807   0.00806   3.80599
   R29        1.91807   0.00002  -0.00002   0.00534   0.00532   1.92340
   R30        1.91914   0.00000  -0.00001  -0.00024  -0.00025   1.91889
   R31        1.91931  -0.00009  -0.00001   0.00202   0.00201   1.92132
   R32        2.26217  -0.00007  -0.00003  -0.01545  -0.01548   2.24669
   R33        2.48529  -0.00035   0.00000   0.00849   0.00848   2.49378
   R34        1.80973   0.00023   0.00002   0.00371   0.00374   1.81347
    A1        1.91236   0.00003   0.00007   0.01366   0.01364   1.92600
    A2        1.92683  -0.00021  -0.00005  -0.01434  -0.01436   1.91248
    A3        1.94677  -0.00001   0.00000   0.02307   0.02298   1.96975
    A4        1.87185   0.00010  -0.00003  -0.01584  -0.01583   1.85602
    A5        1.90810  -0.00001  -0.00003  -0.01781  -0.01802   1.89008
    A6        1.89628   0.00012   0.00004   0.00952   0.00959   1.90587
    A7        1.92738   0.00002   0.00003   0.00548   0.00537   1.93274
    A8        1.92967   0.00005   0.00005   0.03377   0.03443   1.96410
    A9        1.99433  -0.00023  -0.00015  -0.06365  -0.06427   1.93005
   A10        1.85605  -0.00001  -0.00002  -0.02178  -0.02207   1.83397
   A11        1.88318   0.00006   0.00002   0.01394   0.01370   1.89688
   A12        1.86700   0.00014   0.00008   0.03498   0.03574   1.90274
   A13        1.94377   0.00001   0.00000   0.00025   0.00023   1.94399
   A14        1.95553  -0.00004  -0.00002  -0.01072  -0.01076   1.94477
   A15        1.90483   0.00000   0.00001   0.00321   0.00323   1.90806
   A16        1.89701   0.00000   0.00001  -0.00203  -0.00206   1.89496
   A17        1.89722   0.00000   0.00000   0.00184   0.00184   1.89906
   A18        1.86296   0.00003   0.00000   0.00809   0.00811   1.87106
   A19        1.99101  -0.00022  -0.00011  -0.01613  -0.01620   1.97481
   A20        1.96519  -0.00015  -0.00008  -0.00688  -0.00689   1.95830
   A21        1.91019   0.00012   0.00004   0.00426   0.00429   1.91448
   A22        1.88072   0.00039   0.00020   0.01748   0.01762   1.89834
   A23        1.83546  -0.00006  -0.00004  -0.00216  -0.00229   1.83317
   A24        1.87343  -0.00007  -0.00001   0.00490   0.00486   1.87829
   A25        2.06574  -0.00017  -0.00003  -0.00763  -0.00949   2.05625
   A26        2.13007   0.00030   0.00015   0.00431   0.00263   2.13269
   A27        2.08687  -0.00013  -0.00011  -0.00003  -0.00196   2.08490
   A28        1.99354   0.00041   0.00013   0.00045   0.00058   1.99412
   A29        1.91423  -0.00007  -0.00005   0.00243   0.00237   1.91660
   A30        1.90726  -0.00013   0.00000  -0.00299  -0.00299   1.90427
   A31        1.83106  -0.00013   0.00002  -0.00824  -0.00822   1.82283
   A32        1.96138  -0.00016  -0.00013   0.00230   0.00218   1.96356
   A33        1.84913   0.00007   0.00002   0.00653   0.00655   1.85568
   A34        1.97554  -0.00003   0.00000   0.00376   0.00375   1.97929
   A35        1.54623   0.00011  -0.00005  -0.01431  -0.01464   1.53159
   A36        1.51821  -0.00010   0.00000  -0.02639  -0.02651   1.49170
   A37        1.59026  -0.00004   0.00002   0.01687   0.01670   1.60696
   A38        1.63709   0.00002   0.00003   0.02294   0.02293   1.66001
   A39        1.94202  -0.00005  -0.00004  -0.01175  -0.01176   1.93025
   A40        2.08701  -0.00012  -0.00006  -0.02031  -0.02034   2.06667
   A41        1.86193   0.00008   0.00008   0.02666   0.02678   1.88871
   A42        1.98798   0.00010  -0.00001   0.00600   0.00599   1.99397
   A43        1.97777   0.00022  -0.00003   0.01070   0.01055   1.98833
   A44        1.86414  -0.00020   0.00001  -0.01199  -0.01216   1.85198
   A45        2.59022   0.00036   0.00001   0.01545   0.01547   2.60569
   A46        1.93284   0.00007   0.00006   0.03470   0.03454   1.96738
   A47        1.95425  -0.00015  -0.00006   0.00627   0.00616   1.96041
   A48        1.94782   0.00013   0.00003   0.00539   0.00529   1.95311
   A49        1.87800   0.00004  -0.00002  -0.02188  -0.02203   1.85597
   A50        1.88256  -0.00007  -0.00002  -0.01044  -0.01073   1.87184
   A51        1.86475  -0.00002   0.00000  -0.01735  -0.01732   1.84742
   A52        2.12862   0.00028   0.00012   0.04902   0.04893   2.17755
   A53        2.05203  -0.00036  -0.00008  -0.06549  -0.06578   1.98625
   A54        2.10243   0.00008  -0.00004   0.01697   0.01673   2.11916
   A55        1.99813   0.00011  -0.00005   0.00291  -0.00135   1.99678
   A56        2.26255  -0.00010   0.00004  -0.01843  -0.02260   2.23995
   A57        2.01091  -0.00007   0.00005  -0.00892  -0.01323   1.99768
   A58        3.15530  -0.00007   0.00003  -0.00346  -0.00358   3.15171
   A59        3.22735  -0.00002   0.00005   0.03981   0.03963   3.26697
   A60        3.06244   0.00002   0.00002  -0.01824  -0.01818   3.04426
   A61        3.03677   0.00006  -0.00009   0.03766   0.03800   3.07477
    D1        1.03982   0.00002   0.00002   0.01055   0.01045   1.05027
    D2       -1.00948   0.00000   0.00001   0.01327   0.01291  -0.99657
    D3       -3.11671  -0.00005  -0.00003  -0.01273  -0.01245  -3.12916
    D4       -1.01797   0.00002   0.00005   0.03020   0.03019  -0.98778
    D5       -3.06727  -0.00001   0.00003   0.03291   0.03265  -3.03462
    D6        1.10869  -0.00005   0.00000   0.00692   0.00728   1.11597
    D7       -3.12813   0.00002   0.00003   0.01248   0.01251  -3.11562
    D8        1.10576   0.00000   0.00001   0.01520   0.01496   1.12072
    D9       -1.00147  -0.00005  -0.00002  -0.01080  -0.01040  -1.01187
   D10        1.14340  -0.00001   0.00009  -0.00989  -0.01020   1.13320
   D11       -0.95270  -0.00001   0.00011  -0.01011  -0.01040  -0.96310
   D12       -3.04221   0.00003   0.00013   0.00404   0.00388  -3.03834
   D13       -0.94929  -0.00005   0.00004  -0.02209  -0.02212  -0.97142
   D14       -3.04539  -0.00005   0.00006  -0.02231  -0.02233  -3.06772
   D15        1.14828  -0.00001   0.00008  -0.00817  -0.00805   1.14023
   D16       -2.95833  -0.00018  -0.00001  -0.04405  -0.04370  -3.00203
   D17        1.22876  -0.00018   0.00001  -0.04427  -0.04391   1.18485
   D18       -0.86076  -0.00014   0.00003  -0.03013  -0.02963  -0.89038
   D19        2.10868   0.00001   0.00013  -0.08021  -0.08052   2.02816
   D20       -1.04827  -0.00003   0.00004  -0.04255  -0.04265  -1.09092
   D21       -2.02377  -0.00008   0.00009  -0.10604  -0.10624  -2.13001
   D22        1.10246  -0.00012   0.00000  -0.06839  -0.06837   1.03410
   D23       -0.03301   0.00000   0.00011  -0.10738  -0.10700  -0.14001
   D24        3.09323  -0.00004   0.00002  -0.06973  -0.06913   3.02410
   D25        1.01396   0.00012   0.00007  -0.00149  -0.00138   1.01258
   D26       -1.13657  -0.00012  -0.00006  -0.00682  -0.00689  -1.14346
   D27        3.06455  -0.00001  -0.00002  -0.01146  -0.01149   3.05307
   D28       -1.11507   0.00013   0.00007   0.00861   0.00870  -1.10637
   D29        3.01758  -0.00010  -0.00005   0.00328   0.00319   3.02077
   D30        0.93552   0.00000  -0.00002  -0.00136  -0.00140   0.93412
   D31        3.10866   0.00012   0.00007   0.00305   0.00316   3.11183
   D32        0.95814  -0.00011  -0.00005  -0.00228  -0.00235   0.95579
   D33       -1.12393  -0.00001  -0.00002  -0.00692  -0.00694  -1.13087
   D34        0.75163   0.00002  -0.00025   0.08333   0.08312   0.83475
   D35       -2.42440   0.00003   0.00025  -0.03009  -0.02975  -2.45415
   D36        2.94732  -0.00003  -0.00027   0.07643   0.07611   3.02343
   D37       -0.22871  -0.00002   0.00023  -0.03698  -0.03677  -0.26548
   D38       -1.34149   0.00004  -0.00021   0.08871   0.08846  -1.25304
   D39        1.76567   0.00005   0.00029  -0.02471  -0.02442   1.74124
   D40        2.76583   0.00000   0.00008  -0.02226  -0.02220   2.74364
   D41        0.71642  -0.00004   0.00000  -0.01378  -0.01378   0.70264
   D42       -1.30353   0.00000   0.00001  -0.02129  -0.02129  -1.32481
   D43        0.55494   0.00009   0.00012  -0.00975  -0.00959   0.54535
   D44       -1.49447   0.00005   0.00005  -0.00126  -0.00118  -1.49564
   D45        2.76877   0.00009   0.00005  -0.00877  -0.00868   2.76009
   D46       -1.41403   0.00001   0.00008  -0.01788  -0.01784  -1.43186
   D47        2.81975  -0.00003   0.00000  -0.00939  -0.00942   2.81033
   D48        0.79980   0.00000   0.00001  -0.01690  -0.01693   0.78287
   D49       -0.04033   0.00002   0.00019  -0.05303  -0.05266  -0.09299
   D50        3.13482   0.00000  -0.00031   0.05741   0.05693  -3.09144
   D51        1.10719  -0.00004   0.00006  -0.00540  -0.00519   1.10200
   D52       -2.14569   0.00003  -0.00003   0.02759   0.02741  -2.11828
   D53       -3.07941   0.00001   0.00009  -0.00771  -0.00746  -3.08688
   D54       -0.04911   0.00008   0.00000   0.02528   0.02514  -0.02397
   D55       -1.07833  -0.00006   0.00006  -0.00362  -0.00341  -1.08173
   D56        1.95198   0.00000  -0.00003   0.02938   0.02920   1.98118
   D57       -2.89757  -0.00005   0.00002   0.00212   0.00224  -2.89533
   D58        1.20210  -0.00002  -0.00001  -0.00727  -0.00739   1.19472
   D59        0.16398  -0.00001   0.00004  -0.01534  -0.01525   0.14873
   D60       -2.01954   0.00001   0.00001  -0.02473  -0.02487  -2.04441
   D61       -0.50044  -0.00004   0.00004  -0.00751  -0.00780  -0.50824
   D62        1.64665  -0.00003   0.00001   0.01053   0.01070   1.65734
   D63       -2.67327  -0.00003   0.00002  -0.03824  -0.03830  -2.71158
   D64       -0.52619  -0.00002   0.00000  -0.02019  -0.01981  -0.54600
   D65        2.40686  -0.00001   0.00002  -0.00610  -0.00594   2.40092
   D66       -1.74048  -0.00002   0.00000  -0.00901  -0.00915  -1.74963
   D67       -0.65557  -0.00003   0.00000   0.01214   0.01223  -0.64334
   D68        1.48026  -0.00004  -0.00002   0.00923   0.00903   1.48929
   D69        0.19194  -0.00028   0.00011  -0.06965  -0.06941   0.12253
   D70        2.39518  -0.00015   0.00008  -0.06359  -0.06365   2.33153
   D71       -0.08621  -0.00038   0.00019  -0.18326  -0.18216  -0.26837
   D72       -3.05485   0.00013  -0.00012  -0.00172  -0.00274  -3.05759
   D73       -3.00901   0.00049  -0.00022   0.18075   0.18061  -2.82841
   D74       -0.01445   0.00005   0.00004   0.02522   0.02567   0.01123
   D75        0.11746   0.00045  -0.00031   0.21812   0.21740   0.33486
   D76        3.11203   0.00001  -0.00005   0.06260   0.06247  -3.10869
         Item               Value     Threshold  Converged?
 Maximum Force            0.000487     0.000450     NO 
 RMS     Force            0.000127     0.000300     YES
 Maximum Displacement     1.026036     0.001800     NO 
 RMS     Displacement     0.301850     0.001200     NO 
 Predicted change in Energy=-4.318315D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 18:40:23 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.924981    1.619855   -0.318950
      2          6           0       -4.259082    0.309620    0.117258
      3          1           0       -5.964896    1.626044   -0.031635
      4          1           0       -4.906819    1.694192   -1.401890
      5          1           0       -4.449525    2.495437    0.106241
      6          1           0       -4.745868   -0.543364   -0.348833
      7          6           0        3.382623    2.761160   -0.488063
      8          6           0        2.706324    1.605399    0.225933
      9          1           0        3.455836    2.578630   -1.554555
     10          1           0        4.378307    2.938567   -0.099123
     11          1           0        2.809921    3.666215   -0.327223
     12          6           0        3.419374    0.277279    0.022416
     13          7           0        1.294836    1.452387   -0.174055
     14          1           0        2.727547    1.775270    1.299817
     15          8           0        4.718234    0.247766    0.194993
     16          1           0        5.099536    1.109876    0.359248
     17          8           0        2.820574   -0.753434   -0.139938
     18         29           0        0.542427   -0.401162    0.125827
     19         17           0       -0.092829   -2.551190    0.446399
     20          8           0        0.862668   -0.115185    2.149904
     21          8           0        0.163886   -0.399091   -1.920024
     22          1           0        0.375502   -1.224835   -2.360789
     23          1           0        1.202389    1.603956   -1.168655
     24          1           0        0.745780    2.168436    0.273673
     25          1           0       -0.742931   -0.203037   -2.145806
     26          1           0        0.797005   -0.945381    2.621786
     27          1           0        0.330942    0.529040    2.605892
     28          7           0       -4.376640    0.069710    1.583244
     29          6           0       -2.795267    0.302656   -0.267895
     30          8           0       -1.891430    0.267575    0.503675
     31          8           0       -2.586645    0.366880   -1.569367
     32          1           0       -3.385986    0.419155   -2.097799
     33          1           0       -5.339656   -0.066122    1.883415
     34          1           0       -4.013107    0.843549    2.131080
     35          1           0       -3.850934   -0.749511    1.876891
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.533106   0.000000
     3  H    1.078894   2.159848   0.000000
     4  H    1.085641   2.155090   1.732561   0.000000
     5  H    1.083276   2.194126   1.752484   1.767928   0.000000
     6  H    2.170828   1.087098   2.508580   2.478203   3.086944
     7  C    8.387339   8.048113   9.427244   8.407636   7.859157
     8  C    7.650746   7.085741   8.675069   7.785733   7.211981
     9  H    8.525495   8.213606   9.590459   8.410680   8.078360
    10  H    9.398856   9.031206  10.426367   9.458290   8.841333
    11  H    8.001022   7.838054   9.013716   8.036906   7.366015
    12  C    8.458563   7.679109   9.480854   8.565149   8.175991
    13  N    6.223757   5.677744   7.263205   6.326655   5.845015
    14  H    7.823409   7.235990   8.795089   8.098724   7.311199
    15  O    9.753889   8.977866  10.774056   9.863257   9.439689
    16  H   10.060366   9.395887  11.083360  10.176943   9.652376
    17  O    8.102973   7.163642   9.102644   8.203414   7.966814
    18  Cu   5.845928   4.853840   6.817595   6.034791   5.771503
    19  Cl   6.429080   5.064606   7.222116   6.679367   6.675699
    20  O    6.527058   5.526702   7.376084   7.012565   6.261893
    21  O    5.704047   4.920918   6.725262   5.510204   5.810990
    22  H    6.352675   5.474909   7.331651   6.110901   6.573244
    23  H    6.186025   5.758171   7.256946   6.114324   5.862101
    24  H    5.727972   5.341190   6.739479   5.914752   5.208278
    25  H    4.914252   4.212788   5.923189   4.635822   5.108064
    26  H    6.926001   5.780286   7.705594   7.462635   6.759680
    27  H    6.113043   5.225874   6.913576   6.697315   5.741763
    28  N    2.514353   1.490132   2.748194   3.439631   2.840951
    29  C    2.504656   1.513653   3.442923   2.771456   2.772154
    30  O    3.421667   2.399346   4.327253   3.841742   3.415432
    31  O    2.932798   2.375927   3.919527   2.678248   3.287665
    32  H    2.640927   2.383437   3.518010   2.103079   3.209339
    33  H    2.804441   2.104313   2.630925   3.752237   3.242263
    34  H    2.727051   2.097871   3.016473   3.742217   2.649371
    35  H    3.404290   2.093956   3.708715   4.223385   3.744757
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.775627   0.000000
     8  C    7.777062   1.517549   0.000000
     9  H    8.858248   1.084473   2.163119   0.000000
    10  H    9.769175   1.083575   2.162991   1.760338   0.000000
    11  H    8.649333   1.083043   2.136277   1.762496   1.743943
    12  C    8.214770   2.536061   1.521105   2.790050   2.831392
    13  N    6.364249   2.484018   1.475026   2.800737   3.423762
    14  H    7.996627   2.144206   1.087443   3.053396   2.456685
    15  O    9.512668   2.927041   2.427325   3.176081   2.728088
    16  H   10.008324   2.528333   2.447607   2.919183   2.018511
    17  O    7.572240   3.576236   2.389772   3.675234   4.007377
    18  Cu   5.311457   4.294631   2.952754   4.493417   5.091009
    19  Cl   5.129769   6.416623   5.016083   6.550717   7.101133
    20  O    6.154892   4.645687   3.171930   5.263475   5.171387
    21  O    5.157048   4.732648   3.884211   4.453911   5.676001
    22  H    5.544438   5.332732   4.487102   4.960324   6.202540
    23  H    6.376899   2.560420   2.051024   2.485344   3.607152
    24  H    6.156263   2.807936   2.040348   3.294705   3.731934
    25  H    4.400958   5.343667   4.559928   5.071183   6.347100
    26  H    6.301558   5.485893   3.986488   6.076994   5.942569
    27  H    5.971135   4.885455   3.530607   5.592414   5.431767
    28  N    2.060367   8.469969   7.373534   8.802735   9.365351
    29  C    2.127709   6.652747   5.675253   6.775828   7.644389
    30  O    3.087428   5.917528   4.796483   6.178231   6.841576
    31  O    2.642062   6.521806   5.724731   6.434566   7.568735
    32  H    2.415492   7.341001   6.627454   7.195066   8.403951
    33  H    2.358660   9.470775   8.383258   9.806887  10.363273
    34  H    2.934354   8.076755   7.025721   8.507616   8.931895
    35  H    2.407749   8.381061   7.160230   8.731566   9.231846
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.461006   0.000000
    13  N    2.687002   2.435804   0.000000
    14  H    2.495940   2.086709   2.080676   0.000000
    15  O    3.949704   1.310608   3.647871   2.741668   0.000000
    16  H    3.499779   1.905155   3.857132   2.636997   0.956872
    17  O    4.423629   1.203034   2.682292   2.911339   2.171565
    18  Cu   4.678711   2.957668   2.022792   3.299979   4.226495
    19  Cl   6.905113   4.529412   4.282430   5.234606   5.571687
    20  O    4.922087   3.349175   2.836342   2.788233   4.338064
    21  O    5.105411   3.850811   2.784856   4.654844   5.062984
    22  H    5.829593   4.147429   3.576939   5.285147   5.249752
    23  H    2.746831   2.844951   1.010321   2.906684   4.007487
    24  H    2.620133   3.284464   1.007298   2.266043   4.413112
    25  H    5.558877   4.717698   3.283401   5.275437   5.958766
    26  H    5.832264   3.889529   3.716699   3.588389   4.763293
    27  H    4.958867   4.034370   3.083790   3.000439   5.013969
    28  N    8.260230   7.953433   6.096354   7.311548   9.201939
    29  C    6.537215   6.221469   4.249662   5.926869   7.527946
    30  O    5.860362   5.332573   3.466321   4.923609   6.616898
    31  O    6.446042   6.214021   4.265104   6.201323   7.515877
    32  H    7.215788   7.129401   5.165119   7.124473   8.424052
    33  H    9.232165   8.961130   7.110242   8.295244  10.203453
    34  H    7.782314   7.746541   5.818813   6.855328   8.963242
    35  H    8.289979   7.573028   5.961014   7.069933   8.789425
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985762   0.000000
    18  Cu   4.806763   2.320492   0.000000
    19  Cl   6.353869   3.473275   2.264716   0.000000
    20  O    4.760070   3.079632   2.069112   3.122343   0.000000
    21  O    5.642047   3.217492   2.080577   3.208955   4.139228
    22  H    5.930090   3.336582   2.624797   3.139882   4.670653
    23  H    4.215016   3.038762   2.476233   4.642330   3.752824
    24  H    4.481413   3.607378   2.581868   4.796663   2.957843
    25  H    6.491029   4.126138   2.617578   3.557525   4.586806
    26  H    5.277777   3.429110   2.567255   2.846531   0.957188
    27  H    5.303232   3.922065   2.657202   3.785606   0.951674
    28  N    9.611348   7.446262   5.151990   5.149036   5.273105
    29  C    7.960705   5.715713   3.433740   3.994724   4.404637
    30  O    7.043006   4.864122   2.552182   3.344202   3.231351
    31  O    7.959207   5.704068   3.640695   4.335616   5.095402
    32  H    8.861053   6.612834   4.588012   5.112805   6.031547
    33  H   10.615215   8.435385   6.148192   5.980783   6.208241
    34  H    9.287119   7.376116   5.130617   5.452613   4.969176
    35  H    9.266687   6.969695   4.742277   4.406326   4.763922
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.959639   0.000000
    23  H    2.378074   3.179148   0.000000
    24  H    3.426821   4.311819   1.614757   0.000000
    25  H    0.954847   1.530092   2.829190   3.700544   0.000000
    26  H    4.618150   5.008174   4.585945   3.900271   5.064821
    27  H    4.623121   5.267445   4.020207   2.880790   4.926233
    28  N    5.754046   6.309841   6.407216   5.688481   5.213832
    29  C    3.461006   4.094778   4.299535   4.038990   2.827429
    30  O    3.247012   3.946064   3.762222   3.258995   2.925794
    31  O    2.876646   3.454593   4.005958   4.212773   2.014042
    32  H    3.647289   4.113472   4.829104   5.074973   2.715725
    33  H    6.698208   7.212413   7.409632   6.679600   6.114184
    34  H    5.950031   6.611731   6.218349   5.277527   5.484628
    35  H    5.536980   6.003884   6.352183   5.675783   5.112769
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.546410   0.000000
    28  N    5.373600   4.839227   0.000000
    29  C    4.776219   4.252420   2.445756   0.000000
    30  O    3.631162   3.070279   2.716779   1.188895   0.000000
    31  O    5.544085   5.096214   3.637492   1.319651   2.188764
    32  H    6.452430   5.996026   3.828001   1.926414   3.004054
    33  H    6.243148   5.747336   1.017818   3.352320   3.728981
    34  H    5.155409   4.381224   1.015434   2.744226   2.735271
    35  H    4.711324   4.433309   1.016719   2.611819   2.599970
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.959645   0.000000
    33  H    4.437146   4.461209   0.000000
    34  H    3.994410   4.296139   1.627443   0.000000
    35  H    3.836855   4.168947   1.638095   1.621343   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.39D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.832559   -1.764952    0.031085
      2          6           0        4.217977   -0.361863    0.094698
      3          1           0        5.874941   -1.730883    0.307290
      4          1           0        4.799042   -2.130789   -0.990510
      5          1           0        4.331889   -2.473468    0.679792
      6          1           0        4.728699    0.313366   -0.587218
      7          6           0       -3.511227   -2.602732    0.194837
      8          6           0       -2.786635   -1.321863    0.565373
      9          1           0       -3.590601   -2.715093   -0.880875
     10          1           0       -4.507839   -2.630712    0.619240
     11          1           0       -2.968598   -3.450165    0.595327
     12          6           0       -3.455258   -0.074130    0.008717
     13          7           0       -1.375484   -1.335644    0.136230
     14          1           0       -2.801105   -1.191842    1.644918
     15          8           0       -4.750172    0.049045    0.169087
     16          1           0       -5.159360   -0.721070    0.562903
     17          8           0       -2.822814    0.850610   -0.429645
     18         29           0       -0.555370    0.500506   -0.082071
     19         17           0        0.158260    2.631660   -0.361097
     20          8           0       -0.861499    0.788763    1.943866
     21          8           0       -0.201290   -0.072777   -2.050516
     22          1           0       -0.389147    0.608855   -2.699357
     23          1           0       -1.300120   -1.755741   -0.779515
     24          1           0       -0.846506   -1.922326    0.761240
     25          1           0        0.695408   -0.356149   -2.215943
     26          1           0       -0.761345    1.713114    2.171360
     27          1           0       -0.347235    0.274027    2.557268
     28          7           0        4.361118    0.263868    1.439490
     29          6           0        2.750855   -0.406246   -0.275071
     30          8           0        1.857957   -0.129062    0.459349
     31          8           0        2.524783   -0.814890   -1.509324
     32          1           0        3.315524   -1.038522   -2.004941
     33          1           0        5.331761    0.440816    1.689479
     34          1           0        3.977292   -0.317531    2.178245
     35          1           0        3.867820    1.150864    1.499582
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6572834      0.2066174      0.1869233
 Leave Link  202 at Thu Mar  4 18:40:23 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1921.6850192198 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2664
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.83D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     171
 GePol: Fraction of low-weight points (<1% of avg)   =       6.42%
 GePol: Cavity surface area                          =    351.361 Ang**2
 GePol: Cavity volume                                =    366.758 Ang**3
 Leave Link  301 at Thu Mar  4 18:40:23 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.73D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   533   533   533   535   535 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 18:40:24 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 18:40:24 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.994563    0.103040   -0.002802    0.014780 Ang=  11.95 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77400716166    
 Leave Link  401 at Thu Mar  4 18:40:35 2021, MaxMem=   805306368 cpu:        42.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21290688.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for   2659.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.82D-15 for   2007    515.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2659.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.62D-11 for   1429   1402.
 E= -2901.02752706991    
 DIIS: error= 1.10D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.02752706991     IErMin= 1 ErrMin= 1.10D-02
 ErrMax= 1.10D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-01 BMatP= 4.31D-01
 IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=4.63D-03 MaxDP=4.68D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.60D-03    CP:  9.64D-01
 E= -2899.99905874861     Delta-E=        1.028468321306 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.58D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2901.02752706991     IErMin= 1 ErrMin= 1.10D-02
 ErrMax= 6.58D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D+01 BMatP= 4.31D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.972D+00 0.284D-01
 Coeff:      0.972D+00 0.284D-01
 Gap=     0.540 Goal=   None    Shift=    0.000
 Gap=     0.390 Goal=   None    Shift=    0.000
 RMSDP=1.41D-02 MaxDP=2.91D+00 DE= 1.03D+00 OVMax= 1.56D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.22D-03    CP:  1.10D+00  3.59D-01
 E= -2901.18640764242     Delta-E=       -1.187348893819 Rises=F Damp=F
 DIIS: error= 4.42D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18640764242     IErMin= 3 ErrMin= 4.42D-03
 ErrMax= 4.42D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.36D-02 BMatP= 4.31D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.704D-01 0.420D-01 0.103D+01
 Coeff:     -0.704D-01 0.420D-01 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.96D-04 MaxDP=6.88D-02 DE=-1.19D+00 OVMax= 2.23D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.01D-04    CP:  1.09D+00  4.01D-01  1.00D+00
 E= -2901.19378862564     Delta-E=       -0.007380983214 Rises=F Damp=F
 DIIS: error= 1.99D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19378862564     IErMin= 4 ErrMin= 1.99D-03
 ErrMax= 1.99D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-02 BMatP= 4.36D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.560D-01 0.647D-02 0.404D+00 0.646D+00
 Coeff:     -0.560D-01 0.647D-02 0.404D+00 0.646D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.18D-04 MaxDP=1.78D-02 DE=-7.38D-03 OVMax= 5.42D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.01D-04    CP:  1.09D+00  3.99D-01  1.02D+00  9.40D-01
 E= -2901.19510936270     Delta-E=       -0.001320737059 Rises=F Damp=F
 DIIS: error= 8.03D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19510936270     IErMin= 5 ErrMin= 8.03D-04
 ErrMax= 8.03D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.66D-04 BMatP= 1.11D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-01-0.217D-02 0.821D-01 0.242D+00 0.693D+00
 Coeff:     -0.153D-01-0.217D-02 0.821D-01 0.242D+00 0.693D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.84D-05 MaxDP=2.35D-03 DE=-1.32D-03 OVMax= 3.20D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.25D-05    CP:  1.09D+00  3.99D-01  1.02D+00  9.79D-01  9.29D-01
 E= -2901.19528818707     Delta-E=       -0.000178824376 Rises=F Damp=F
 DIIS: error= 7.59D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19528818707     IErMin= 6 ErrMin= 7.59D-04
 ErrMax= 7.59D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-04 BMatP= 7.66D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.604D-03-0.918D-03-0.115D-01 0.928D-02 0.235D+00 0.768D+00
 Coeff:     -0.604D-03-0.918D-03-0.115D-01 0.928D-02 0.235D+00 0.768D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.13D-05 MaxDP=2.82D-03 DE=-1.79D-04 OVMax= 2.71D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.70D-05    CP:  1.09D+00  3.99D-01  1.02D+00  9.91D-01  1.01D+00
                    CP:  1.12D+00
 E= -2901.19533860337     Delta-E=       -0.000050416297 Rises=F Damp=F
 DIIS: error= 6.99D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19533860337     IErMin= 7 ErrMin= 6.99D-04
 ErrMax= 6.99D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.77D-05 BMatP= 1.01D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-02 0.352D-04-0.197D-01-0.344D-01-0.479D-02 0.340D+00
 Coeff-Com:  0.717D+00
 Coeff:      0.216D-02 0.352D-04-0.197D-01-0.344D-01-0.479D-02 0.340D+00
 Coeff:      0.717D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.20D-05 MaxDP=2.28D-03 DE=-5.04D-05 OVMax= 2.51D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.79D-06    CP:  1.09D+00  3.99D-01  1.02D+00  9.94D-01  1.04D+00
                    CP:  1.27D+00  1.00D+00
 E= -2901.19537018268     Delta-E=       -0.000031579306 Rises=F Damp=F
 DIIS: error= 6.40D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19537018268     IErMin= 8 ErrMin= 6.40D-04
 ErrMax= 6.40D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-05 BMatP= 3.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.575D-03 0.146D-03-0.231D-03-0.432D-02-0.566D-01-0.173D+00
 Coeff-Com:  0.744D-01 0.116D+01
 Coeff:      0.575D-03 0.146D-03-0.231D-03-0.432D-02-0.566D-01-0.173D+00
 Coeff:      0.744D-01 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=9.40D-04 DE=-3.16D-05 OVMax= 3.67D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.42D-06    CP:  1.09D+00  3.99D-01  1.02D+00  9.96D-01  1.06D+00
                    CP:  1.34D+00  1.28D+00  1.69D+00
 E= -2901.19540546277     Delta-E=       -0.000035280094 Rises=F Damp=F
 DIIS: error= 5.56D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19540546277     IErMin= 9 ErrMin= 5.56D-04
 ErrMax= 5.56D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-05 BMatP= 1.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-02-0.262D-05 0.136D-01 0.187D-01-0.225D-01-0.287D+00
 Coeff-Com: -0.446D+00 0.381D+00 0.134D+01
 Coeff:     -0.119D-02-0.262D-05 0.136D-01 0.187D-01-0.225D-01-0.287D+00
 Coeff:     -0.446D+00 0.381D+00 0.134D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.50D-05 MaxDP=1.26D-03 DE=-3.53D-05 OVMax= 5.67D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.03D-06    CP:  1.09D+00  3.99D-01  1.02D+00  9.97D-01  1.07D+00
                    CP:  1.42D+00  1.62D+00  2.87D+00  2.09D+00
 E= -2901.19544864346     Delta-E=       -0.000043180684 Rises=F Damp=F
 DIIS: error= 4.28D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19544864346     IErMin=10 ErrMin= 4.28D-04
 ErrMax= 4.28D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.99D-06 BMatP= 1.34D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.823D-03-0.819D-04 0.249D-02 0.175D-02 0.504D-01 0.175D+00
 Coeff-Com: -0.119D+00-0.128D+01 0.643D-01 0.211D+01
 Coeff:     -0.823D-03-0.819D-04 0.249D-02 0.175D-02 0.504D-01 0.175D+00
 Coeff:     -0.119D+00-0.128D+01 0.643D-01 0.211D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.73D-05 MaxDP=2.32D-03 DE=-4.32D-05 OVMax= 1.09D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.95D-05    CP:  1.09D+00  3.99D-01  1.02D+00  9.98D-01  1.09D+00
                    CP:  1.50D+00  2.12D+00  3.00D+00  3.00D+00  2.78D+00
 E= -2901.19549983056     Delta-E=       -0.000051187101 Rises=F Damp=F
 DIIS: error= 1.93D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19549983056     IErMin=11 ErrMin= 1.93D-04
 ErrMax= 1.93D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-06 BMatP= 7.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.391D-03-0.324D-04-0.791D-02-0.407D-02 0.393D-01 0.198D+00
 Coeff-Com:  0.183D+00-0.550D+00-0.717D+00 0.588D+00 0.127D+01
 Coeff:      0.391D-03-0.324D-04-0.791D-02-0.407D-02 0.393D-01 0.198D+00
 Coeff:      0.183D+00-0.550D+00-0.717D+00 0.588D+00 0.127D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.80D-05 MaxDP=1.50D-03 DE=-5.12D-05 OVMax= 7.20D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.95D-06    CP:  1.09D+00  3.99D-01  1.02D+00  1.00D+00  1.11D+00
                    CP:  1.53D+00  2.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00
 E= -2901.19551334808     Delta-E=       -0.000013517527 Rises=F Damp=F
 DIIS: error= 4.20D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19551334808     IErMin=12 ErrMin= 4.20D-05
 ErrMax= 4.20D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.89D-07 BMatP= 2.75D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.351D-03 0.303D-06-0.424D-02-0.930D-03 0.971D-02 0.481D-01
 Coeff-Com:  0.929D-01 0.564D-02-0.287D+00-0.165D+00 0.493D+00 0.807D+00
 Coeff:      0.351D-03 0.303D-06-0.424D-02-0.930D-03 0.971D-02 0.481D-01
 Coeff:      0.929D-01 0.564D-02-0.287D+00-0.165D+00 0.493D+00 0.807D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.79D-06 MaxDP=5.93D-04 DE=-1.35D-05 OVMax= 1.69D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.39D-06    CP:  1.09D+00  3.99D-01  1.02D+00  1.00D+00  1.12D+00
                    CP:  1.53D+00  2.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  1.27D+00
 E= -2901.19551435962     Delta-E=       -0.000001011537 Rises=F Damp=F
 DIIS: error= 2.47D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19551435962     IErMin=13 ErrMin= 2.47D-05
 ErrMax= 2.47D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-07 BMatP= 5.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-04 0.515D-05 0.453D-04 0.870D-03-0.261D-02-0.208D-01
 Coeff-Com: -0.667D-02 0.897D-01 0.386D-01-0.136D+00-0.770D-01 0.218D+00
 Coeff-Com:  0.896D+00
 Coeff:      0.283D-04 0.515D-05 0.453D-04 0.870D-03-0.261D-02-0.208D-01
 Coeff:     -0.667D-02 0.897D-01 0.386D-01-0.136D+00-0.770D-01 0.218D+00
 Coeff:      0.896D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.34D-06 MaxDP=8.60D-05 DE=-1.01D-06 OVMax= 4.18D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.84D-07    CP:  1.09D+00  3.99D-01  1.02D+00  1.00D+00  1.12D+00
                    CP:  1.53D+00  2.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  1.33D+00  1.16D+00
 E= -2901.19551453164     Delta-E=       -0.000000172022 Rises=F Damp=F
 DIIS: error= 2.10D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19551453164     IErMin=14 ErrMin= 2.10D-05
 ErrMax= 2.10D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.96D-08 BMatP= 1.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.605D-04 0.578D-05 0.878D-03-0.948D-06-0.241D-02-0.121D-01
 Coeff-Com: -0.223D-01 0.107D-02 0.752D-01 0.306D-01-0.154D+00-0.137D+00
 Coeff-Com:  0.434D+00 0.787D+00
 Coeff:     -0.605D-04 0.578D-05 0.878D-03-0.948D-06-0.241D-02-0.121D-01
 Coeff:     -0.223D-01 0.107D-02 0.752D-01 0.306D-01-0.154D+00-0.137D+00
 Coeff:      0.434D+00 0.787D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.52D-07 MaxDP=6.66D-05 DE=-1.72D-07 OVMax= 2.18D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.91D-07    CP:  1.09D+00  3.99D-01  1.02D+00  1.00D+00  1.12D+00
                    CP:  1.53D+00  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  1.35D+00  1.29D+00  1.37D+00
 E= -2901.19551462966     Delta-E=       -0.000000098013 Rises=F Damp=F
 DIIS: error= 1.88D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19551462966     IErMin=15 ErrMin= 1.88D-05
 ErrMax= 1.88D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.36D-08 BMatP= 7.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.919D-05-0.144D-05-0.260D-03-0.160D-03 0.180D-02 0.828D-02
 Coeff-Com:  0.563D-02-0.246D-01-0.285D-01 0.349D-01 0.511D-01-0.368D-01
 Coeff-Com: -0.348D+00-0.921D-01 0.143D+01
 Coeff:      0.919D-05-0.144D-05-0.260D-03-0.160D-03 0.180D-02 0.828D-02
 Coeff:      0.563D-02-0.246D-01-0.285D-01 0.349D-01 0.511D-01-0.368D-01
 Coeff:     -0.348D+00-0.921D-01 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.06D-07 MaxDP=9.65D-05 DE=-9.80D-08 OVMax= 2.05D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.58D-07    CP:  1.09D+00  3.99D-01  1.02D+00  1.00D+00  1.12D+00
                    CP:  1.53D+00  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00  1.36D+00  1.39D+00  1.85D+00  2.02D+00
 E= -2901.19551474259     Delta-E=       -0.000000112937 Rises=F Damp=F
 DIIS: error= 1.57D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19551474259     IErMin=16 ErrMin= 1.57D-05
 ErrMax= 1.57D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.18D-08 BMatP= 4.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-04-0.984D-05-0.765D-03 0.642D-04 0.200D-02 0.988D-02
 Coeff-Com:  0.210D-01 0.616D-02-0.710D-01-0.342D-01 0.151D+00 0.120D+00
 Coeff-Com: -0.542D+00-0.869D+00 0.489D+00 0.172D+01
 Coeff:      0.518D-04-0.984D-05-0.765D-03 0.642D-04 0.200D-02 0.988D-02
 Coeff:      0.210D-01 0.616D-02-0.710D-01-0.342D-01 0.151D+00 0.120D+00
 Coeff:     -0.542D+00-0.869D+00 0.489D+00 0.172D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=1.83D-04 DE=-1.13D-07 OVMax= 3.78D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.29D-07    CP:  1.09D+00  3.99D-01  1.02D+00  1.00D+00  1.12D+00
                    CP:  1.53D+00  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  1.38D+00  1.57D+00  2.65D+00  3.00D+00
                    CP:  2.62D+00
 E= -2901.19551490329     Delta-E=       -0.000000160700 Rises=F Damp=F
 DIIS: error= 1.00D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19551490329     IErMin=17 ErrMin= 1.00D-05
 ErrMax= 1.00D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-08 BMatP= 3.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-04-0.475D-05 0.111D-04-0.135D-03-0.195D-02-0.390D-02
 Coeff-Com:  0.636D-02 0.308D-01-0.481D-02-0.537D-01 0.152D-01 0.834D-01
 Coeff-Com:  0.994D-01-0.356D+00-0.100D+01 0.724D+00 0.147D+01
 Coeff:      0.137D-04-0.475D-05 0.111D-04-0.135D-03-0.195D-02-0.390D-02
 Coeff:      0.636D-02 0.308D-01-0.481D-02-0.537D-01 0.152D-01 0.834D-01
 Coeff:      0.994D-01-0.356D+00-0.100D+01 0.724D+00 0.147D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=2.11D-04 DE=-1.61D-07 OVMax= 4.20D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.75D-07    CP:  1.09D+00  3.99D-01  1.02D+00  1.00D+00  1.12D+00
                    CP:  1.53D+00  2.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.40D+00  1.77D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.74D+00
 E= -2901.19551500528     Delta-E=       -0.000000101992 Rises=F Damp=F
 DIIS: error= 3.51D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19551500528     IErMin=18 ErrMin= 3.51D-06
 ErrMax= 3.51D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.02D-09 BMatP= 1.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-04 0.183D-05 0.341D-03 0.684D-04-0.166D-02-0.713D-02
 Coeff-Com: -0.597D-02 0.188D-01 0.220D-01-0.197D-01-0.402D-01 0.141D-03
 Coeff-Com:  0.226D+00 0.141D+00-0.428D+00-0.387D+00 0.332D+00 0.115D+01
 Coeff:     -0.216D-04 0.183D-05 0.341D-03 0.684D-04-0.166D-02-0.713D-02
 Coeff:     -0.597D-02 0.188D-01 0.220D-01-0.197D-01-0.402D-01 0.141D-03
 Coeff:      0.226D+00 0.141D+00-0.428D+00-0.387D+00 0.332D+00 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.36D-07 MaxDP=1.05D-04 DE=-1.02D-07 OVMax= 2.01D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.90D-07    CP:  1.09D+00  3.99D-01  1.02D+00  1.00D+00  1.12D+00
                    CP:  1.53D+00  2.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.41D+00  1.85D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.60D+00
 E= -2901.19551502416     Delta-E=       -0.000000018878 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19551502416     IErMin=19 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-09 BMatP= 4.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-05 0.837D-06 0.353D-04-0.723D-04-0.291D-04 0.118D-03
 Coeff-Com: -0.121D-02-0.318D-02 0.194D-02 0.654D-02-0.745D-02-0.109D-01
 Coeff-Com:  0.490D-01 0.103D+00 0.102D+00-0.276D+00-0.253D+00 0.390D+00
 Coeff-Com:  0.898D+00
 Coeff:     -0.209D-05 0.837D-06 0.353D-04-0.723D-04-0.291D-04 0.118D-03
 Coeff:     -0.121D-02-0.318D-02 0.194D-02 0.654D-02-0.745D-02-0.109D-01
 Coeff:      0.490D-01 0.103D+00 0.102D+00-0.276D+00-0.253D+00 0.390D+00
 Coeff:      0.898D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.26D-07 MaxDP=2.53D-05 DE=-1.89D-08 OVMax= 4.86D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.87D-08    CP:  1.09D+00  3.99D-01  1.02D+00  1.00D+00  1.12D+00
                    CP:  1.53D+00  2.42D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.41D+00  1.86D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.75D+00  1.38D+00
 E= -2901.19551502617     Delta-E=       -0.000000002011 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19551502617     IErMin=20 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.79D-10 BMatP= 1.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.345D-05-0.779D-06-0.646D-04 0.991D-05 0.329D-03 0.123D-02
 Coeff-Com:  0.126D-02-0.267D-02-0.488D-02 0.235D-02 0.101D-01 0.102D-02
 Coeff-Com: -0.533D-01-0.418D-01 0.116D+00 0.808D-01-0.991D-01-0.223D+00
 Coeff-Com:  0.117D+00 0.109D+01
 Coeff:      0.345D-05-0.779D-06-0.646D-04 0.991D-05 0.329D-03 0.123D-02
 Coeff:      0.126D-02-0.267D-02-0.488D-02 0.235D-02 0.101D-01 0.102D-02
 Coeff:     -0.533D-01-0.418D-01 0.116D+00 0.808D-01-0.991D-01-0.223D+00
 Coeff:      0.117D+00 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.65D-08 MaxDP=6.35D-06 DE=-2.01D-09 OVMax= 1.32D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19551502651     Delta-E=       -0.000000000340 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19551502651     IErMin=20 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-10 BMatP= 2.79D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.864D-06-0.103D-04 0.305D-05-0.778D-05 0.632D-04 0.541D-03
 Coeff-Com:  0.586D-03-0.879D-03-0.140D-02 0.224D-02 0.243D-02-0.135D-01
 Coeff-Com: -0.276D-01-0.181D-01 0.665D-01 0.552D-01-0.932D-01-0.200D+00
 Coeff-Com:  0.314D-01 0.120D+01
 Coeff:      0.864D-06-0.103D-04 0.305D-05-0.778D-05 0.632D-04 0.541D-03
 Coeff:      0.586D-03-0.879D-03-0.140D-02 0.224D-02 0.243D-02-0.135D-01
 Coeff:     -0.276D-01-0.181D-01 0.665D-01 0.552D-01-0.932D-01-0.200D+00
 Coeff:      0.314D-01 0.120D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.08D-08 MaxDP=3.53D-06 DE=-3.40D-10 OVMax= 1.26D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.06D-08    CP:  1.00D+00
 E= -2901.19551502694     Delta-E=       -0.000000000423 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19551502694     IErMin=20 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-10 BMatP= 1.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-04-0.261D-05-0.175D-03-0.720D-03-0.337D-03 0.260D-02
 Coeff-Com:  0.189D-02-0.342D-02-0.422D-02 0.403D-02 0.314D-01 0.728D-02
 Coeff-Com: -0.116D+00-0.922D-02 0.126D+00 0.127D+00-0.205D+00-0.904D+00
 Coeff-Com:  0.382D+00 0.156D+01
 Coeff:      0.193D-04-0.261D-05-0.175D-03-0.720D-03-0.337D-03 0.260D-02
 Coeff:      0.189D-02-0.342D-02-0.422D-02 0.403D-02 0.314D-01 0.728D-02
 Coeff:     -0.116D+00-0.922D-02 0.126D+00 0.127D+00-0.205D+00-0.904D+00
 Coeff:      0.382D+00 0.156D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.27D-08 MaxDP=5.96D-06 DE=-4.23D-10 OVMax= 2.20D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.39D-08    CP:  1.00D+00  2.43D+00
 E= -2901.19551502732     Delta-E=       -0.000000000379 Rises=F Damp=F
 DIIS: error= 8.20D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19551502732     IErMin=20 ErrMin= 8.20D-07
 ErrMax= 8.20D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.18D-11 BMatP= 1.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-04 0.190D-05-0.177D-04-0.338D-03-0.780D-04 0.128D-03
 Coeff-Com:  0.410D-03-0.160D-02 0.137D-02 0.207D-01 0.243D-01-0.179D-01
 Coeff-Com: -0.570D-01-0.211D-01 0.116D+00 0.127D+00-0.239D+00-0.124D+01
 Coeff-Com:  0.401D+00 0.189D+01
 Coeff:     -0.119D-04 0.190D-05-0.177D-04-0.338D-03-0.780D-04 0.128D-03
 Coeff:      0.410D-03-0.160D-02 0.137D-02 0.207D-01 0.243D-01-0.179D-01
 Coeff:     -0.570D-01-0.211D-01 0.116D+00 0.127D+00-0.239D+00-0.124D+01
 Coeff:      0.401D+00 0.189D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.93D-08 MaxDP=9.45D-06 DE=-3.79D-10 OVMax= 3.52D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.89D-08    CP:  1.00D+00  3.00D+00  2.59D+00
 E= -2901.19551502772     Delta-E=       -0.000000000405 Rises=F Damp=F
 DIIS: error= 2.21D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19551502772     IErMin=20 ErrMin= 2.21D-07
 ErrMax= 2.21D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-11 BMatP= 6.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.642D-05 0.350D-04-0.484D-04-0.134D-03-0.214D-03 0.311D-03
 Coeff-Com:  0.520D-03-0.405D-03-0.309D-02 0.156D-02 0.250D-01-0.869D-02
 Coeff-Com: -0.356D-01-0.171D-02 0.713D-01 0.177D+00-0.432D+00-0.257D+00
 Coeff-Com:  0.478D+00 0.985D+00
 Coeff:      0.642D-05 0.350D-04-0.484D-04-0.134D-03-0.214D-03 0.311D-03
 Coeff:      0.520D-03-0.405D-03-0.309D-02 0.156D-02 0.250D-01-0.869D-02
 Coeff:     -0.356D-01-0.171D-02 0.713D-01 0.177D+00-0.432D+00-0.257D+00
 Coeff:      0.478D+00 0.985D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.95D-08 MaxDP=2.86D-06 DE=-4.05D-10 OVMax= 9.92D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.84D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.36D+00
 E= -2901.19551502788     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 8.87D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19551502788     IErMin=20 ErrMin= 8.87D-08
 ErrMax= 8.87D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-12 BMatP= 1.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.433D-04 0.900D-04-0.110D-03-0.132D-03 0.117D-03 0.565D-03
 Coeff-Com: -0.633D-03-0.646D-02-0.550D-02 0.141D-01 0.111D-01-0.794D-02
 Coeff-Com: -0.295D-01-0.862D-02 0.125D+00 0.149D+00-0.181D+00-0.297D+00
 Coeff-Com:  0.365D+00 0.872D+00
 Coeff:      0.433D-04 0.900D-04-0.110D-03-0.132D-03 0.117D-03 0.565D-03
 Coeff:     -0.633D-03-0.646D-02-0.550D-02 0.141D-01 0.111D-01-0.794D-02
 Coeff:     -0.295D-01-0.862D-02 0.125D+00 0.149D+00-0.181D+00-0.297D+00
 Coeff:      0.365D+00 0.872D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.73D-09 MaxDP=1.31D-06 DE=-1.56D-10 OVMax= 2.54D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.29D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.45D+00  1.38D+00
 E= -2901.19551502787     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 8.53D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19551502788     IErMin=20 ErrMin= 8.53D-08
 ErrMax= 8.53D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-12 BMatP= 4.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-04 0.100D-04 0.387D-04-0.295D-04-0.152D-03 0.624D-04
 Coeff-Com:  0.739D-03-0.323D-03-0.755D-02 0.273D-02 0.103D-01 0.541D-03
 Coeff-Com: -0.178D-01-0.446D-01 0.118D+00 0.580D-01-0.139D+00-0.245D+00
 Coeff-Com:  0.665D-01 0.120D+01
 Coeff:      0.158D-04 0.100D-04 0.387D-04-0.295D-04-0.152D-03 0.624D-04
 Coeff:      0.739D-03-0.323D-03-0.755D-02 0.273D-02 0.103D-01 0.541D-03
 Coeff:     -0.178D-01-0.446D-01 0.118D+00 0.580D-01-0.139D+00-0.245D+00
 Coeff:      0.665D-01 0.120D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.85D-09 MaxDP=3.75D-07 DE= 4.55D-12 OVMax= 1.26D-06

 Error on total polarization charges =  0.01159
 SCF Done:  E(UBHandHLYP) =  -2901.19551503     A.U. after   26 cycles
            NFock= 26  Conv=0.48D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896915789152D+03 PE=-1.069878646789D+04 EE= 2.978990144493D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Mar  4 19:10:26 2021, MaxMem=   805306368 cpu:      7163.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     250
 Leave Link  701 at Thu Mar  4 19:10:35 2021, MaxMem=   805306368 cpu:        33.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 19:10:35 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 19:12:49 2021, MaxMem=   805306368 cpu:       536.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.01258415D+00-5.26475138D+00 2.93745381D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002575738   -0.004710746    0.001183573
      2        6          -0.004532733    0.000985775    0.000853572
      3        1          -0.003069535   -0.001422947    0.001672741
      4        1           0.000595474    0.001212338    0.002275515
      5        1           0.002814067   -0.001326002    0.000027638
      6        1           0.001278740    0.002871146   -0.001152386
      7        6           0.000390654    0.002362652   -0.000135140
      8        6          -0.001146531   -0.000318947   -0.005396998
      9        1          -0.000222163    0.000006455   -0.000325206
     10        1           0.000593014    0.001511964   -0.000042310
     11        1           0.000465445    0.000432824   -0.000038846
     12        6          -0.005933532   -0.003792425    0.016503507
     13        7           0.003360268   -0.001231149    0.000740012
     14        1          -0.000498713   -0.000849583   -0.000950575
     15        8           0.003283499    0.001494733   -0.003619749
     16        1           0.000107277   -0.000820081   -0.000816321
     17        8          -0.000426857    0.002468869   -0.006736205
     18       29           0.000413751   -0.002796189   -0.000075479
     19       17           0.000548207    0.000383420   -0.000191850
     20        8           0.002394904   -0.004278585   -0.004386639
     21        8           0.004414599   -0.006835028   -0.001136147
     22        1           0.000180667    0.003250125    0.002210733
     23        1           0.000309866    0.000876373   -0.000141014
     24        1          -0.000393219    0.001882588    0.000069204
     25        1          -0.005558464    0.002079096   -0.000717889
     26        1          -0.001237793    0.002082510    0.001247536
     27        1          -0.002696784    0.000958802    0.004358366
     28        7           0.003536368    0.004189668    0.005650871
     29        6          -0.010219798    0.001502491   -0.006451541
     30        8           0.004727837   -0.001060755    0.005095304
     31        8           0.004173388   -0.000118633   -0.002639843
     32        1           0.003354502   -0.001829931    0.000434123
     33        1           0.001314927   -0.000309701   -0.004685621
     34        1           0.000987224    0.001528688   -0.000874168
     35        1          -0.000732817   -0.000379817   -0.001808766
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.016503507 RMS     0.003223191
 Leave Link  716 at Thu Mar  4 19:12:49 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.017052992 RMS     0.002907594
 Search for a local minimum.
 Step number  20 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29076D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
 DE=  4.59D-03 DEPred=-4.32D-04 R=-1.06D+01
 Trust test=-1.06D+01 RLast= 4.93D-01 DXMaxT set to 8.87D-02
 ITU= -1  0  0  0  0  0  0  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.96311.
 Iteration  1 RMS(Cart)=  0.25308603 RMS(Int)=  0.01301618
 Iteration  2 RMS(Cart)=  0.04852973 RMS(Int)=  0.00034999
 Iteration  3 RMS(Cart)=  0.00110147 RMS(Int)=  0.00002292
 Iteration  4 RMS(Cart)=  0.00000068 RMS(Int)=  0.00002292
 ITry= 1 IFail=0 DXMaxC= 9.90D-01 DCOld= 1.00D+10 DXMaxT= 8.87D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89715  -0.00582  -0.02397   0.00000  -0.02397   2.87318
    R2        2.03881   0.00340   0.00768   0.00000   0.00768   2.04649
    R3        2.05156  -0.00218  -0.00535   0.00000  -0.00535   2.04622
    R4        2.04710   0.00018   0.00105   0.00000   0.00105   2.04814
    R5        2.05432  -0.00234  -0.00425   0.00000  -0.00425   2.05006
    R6        2.81594  -0.00289  -0.00015   0.00000  -0.00015   2.81580
    R7        2.86039   0.00119   0.00285   0.00000   0.00285   2.86324
    R8        2.86775   0.00408   0.01002   0.00000   0.01002   2.87777
    R9        2.04936   0.00030   0.00095   0.00000   0.00095   2.05031
   R10        2.04766   0.00078   0.00247   0.00000   0.00247   2.05013
   R11        2.04665   0.00010   0.00040   0.00000   0.00040   2.04706
   R12        2.87447  -0.00151  -0.00330   0.00000  -0.00330   2.87117
   R13        2.78740  -0.00341  -0.00813   0.00000  -0.00813   2.77926
   R14        2.05497  -0.00108  -0.00127   0.00000  -0.00127   2.05370
   R15        2.47669   0.00276   0.00268   0.00000   0.00268   2.47937
   R16        2.27340  -0.00099  -0.00059   0.00000  -0.00059   2.27281
   R17        3.82252   0.00373   0.02999   0.00000   0.02999   3.85251
   R18        1.90923   0.00024   0.00107   0.00000   0.00107   1.91031
   R19        1.90352   0.00158   0.00290   0.00000   0.00290   1.90641
   R20        1.80823  -0.00085  -0.00175   0.00000  -0.00175   1.80647
   R21        4.27969  -0.00054  -0.00670   0.00000  -0.00670   4.27299
   R22        3.91006   0.00076   0.02126   0.00000   0.02126   3.93132
   R23        3.93172  -0.00011   0.00512   0.00000   0.00512   3.93684
   R24        1.80882  -0.00110  -0.00166   0.00000  -0.00166   1.80716
   R25        1.79840   0.00424   0.00792   0.00000   0.00792   1.80633
   R26        1.81346  -0.00377  -0.00736   0.00000  -0.00736   1.80610
   R27        1.80440   0.00464   0.00904   0.00000   0.00904   1.81344
   R28        3.80599  -0.00127  -0.00776   0.00000  -0.00776   3.79823
   R29        1.92340  -0.00258  -0.00513   0.00000  -0.00513   1.91827
   R30        1.91889   0.00105   0.00024   0.00000   0.00024   1.91913
   R31        1.92132  -0.00060  -0.00194   0.00000  -0.00194   1.91938
   R32        2.24669   0.00693   0.01491   0.00000   0.01491   2.26160
   R33        2.49378   0.00260  -0.00817   0.00000  -0.00817   2.48561
   R34        1.81347  -0.00313  -0.00360   0.00000  -0.00360   1.80987
    A1        1.92600  -0.00151  -0.01314   0.00000  -0.01314   1.91287
    A2        1.91248   0.00225   0.01383   0.00000   0.01383   1.92630
    A3        1.96975  -0.00391  -0.02214   0.00000  -0.02213   1.94762
    A4        1.85602   0.00064   0.01524   0.00000   0.01524   1.87126
    A5        1.89008   0.00273   0.01735   0.00000   0.01736   1.90744
    A6        1.90587   0.00007  -0.00923   0.00000  -0.00923   1.89664
    A7        1.93274  -0.00158  -0.00517   0.00000  -0.00516   1.92758
    A8        1.96410  -0.00523  -0.03316   0.00000  -0.03318   1.93092
    A9        1.93005   0.00911   0.06190   0.00000   0.06192   1.99197
   A10        1.83397   0.00466   0.02126   0.00000   0.02127   1.85524
   A11        1.89688  -0.00143  -0.01319   0.00000  -0.01318   1.88370
   A12        1.90274  -0.00587  -0.03443   0.00000  -0.03445   1.86829
   A13        1.94399  -0.00043  -0.00022   0.00000  -0.00022   1.94377
   A14        1.94477   0.00173   0.01036   0.00000   0.01036   1.95513
   A15        1.90806   0.00040  -0.00311   0.00000  -0.00311   1.90495
   A16        1.89496  -0.00038   0.00198   0.00000   0.00198   1.89694
   A17        1.89906  -0.00021  -0.00177   0.00000  -0.00177   1.89729
   A18        1.87106  -0.00119  -0.00781   0.00000  -0.00781   1.86325
   A19        1.97481   0.00334   0.01560   0.00000   0.01560   1.99041
   A20        1.95830   0.00131   0.00664   0.00000   0.00663   1.96493
   A21        1.91448  -0.00096  -0.00413   0.00000  -0.00413   1.91035
   A22        1.89834  -0.00422  -0.01697   0.00000  -0.01697   1.88138
   A23        1.83317   0.00009   0.00221   0.00000   0.00221   1.83538
   A24        1.87829   0.00022  -0.00469   0.00000  -0.00468   1.87361
   A25        2.05625   0.00219   0.00914   0.00000   0.00920   2.06546
   A26        2.13269  -0.00225  -0.00253   0.00000  -0.00246   2.13023
   A27        2.08490   0.00083   0.00189   0.00000   0.00196   2.08686
   A28        1.99412  -0.00066  -0.00056   0.00000  -0.00056   1.99356
   A29        1.91660  -0.00028  -0.00228   0.00000  -0.00228   1.91432
   A30        1.90427  -0.00015   0.00288   0.00000   0.00288   1.90715
   A31        1.82283   0.00091   0.00792   0.00000   0.00792   1.83075
   A32        1.96356   0.00056  -0.00210   0.00000  -0.00210   1.96146
   A33        1.85568  -0.00035  -0.00631   0.00000  -0.00631   1.84937
   A34        1.97929   0.00070  -0.00361   0.00000  -0.00361   1.97568
   A35        1.53159   0.00170   0.01410   0.00000   0.01411   1.54570
   A36        1.49170   0.00173   0.02553   0.00000   0.02554   1.51724
   A37        1.60696  -0.00158  -0.01608   0.00000  -0.01608   1.59088
   A38        1.66001  -0.00178  -0.02208   0.00000  -0.02208   1.63793
   A39        1.93025   0.00157   0.01133   0.00000   0.01133   1.94158
   A40        2.06667   0.00258   0.01959   0.00000   0.01959   2.08626
   A41        1.88871  -0.00261  -0.02579   0.00000  -0.02580   1.86292
   A42        1.99397  -0.00151  -0.00577   0.00000  -0.00577   1.98820
   A43        1.98833  -0.00540  -0.01016   0.00000  -0.01016   1.97817
   A44        1.85198   0.00482   0.01171   0.00000   0.01172   1.86370
   A45        2.60569  -0.00736  -0.01490   0.00000  -0.01490   2.59079
   A46        1.96738  -0.00471  -0.03326   0.00000  -0.03326   1.93412
   A47        1.96041  -0.00067  -0.00593   0.00000  -0.00593   1.95448
   A48        1.95311  -0.00088  -0.00509   0.00000  -0.00509   1.94802
   A49        1.85597   0.00312   0.02122   0.00000   0.02122   1.87719
   A50        1.87184   0.00217   0.01033   0.00000   0.01034   1.88218
   A51        1.84742   0.00163   0.01668   0.00000   0.01668   1.86411
   A52        2.17755  -0.00945  -0.04712   0.00000  -0.04711   2.13044
   A53        1.98625   0.01705   0.06335   0.00000   0.06336   2.04961
   A54        2.11916  -0.00758  -0.01611   0.00000  -0.01611   2.10305
   A55        1.99678  -0.00480   0.00130   0.00000   0.00145   1.99823
   A56        2.23995   0.00057   0.02177   0.00000   0.02192   2.26187
   A57        1.99768   0.00445   0.01274   0.00000   0.01289   2.01058
   A58        3.15171  -0.00005   0.00345   0.00000   0.00346   3.15517
   A59        3.26697  -0.00336  -0.03816   0.00000  -0.03816   3.22882
   A60        3.04426   0.00052   0.01751   0.00000   0.01751   3.06177
   A61        3.07477  -0.00123  -0.03660   0.00000  -0.03661   3.03816
    D1        1.05027   0.00004  -0.01007   0.00000  -0.01006   1.04021
    D2       -0.99657  -0.00142  -0.01244   0.00000  -0.01242  -1.00899
    D3       -3.12916   0.00323   0.01199   0.00000   0.01198  -3.11718
    D4       -0.98778  -0.00119  -0.02908   0.00000  -0.02907  -1.01685
    D5       -3.03462  -0.00265  -0.03144   0.00000  -0.03143  -3.06605
    D6        1.11597   0.00200  -0.00701   0.00000  -0.00703   1.10895
    D7       -3.11562  -0.00023  -0.01204   0.00000  -0.01204  -3.12767
    D8        1.12072  -0.00170  -0.01441   0.00000  -0.01440   1.10632
    D9       -1.01187   0.00295   0.01002   0.00000   0.01000  -1.00187
   D10        1.13320  -0.00148   0.00982   0.00000   0.00983   1.14304
   D11       -0.96310  -0.00167   0.01002   0.00000   0.01003  -0.95307
   D12       -3.03834  -0.00269  -0.00373   0.00000  -0.00372  -3.04206
   D13       -0.97142   0.00038   0.02131   0.00000   0.02131  -0.95011
   D14       -3.06772   0.00019   0.02151   0.00000   0.02151  -3.04621
   D15        1.14023  -0.00083   0.00775   0.00000   0.00775   1.14798
   D16       -3.00203   0.00239   0.04209   0.00000   0.04207  -2.95996
   D17        1.18485   0.00219   0.04229   0.00000   0.04228   1.22713
   D18       -0.89038   0.00118   0.02853   0.00000   0.02852  -0.86187
   D19        2.02816  -0.00235   0.07755   0.00000   0.07757   2.10572
   D20       -1.09092  -0.00338   0.04107   0.00000   0.04108  -1.04984
   D21       -2.13001   0.00050   0.10232   0.00000   0.10233  -2.02768
   D22        1.03410  -0.00053   0.06584   0.00000   0.06584   1.09994
   D23       -0.14001   0.00217   0.10306   0.00000   0.10305  -0.03696
   D24        3.02410   0.00114   0.06658   0.00000   0.06656   3.09066
   D25        1.01258  -0.00099   0.00133   0.00000   0.00133   1.01391
   D26       -1.14346   0.00103   0.00664   0.00000   0.00664  -1.13682
   D27        3.05307   0.00055   0.01106   0.00000   0.01106   3.06413
   D28       -1.10637  -0.00141  -0.00838   0.00000  -0.00838  -1.11475
   D29        3.02077   0.00060  -0.00307   0.00000  -0.00307   3.01770
   D30        0.93412   0.00013   0.00135   0.00000   0.00135   0.93547
   D31        3.11183  -0.00125  -0.00305   0.00000  -0.00305   3.10878
   D32        0.95579   0.00076   0.00226   0.00000   0.00226   0.95805
   D33       -1.13087   0.00029   0.00669   0.00000   0.00669  -1.12419
   D34        0.83475  -0.00281  -0.08006   0.00000  -0.08006   0.75469
   D35       -2.45415   0.00333   0.02866   0.00000   0.02866  -2.42550
   D36        3.02343  -0.00192  -0.07330   0.00000  -0.07330   2.95013
   D37       -0.26548   0.00421   0.03541   0.00000   0.03542  -0.23006
   D38       -1.25304  -0.00354  -0.08519   0.00000  -0.08519  -1.33823
   D39        1.74124   0.00259   0.02352   0.00000   0.02352   1.76477
   D40        2.74364   0.00114   0.02138   0.00000   0.02138   2.76502
   D41        0.70264   0.00060   0.01327   0.00000   0.01328   0.71592
   D42       -1.32481   0.00126   0.02050   0.00000   0.02050  -1.30431
   D43        0.54535  -0.00096   0.00924   0.00000   0.00923   0.55459
   D44       -1.49564  -0.00151   0.00113   0.00000   0.00113  -1.49451
   D45        2.76009  -0.00085   0.00836   0.00000   0.00836   2.76844
   D46       -1.43186   0.00090   0.01718   0.00000   0.01718  -1.41469
   D47        2.81033   0.00035   0.00908   0.00000   0.00908   2.81940
   D48        0.78287   0.00102   0.01630   0.00000   0.01630   0.79917
   D49       -0.09299   0.00225   0.05071   0.00000   0.05071  -0.04228
   D50       -3.09144  -0.00344  -0.05483   0.00000  -0.05482   3.13693
   D51        1.10200   0.00037   0.00500   0.00000   0.00499   1.10699
   D52       -2.11828  -0.00046  -0.02640   0.00000  -0.02639  -2.14467
   D53       -3.08688   0.00027   0.00719   0.00000   0.00718  -3.07969
   D54       -0.02397  -0.00056  -0.02421   0.00000  -0.02420  -0.04817
   D55       -1.08173   0.00065   0.00328   0.00000   0.00327  -1.07846
   D56        1.98118  -0.00018  -0.02812   0.00000  -0.02811   1.95306
   D57       -2.89533  -0.00090  -0.00215   0.00000  -0.00216  -2.89749
   D58        1.19472  -0.00084   0.00711   0.00000   0.00712   1.20183
   D59        0.14873  -0.00039   0.01469   0.00000   0.01468   0.16341
   D60       -2.04441  -0.00033   0.02395   0.00000   0.02396  -2.02045
   D61       -0.50824   0.00062   0.00751   0.00000   0.00752  -0.50072
   D62        1.65734  -0.00037  -0.01030   0.00000  -0.01031   1.64704
   D63       -2.71158   0.00183   0.03689   0.00000   0.03689  -2.67468
   D64       -0.54600   0.00084   0.01908   0.00000   0.01907  -0.52693
   D65        2.40092   0.00110   0.00572   0.00000   0.00572   2.40664
   D66       -1.74963   0.00205   0.00881   0.00000   0.00882  -1.74082
   D67       -0.64334   0.00058  -0.01178   0.00000  -0.01179  -0.65513
   D68        1.48929   0.00153  -0.00870   0.00000  -0.00869   1.48060
   D69        0.12253   0.00570   0.06685   0.00000   0.06684   0.18937
   D70        2.33153   0.00372   0.06130   0.00000   0.06131   2.39284
   D71       -0.26837   0.00448   0.17544   0.00000   0.17542  -0.09295
   D72       -3.05759   0.00299   0.00264   0.00000   0.00266  -3.05492
   D73       -2.82841  -0.00016  -0.17394   0.00000  -0.17395  -3.00236
   D74        0.01123   0.00062  -0.02473   0.00000  -0.02473  -0.01351
   D75        0.33486  -0.00111  -0.20938   0.00000  -0.20937   0.12549
   D76       -3.10869  -0.00034  -0.06016   0.00000  -0.06015   3.11435
         Item               Value     Threshold  Converged?
 Maximum Force            0.017053     0.000450     NO 
 RMS     Force            0.002908     0.000300     NO 
 Maximum Displacement     0.989571     0.001800     NO 
 RMS     Displacement     0.290778     0.001200     NO 
 Predicted change in Energy=-4.714458D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 19:12:49 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.848216    1.631061   -0.367360
      2          6           0       -4.114841    0.416589    0.179363
      3          1           0       -5.827247    1.700666    0.090295
      4          1           0       -4.999833    1.530807   -1.434807
      5          1           0       -4.299247    2.546475   -0.179375
      6          1           0       -4.673045   -0.489531   -0.030988
      7          6           0        3.138358    2.857809   -0.283365
      8          6           0        2.528431    1.594187    0.308519
      9          1           0        3.268403    2.768688   -1.356826
     10          1           0        4.097652    3.094766    0.164490
     11          1           0        2.483551    3.696735   -0.081191
     12          6           0        3.338751    0.335452    0.048878
     13          7           0        1.157822    1.352440   -0.166889
     14          1           0        2.484702    1.685888    1.390531
     15          8           0        4.641773    0.393128    0.191066
     16          1           0        4.957521    1.266434    0.417934
     17          8           0        2.819120   -0.709577   -0.241694
     18         29           0        0.544385   -0.584642   -0.000916
     19         17           0        0.040266   -2.781244    0.182655
     20          8           0        0.731148   -0.411936    2.063836
     21          8           0        0.190752   -0.531129   -2.053273
     22          1           0        0.471731   -1.319053   -2.515521
     23          1           0        1.098392    1.560110   -1.154432
     24          1           0        0.528672    1.995143    0.290102
     25          1           0       -0.732293   -0.393205   -2.276564
     26          1           0        0.708547   -1.269358    2.486735
     27          1           0        0.126062    0.149040    2.546388
     28          7           0       -3.995038    0.499157    1.662297
     29          6           0       -2.714004    0.239592   -0.370216
     30          8           0       -1.750299    0.225027    0.339260
     31          8           0       -2.588231    0.083971   -1.670234
     32          1           0       -3.409843    0.084968   -2.162392
     33          1           0       -4.908733    0.447136    2.101493
     34          1           0       -3.560629    1.367207    1.960860
     35          1           0       -3.427420   -0.256460    2.034433
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520424   0.000000
     3  H    1.082957   2.142224   0.000000
     4  H    1.082812   2.151798   1.743388   0.000000
     5  H    1.083830   2.167744   1.767173   1.760259   0.000000
     6  H    2.154239   1.084847   2.478680   2.481786   3.062528
     7  C    8.080676   7.666979   9.047689   8.325677   7.444845
     8  C    7.407637   6.748072   8.359205   7.727739   6.911012
     9  H    8.255467   7.899653   9.271768   8.360750   7.661925
    10  H    9.080410   8.638164  10.022607   9.368455   8.421804
    11  H    7.622578   7.373331   8.548863   7.907246   6.880340
    12  C    8.299295   7.455175   9.267203   8.553489   7.954857
    13  N    6.015839   5.366254   6.998472   6.289368   5.586187
    14  H    7.540881   6.828764   8.413046   8.001553   7.016209
    15  O    9.586668   8.756652  10.550838   9.843695   9.204128
    16  H    9.843887   9.115202  10.798479  10.131705   9.363923
    17  O    8.017632   7.037425   8.982158   8.220636   7.827957
    18  Cu   5.841555   4.768998   6.769686   6.104876   5.770313
    19  Cl   6.608192   5.243191   7.384020   6.827339   6.880918
    20  O    6.419802   5.265103   7.167322   6.989914   6.252126
    21  O    5.736599   4.941756   6.766986   5.619275   5.757016
    22  H    6.451326   5.595667   7.455609   6.263198   6.569789
    23  H    5.998888   5.501312   7.038009   6.104737   5.572985
    24  H    5.429156   4.905742   6.365874   5.809929   4.881924
    25  H    4.968252   4.257812   5.995404   4.756287   5.075734
    26  H    6.887373   5.606376   7.568393   7.470275   6.837158
    27  H    5.952290   4.864118   6.624336   6.635811   5.723709
    28  N    2.475607   1.490055   2.696629   3.415548   2.770526
    29  C    2.547755   1.515159   3.469739   2.832949   2.805553
    30  O    3.474670   2.377671   4.342925   3.925792   3.486436
    31  O    3.032903   2.421194   4.025468   2.822159   3.348756
    32  H    2.771545   2.467957   3.678168   2.268898   3.283659
    33  H    2.738718   2.079851   2.541638   3.699737   3.159281
    34  H    2.673594   2.093934   2.957662   3.691697   2.552809
    35  H    3.368977   2.089696   3.656390   4.207426   3.676612
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.502141   0.000000
     8  C    7.504558   1.522853   0.000000
     9  H    8.685645   1.084975   2.168037   0.000000
    10  H    9.476841   1.084882   2.175991   1.763061   0.000000
    11  H    8.291212   1.083256   2.138830   1.761961   1.740129
    12  C    8.054555   2.552024   1.519357   2.810976   2.864107
    13  N    6.116399   2.490427   1.470722   2.806467   3.433382
    14  H    7.614887   2.145366   1.086771   3.055260   2.467736
    15  O    9.359178   2.925747   2.433629   3.150460   2.756015
    16  H    9.799630   2.516675   2.453543   2.873963   2.036273
    17  O    7.498356   3.581885   2.386329   3.680177   4.033938
    18  Cu   5.218383   4.319600   2.963019   4.528089   5.117725
    19  Cl   5.245273   6.450912   5.034998   6.602470   7.140743
    20  O    5.796517   4.689909   3.214948   5.315539   5.218987
    21  O    5.267626   4.827614   3.944587   4.565716   5.773166
    22  H    5.773191   5.435034   4.548866   5.086607   6.309640
    23  H    6.226767   2.569872   2.046069   2.492102   3.618050
    24  H    5.773608   2.807761   2.039642   3.288901   3.736652
    25  H    4.536674   5.433588   4.611367   5.181607   6.438405
    26  H    5.992377   5.532717   4.031934   6.134463   5.993700
    27  H    5.484711   4.941545   3.587184   5.654374   5.488558
    28  N    2.074707   7.761069   6.751848   8.186785   8.629730
    29  C    2.117672   6.411922   5.456990   6.569545   7.405173
    30  O    3.031521   5.587323   4.492558   5.876588   6.516477
    31  O    2.713389   6.512405   5.690031   6.450279   7.558580
    32  H    2.543347   7.355156   6.606530   7.242255   8.416397
    33  H    2.341018   8.732386   7.735754   9.176880   9.585244
    34  H    2.941497   7.220448   6.313351   7.720548   8.053612
    35  H    2.423194   7.627601   6.471154   8.092354   8.447136
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.470808   0.000000
    13  N    2.694553   2.416044   0.000000
    14  H    2.491882   2.086410   2.073007   0.000000
    15  O    3.955485   1.312024   3.631297   2.786197   0.000000
    16  H    3.503715   1.903508   3.845403   2.690115   0.955944
    17  O    4.421985   1.202721   2.649041   2.917918   2.173776
    18  Cu   4.700744   2.942370   2.038661   3.294885   4.216809
    19  Cl   6.928453   4.540011   4.296331   5.233498   5.590221
    20  O    4.955122   3.379089   2.875971   2.815876   4.410032
    21  O    5.198159   3.883285   2.835753   4.694375   5.069802
    22  H    5.927184   4.187283   3.622660   5.323436   5.257987
    23  H    2.763273   2.822579   1.010890   2.900778   3.965824
    24  H    2.618173   3.272508   1.008830   2.265533   4.415185
    25  H    5.647028   4.744684   3.327242   5.302761   5.965576
    26  H    5.865745   3.928936   3.757313   3.617993   4.848115
    27  H    5.004805   4.073534   3.142384   3.043205   5.098899
    28  N    7.432118   7.510951   5.534075   6.593120   8.761864
    29  C    6.248996   6.068005   4.033710   5.676139   7.378758
    30  O    5.491358   5.098525   3.159813   4.601578   6.395999
    31  O    6.426515   6.176384   4.231073   6.137514   7.472147
    32  H    7.218611   7.106053   5.143159   7.066249   8.394179
    33  H    8.364799   8.499806   6.539742   7.530130   9.739856
    34  H    6.791817   7.233370   5.176033   6.080532   8.447508
    35  H    7.419110   7.076289   5.334682   6.256238   8.302520
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985380   0.000000
    18  Cu   4.803925   2.290852   0.000000
    19  Cl   6.373261   3.491977   2.261171   0.000000
    20  O    4.836129   3.124690   2.080363   3.103189   0.000000
    21  O    5.662171   3.197183   2.083287   3.175695   4.154133
    22  H    5.950816   3.324452   2.620663   3.099084   4.675540
    23  H    4.177495   2.990899   2.497495   4.664202   3.792240
    24  H    4.490219   3.583918   2.596195   4.802494   2.996858
    25  H    6.510661   4.105280   2.616319   3.513878   4.580512
    26  H    5.363205   3.494596   2.585381   2.835698   0.956309
    27  H    5.396470   3.970288   2.683662   3.765788   0.955866
    28  N    9.071134   7.177672   4.954519   5.406852   4.829924
    29  C    7.779967   5.615416   3.381249   4.125181   4.268276
    30  O    6.788636   4.700062   2.457002   3.502616   3.088279
    31  O    7.918147   5.648884   3.612056   4.307163   5.020706
    32  H    8.835538   6.566609   4.555905   5.061390   5.937654
    33  H   10.042340   8.157709   5.934744   6.212645   5.705058
    34  H    8.657347   7.061549   4.950699   5.773916   4.647076
    35  H    8.674071   6.663732   4.474995   4.672094   4.161578
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955745   0.000000
    23  H    2.450511   3.245743   0.000000
    24  H    3.462317   4.342656   1.612611   0.000000
    25  H    0.959633   1.537521   2.902762   3.725857   0.000000
    26  H    4.628689   5.008105   4.627738   3.938847   5.052987
    27  H    4.650128   5.281829   4.078310   2.942961   4.928658
    28  N    5.691027   6.380602   5.916300   4.958310   5.191959
    29  C    3.444459   4.144951   4.110125   3.746055   2.821661
    30  O    3.172328   3.933368   3.482614   2.886076   2.874210
    31  O    2.871901   3.470786   4.004526   4.148564   2.009935
    32  H    3.654554   4.142776   4.849351   5.017509   2.722307
    33  H    6.650100   7.306547   6.922810   5.936567   6.108699
    34  H    5.812900   6.596508   5.607917   4.461851   5.390204
    35  H    5.465890   6.085604   5.826813   4.874737   5.085971
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534503   0.000000
    28  N    5.092254   4.229381   0.000000
    29  C    4.706693   4.071947   2.416512   0.000000
    30  O    3.590371   2.897916   2.620005   1.196786   0.000000
    31  O    5.475458   5.015130   3.641051   1.315327   2.181765
    32  H    6.356864   5.888917   3.891305   1.928729   3.005323
    33  H    5.886306   5.063196   1.015105   3.311986   3.623603
    34  H    5.045185   3.926635   1.015561   2.724373   2.685415
    35  H    4.282144   3.612998   1.015693   2.556828   2.432730
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957740   0.000000
    33  H    4.443258   4.534154   0.000000
    34  H    3.972040   4.320658   1.638198   0.000000
    35  H    3.813751   4.210728   1.641290   1.630783   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.27D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.811907   -1.681303   -0.308336
      2          6           0        4.093630   -0.434482    0.182790
      3          1           0        5.790549   -1.741621    0.151466
      4          1           0        4.963520   -1.631688   -1.379332
      5          1           0        4.252301   -2.580570   -0.078447
      6          1           0        4.662335    0.454370   -0.069021
      7          6           0       -3.188591   -2.807586   -0.163907
      8          6           0       -2.563026   -1.525631    0.369329
      9          1           0       -3.318758   -2.766006   -1.240243
     10          1           0       -4.150137   -3.012395    0.294841
     11          1           0       -2.543581   -3.644160    0.075983
     12          6           0       -3.358610   -0.270483    0.052955
     13          7           0       -1.190168   -1.322200   -0.117395
     14          1           0       -2.519190   -1.568367    1.454375
     15          8           0       -4.662066   -0.306062    0.198365
     16          1           0       -4.987924   -1.164274    0.465043
     17          8           0       -2.826913    0.753924   -0.285315
     18         29           0       -0.553558    0.612983   -0.040371
     19         17           0       -0.023154    2.809504    0.042447
     20          8           0       -0.740071    0.536934    2.030218
     21          8           0       -0.202864    0.461639   -2.088345
     22          1           0       -0.474968    1.230941   -2.585922
     23          1           0       -1.134307   -1.575420   -1.094461
     24          1           0       -0.568197   -1.950835    0.368104
     25          1           0        0.718228    0.302668   -2.305629
     26          1           0       -0.706806    1.412434    2.413521
     27          1           0       -0.141161   -0.008611    2.537534
     28          7           0        3.974500   -0.447846    1.668016
     29          6           0        2.694389   -0.266056   -0.373503
     30          8           0        1.731713   -0.207631    0.335114
     31          8           0        2.569033   -0.168442   -1.679199
     32          1           0        3.390027   -0.201701   -2.171263
     33          1           0        4.889236   -0.386737    2.103861
     34          1           0        3.530133   -1.296122    2.006140
     35          1           0        3.416320    0.330684    2.005591
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6003597      0.2191343      0.1949822
 Leave Link  202 at Thu Mar  4 19:12:49 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.2858010574 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2623
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.83D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       5.49%
 GePol: Cavity surface area                          =    349.292 Ang**2
 GePol: Cavity volume                                =    366.264 Ang**3
 Leave Link  301 at Thu Mar  4 19:12:49 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.93D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 19:12:50 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 19:12:51 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.003526   -0.000201    0.000636 Ang=   0.41 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.994926   -0.099571    0.002620   -0.014141 Ang= -11.55 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.69D-02
 Max alpha theta=  9.198 degrees.
 Max  beta theta=  9.213 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Mar  4 19:12:52 2021, MaxMem=   805306368 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20640387.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2606.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.48D-15 for   1809    245.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.44D-15 for   2606.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.92D-10 for   2619   1716.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.44D-15 for   1302.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.07D-15 for   1749    152.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    490.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.10D-16 for   2581    212.
 E= -2901.20009691650    
 DIIS: error= 8.47D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20009691650     IErMin= 1 ErrMin= 8.47D-05
 ErrMax= 8.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 3.18D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   103.251 Goal=   None    Shift=    0.000
 Gap=   324.268 Goal=   None    Shift=    0.000
 RMSDP=6.61D-05 MaxDP=9.23D-03              OVMax= 6.01D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.86D-05    CP:  1.00D+00
 E= -2901.20010628492     Delta-E=       -0.000009368420 Rises=F Damp=F
 DIIS: error= 3.05D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20010628492     IErMin= 2 ErrMin= 3.05D-05
 ErrMax= 3.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 3.18D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D+00 0.879D+00
 Coeff:      0.121D+00 0.879D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.86D-06 MaxDP=4.32D-04 DE=-9.37D-06 OVMax= 2.59D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.26D-06    CP:  1.00D+00  1.04D+00
 E= -2901.20010656983     Delta-E=       -0.000000284915 Rises=F Damp=F
 DIIS: error= 3.59D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20010656983     IErMin= 2 ErrMin= 3.05D-05
 ErrMax= 3.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 3.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.336D-01 0.461D+00 0.572D+00
 Coeff:     -0.336D-01 0.461D+00 0.572D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.00D-06 MaxDP=7.04D-04 DE=-2.85D-07 OVMax= 1.32D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.65D-06    CP:  1.00D+00  1.06D+00  6.38D-01
 E= -2901.20010699038     Delta-E=       -0.000000420550 Rises=F Damp=F
 DIIS: error= 4.02D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20010699038     IErMin= 4 ErrMin= 4.02D-06
 ErrMax= 4.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-08 BMatP= 2.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-01 0.149D+00 0.218D+00 0.649D+00
 Coeff:     -0.159D-01 0.149D+00 0.218D+00 0.649D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.78D-07 MaxDP=4.59D-05 DE=-4.21D-07 OVMax= 1.95D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.64D-07    CP:  1.00D+00  1.06D+00  6.48D-01  1.02D+00
 E= -2901.20010699781     Delta-E=       -0.000000007426 Rises=F Damp=F
 DIIS: error= 3.26D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20010699781     IErMin= 5 ErrMin= 3.26D-06
 ErrMax= 3.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 4.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-02 0.610D-03 0.191D-01 0.332D+00 0.650D+00
 Coeff:     -0.247D-02 0.610D-03 0.191D-01 0.332D+00 0.650D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.49D-07 MaxDP=1.30D-05 DE=-7.43D-09 OVMax= 1.72D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  1.00D+00  1.06D+00  6.55D-01  1.07D+00  1.06D+00
 E= -2901.20010700033     Delta-E=       -0.000000002520 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20010700033     IErMin= 6 ErrMin= 3.06D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 1.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-02-0.216D-01-0.218D-01 0.718D-01 0.322D+00 0.649D+00
 Coeff:      0.105D-02-0.216D-01-0.218D-01 0.718D-01 0.322D+00 0.649D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.49D-08 MaxDP=4.93D-06 DE=-2.52D-09 OVMax= 1.63D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.70D-08    CP:  1.00D+00  1.06D+00  6.58D-01  1.10D+00  1.06D+00
                    CP:  1.06D+00
 E= -2901.20010700144     Delta-E=       -0.000000001113 Rises=F Damp=F
 DIIS: error= 2.83D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20010700144     IErMin= 7 ErrMin= 2.83D-06
 ErrMax= 2.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-10 BMatP= 2.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.692D-03-0.610D-02-0.917D-02-0.355D-01-0.192D-01 0.177D+00
 Coeff-Com:  0.892D+00
 Coeff:      0.692D-03-0.610D-02-0.917D-02-0.355D-01-0.192D-01 0.177D+00
 Coeff:      0.892D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.29D-08 MaxDP=4.36D-06 DE=-1.11D-09 OVMax= 1.97D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.52D-08    CP:  1.00D+00  1.06D+00  6.59D-01  1.11D+00  1.09D+00
                    CP:  1.18D+00  1.53D+00
 E= -2901.20010700248     Delta-E=       -0.000000001043 Rises=F Damp=F
 DIIS: error= 2.53D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20010700248     IErMin= 8 ErrMin= 2.53D-06
 ErrMax= 2.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-10 BMatP= 7.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.365D-03 0.111D-01 0.996D-02-0.613D-01-0.213D+00-0.349D+00
 Coeff-Com:  0.376D+00 0.123D+01
 Coeff:     -0.365D-03 0.111D-01 0.996D-02-0.613D-01-0.213D+00-0.349D+00
 Coeff:      0.376D+00 0.123D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.96D-08 MaxDP=7.45D-06 DE=-1.04D-09 OVMax= 3.37D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.44D-08    CP:  1.00D+00  1.06D+00  6.58D-01  1.11D+00  1.12D+00
                    CP:  1.47D+00  2.34D+00  2.17D+00
 E= -2901.20010700406     Delta-E=       -0.000000001575 Rises=F Damp=F
 DIIS: error= 2.03D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20010700406     IErMin= 9 ErrMin= 2.03D-06
 ErrMax= 2.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 5.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-02 0.127D-01 0.160D-01 0.189D-01-0.673D-01-0.372D+00
 Coeff-Com: -0.998D+00 0.533D+00 0.186D+01
 Coeff:     -0.101D-02 0.127D-01 0.160D-01 0.189D-01-0.673D-01-0.372D+00
 Coeff:     -0.998D+00 0.533D+00 0.186D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.58D-07 MaxDP=1.52D-05 DE=-1.58D-09 OVMax= 6.83D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.23D-08    CP:  1.00D+00  1.06D+00  6.58D-01  1.11D+00  1.16D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  2.80D+00
 E= -2901.20010700611     Delta-E=       -0.000000002048 Rises=F Damp=F
 DIIS: error= 9.94D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20010700611     IErMin=10 ErrMin= 9.94D-07
 ErrMax= 9.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 3.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-03-0.204D-02-0.691D-03 0.410D-01 0.919D-01 0.997D-01
 Coeff-Com: -0.553D+00-0.488D+00 0.528D+00 0.128D+01
 Coeff:     -0.137D-03-0.204D-02-0.691D-03 0.410D-01 0.919D-01 0.997D-01
 Coeff:     -0.553D+00-0.488D+00 0.528D+00 0.128D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=1.06D-05 DE=-2.05D-09 OVMax= 4.76D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.71D-08    CP:  1.00D+00  1.06D+00  6.58D-01  1.11D+00  1.17D+00
                    CP:  2.07D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
 E= -2901.20010700682     Delta-E=       -0.000000000713 Rises=F Damp=F
 DIIS: error= 2.64D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20010700682     IErMin=11 ErrMin= 2.64D-07
 ErrMax= 2.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 1.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-03-0.471D-02-0.532D-02 0.103D-01 0.536D-01 0.150D+00
 Coeff-Com:  0.649D-01-0.309D+00-0.342D+00 0.464D+00 0.919D+00
 Coeff:      0.254D-03-0.471D-02-0.532D-02 0.103D-01 0.536D-01 0.150D+00
 Coeff:      0.649D-01-0.309D+00-0.342D+00 0.464D+00 0.919D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.63D-08 MaxDP=3.13D-06 DE=-7.13D-10 OVMax= 1.37D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  1.00D+00  1.06D+00  6.57D-01  1.11D+00  1.17D+00
                    CP:  2.12D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.37D+00
 E= -2901.20010700680     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 1.98D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2901.20010700682     IErMin=12 ErrMin= 1.98D-07
 ErrMax= 1.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-12 BMatP= 2.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.577D-04-0.323D-03-0.569D-03-0.499D-02-0.746D-02 0.513D-02
 Coeff-Com:  0.906D-01 0.442D-01-0.137D+00-0.143D+00 0.148D+00 0.101D+01
 Coeff:      0.577D-04-0.323D-03-0.569D-03-0.499D-02-0.746D-02 0.513D-02
 Coeff:      0.906D-01 0.442D-01-0.137D+00-0.143D+00 0.148D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.93D-09 MaxDP=6.53D-07 DE= 2.09D-11 OVMax= 2.40D-06

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20010701     A.U. after   12 cycles
            NFock= 12  Conv=0.99D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896917434996D+03 PE=-1.071955558758D+04 EE= 2.989152244520D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 19:26:44 2021, MaxMem=   805306368 cpu:      3323.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 Leave Link  701 at Thu Mar  4 19:26:52 2021, MaxMem=   805306368 cpu:        33.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 19:26:52 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 19:29:09 2021, MaxMem=   805306368 cpu:       546.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.13003541D+00-6.23132807D+00 2.42974567D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000059987   -0.000116538    0.000113168
      2        6           0.000001713   -0.000220126    0.000072095
      3        1          -0.000016540   -0.000022242    0.000104722
      4        1           0.000097075   -0.000056584   -0.000060264
      5        1           0.000038293   -0.000094420    0.000046985
      6        1          -0.000043215   -0.000063460   -0.000092922
      7        6          -0.000005549    0.000083853    0.000007148
      8        6           0.000038428    0.000128436   -0.000243597
      9        1          -0.000001887    0.000023129   -0.000009509
     10        1           0.000008200    0.000015371   -0.000023823
     11        1          -0.000027522    0.000034298   -0.000008251
     12        6          -0.000048504   -0.000172305    0.000678727
     13        7          -0.000024589    0.000029689    0.000037440
     14        1          -0.000014670   -0.000064389   -0.000034352
     15        8          -0.000020790    0.000053123   -0.000152707
     16        1          -0.000006150    0.000052916   -0.000010811
     17        8           0.000165058    0.000085849   -0.000270492
     18       29          -0.000111754    0.000138806    0.000056925
     19       17          -0.000034031   -0.000017244   -0.000003162
     20        8           0.000132630   -0.000065623    0.000020372
     21        8           0.000107451   -0.000331001   -0.000032864
     22        1          -0.000056403    0.000066901    0.000035656
     23        1          -0.000023572   -0.000026668   -0.000016542
     24        1           0.000027118    0.000004991   -0.000010595
     25        1           0.000044560   -0.000140102    0.000001605
     26        1          -0.000096456    0.000001594    0.000040634
     27        1          -0.000004368   -0.000006214   -0.000014935
     28        7           0.000080247   -0.000002667    0.000158073
     29        6          -0.000495878    0.000039614   -0.000244414
     30        8           0.000165419    0.000190687    0.000061930
     31        8           0.000131079    0.000566239    0.000317704
     32        1          -0.000032695   -0.000198824   -0.000148654
     33        1           0.000012562    0.000031948   -0.000128364
     34        1           0.000238964    0.000030695   -0.000239282
     35        1          -0.000164234    0.000020268   -0.000007645
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000678727 RMS     0.000143372
 Leave Link  716 at Thu Mar  4 19:29:09 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000571162 RMS     0.000130184
 Search for a local minimum.
 Step number  21 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13018D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   21
                                                     19
 ITU=  0 -1  0  0  0  0  0  0  0  0  1  0  0  1 -1  1  1  0 -1 -1
 ITU=  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.67725.
 Iteration  1 RMS(Cart)=  0.00754521 RMS(Int)=  0.00001025
 Iteration  2 RMS(Cart)=  0.00002117 RMS(Int)=  0.00000019
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000019
 ITry= 1 IFail=0 DXMaxC= 2.61D-02 DCOld= 1.00D+10 DXMaxT= 8.87D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87318  -0.00029  -0.00062   0.00000  -0.00062   2.87256
    R2        2.04649   0.00006   0.00020   0.00000   0.00020   2.04669
    R3        2.04622   0.00004  -0.00014   0.00000  -0.00014   2.04608
    R4        2.04814  -0.00003   0.00003   0.00000   0.00003   2.04817
    R5        2.05006   0.00008  -0.00011   0.00000  -0.00011   2.04995
    R6        2.81580  -0.00019   0.00000   0.00000   0.00000   2.81579
    R7        2.86324  -0.00023   0.00007   0.00000   0.00007   2.86331
    R8        2.87777   0.00009   0.00026   0.00000   0.00026   2.87803
    R9        2.05031   0.00000   0.00002   0.00000   0.00002   2.05033
   R10        2.05013   0.00001   0.00006   0.00000   0.00006   2.05019
   R11        2.04706   0.00003   0.00001   0.00000   0.00001   2.04707
   R12        2.87117   0.00004  -0.00009   0.00000  -0.00009   2.87108
   R13        2.77926   0.00012  -0.00021   0.00000  -0.00021   2.77905
   R14        2.05370  -0.00004  -0.00003   0.00000  -0.00003   2.05367
   R15        2.47937  -0.00004   0.00007   0.00000   0.00007   2.47944
   R16        2.27281  -0.00007  -0.00002   0.00000  -0.00002   2.27280
   R17        3.85251   0.00013   0.00078   0.00000   0.00078   3.85329
   R18        1.91031   0.00001   0.00003   0.00000   0.00003   1.91033
   R19        1.90641  -0.00002   0.00008   0.00000   0.00008   1.90649
   R20        1.80647   0.00002  -0.00005   0.00000  -0.00005   1.80643
   R21        4.27299   0.00003  -0.00017   0.00000  -0.00017   4.27282
   R22        3.93132   0.00002   0.00055   0.00000   0.00055   3.93187
   R23        3.93684   0.00003   0.00013   0.00000   0.00013   3.93698
   R24        1.80716   0.00003  -0.00004   0.00000  -0.00004   1.80712
   R25        1.80633  -0.00002   0.00021   0.00000   0.00021   1.80653
   R26        1.80610  -0.00009  -0.00019   0.00000  -0.00019   1.80590
   R27        1.81344   0.00003   0.00023   0.00000   0.00023   1.81368
   R28        3.79823   0.00010  -0.00020   0.00000  -0.00020   3.79803
   R29        1.91827  -0.00007  -0.00013   0.00000  -0.00013   1.91814
   R30        1.91913   0.00006   0.00001   0.00000   0.00001   1.91914
   R31        1.91938  -0.00011  -0.00005   0.00000  -0.00005   1.91933
   R32        2.26160   0.00017   0.00039   0.00000   0.00039   2.26198
   R33        2.48561  -0.00018  -0.00021   0.00000  -0.00021   2.48540
   R34        1.80987   0.00011  -0.00009   0.00000  -0.00009   1.80977
    A1        1.91287  -0.00004  -0.00034   0.00000  -0.00034   1.91253
    A2        1.92630  -0.00006   0.00036   0.00000   0.00036   1.92666
    A3        1.94762  -0.00014  -0.00058   0.00000  -0.00058   1.94704
    A4        1.87126   0.00011   0.00040   0.00000   0.00040   1.87166
    A5        1.90744   0.00006   0.00045   0.00000   0.00045   1.90788
    A6        1.89664   0.00008  -0.00024   0.00000  -0.00024   1.89640
    A7        1.92758  -0.00005  -0.00014   0.00000  -0.00014   1.92744
    A8        1.93092  -0.00010  -0.00084   0.00000  -0.00084   1.93007
    A9        1.99197   0.00011   0.00159   0.00000   0.00159   1.99357
   A10        1.85524   0.00016   0.00054   0.00000   0.00054   1.85579
   A11        1.88370   0.00008  -0.00035   0.00000  -0.00035   1.88335
   A12        1.86829  -0.00019  -0.00088   0.00000  -0.00088   1.86741
   A13        1.94377   0.00002  -0.00001   0.00000  -0.00001   1.94377
   A14        1.95513   0.00001   0.00027   0.00000   0.00027   1.95540
   A15        1.90495   0.00000  -0.00008   0.00000  -0.00008   1.90487
   A16        1.89694  -0.00002   0.00005   0.00000   0.00005   1.89699
   A17        1.89729  -0.00001  -0.00005   0.00000  -0.00005   1.89724
   A18        1.86325   0.00000  -0.00020   0.00000  -0.00020   1.86305
   A19        1.99041  -0.00011   0.00041   0.00000   0.00041   1.99082
   A20        1.96493  -0.00011   0.00017   0.00000   0.00017   1.96510
   A21        1.91035   0.00007  -0.00011   0.00000  -0.00011   1.91024
   A22        1.88138   0.00028  -0.00044   0.00000  -0.00044   1.88093
   A23        1.83538  -0.00006   0.00006   0.00000   0.00006   1.83543
   A24        1.87361  -0.00007  -0.00012   0.00000  -0.00012   1.87349
   A25        2.06546  -0.00015   0.00019   0.00000   0.00019   2.06565
   A26        2.13023   0.00022  -0.00011   0.00000  -0.00011   2.13012
   A27        2.08686  -0.00006   0.00001   0.00000   0.00001   2.08687
   A28        1.99356   0.00051  -0.00001   0.00000  -0.00001   1.99355
   A29        1.91432  -0.00007  -0.00006   0.00000  -0.00006   1.91426
   A30        1.90715  -0.00020   0.00007   0.00000   0.00007   1.90722
   A31        1.83075  -0.00012   0.00021   0.00000   0.00021   1.83096
   A32        1.96146  -0.00020  -0.00005   0.00000  -0.00005   1.96140
   A33        1.84937   0.00007  -0.00016   0.00000  -0.00016   1.84921
   A34        1.97568  -0.00003  -0.00009   0.00000  -0.00009   1.97559
   A35        1.54570   0.00008   0.00036   0.00000   0.00036   1.54606
   A36        1.51724   0.00012   0.00066   0.00000   0.00066   1.51790
   A37        1.59088  -0.00006  -0.00042   0.00000  -0.00042   1.59046
   A38        1.63793  -0.00016  -0.00057   0.00000  -0.00057   1.63736
   A39        1.94158   0.00001   0.00029   0.00000   0.00029   1.94188
   A40        2.08626  -0.00003   0.00051   0.00000   0.00051   2.08677
   A41        1.86292  -0.00001  -0.00067   0.00000  -0.00067   1.86225
   A42        1.98820   0.00001  -0.00015   0.00000  -0.00015   1.98805
   A43        1.97817  -0.00016  -0.00027   0.00000  -0.00027   1.97790
   A44        1.86370   0.00011   0.00030   0.00000   0.00030   1.86400
   A45        2.59079  -0.00020  -0.00039   0.00000  -0.00039   2.59041
   A46        1.93412  -0.00008  -0.00087   0.00000  -0.00087   1.93325
   A47        1.95448  -0.00032  -0.00016   0.00000  -0.00016   1.95433
   A48        1.94802   0.00009  -0.00014   0.00000  -0.00014   1.94789
   A49        1.87719   0.00022   0.00055   0.00000   0.00055   1.87774
   A50        1.88218   0.00001   0.00026   0.00000   0.00026   1.88244
   A51        1.86411   0.00009   0.00043   0.00000   0.00043   1.86454
   A52        2.13044  -0.00026  -0.00123   0.00000  -0.00123   2.12921
   A53        2.04961   0.00057   0.00164   0.00000   0.00164   2.05125
   A54        2.10305  -0.00031  -0.00042   0.00000  -0.00042   2.10263
   A55        1.99823  -0.00028  -0.00007   0.00000  -0.00007   1.99816
   A56        2.26187  -0.00003   0.00046   0.00000   0.00046   2.26234
   A57        2.01058   0.00028   0.00023   0.00000   0.00023   2.01080
   A58        3.15517  -0.00003   0.00009   0.00000   0.00009   3.15526
   A59        3.22882  -0.00022  -0.00100   0.00000  -0.00100   3.22782
   A60        3.06177   0.00012   0.00045   0.00000   0.00045   3.06222
   A61        3.03816   0.00002  -0.00094   0.00000  -0.00094   3.03722
    D1        1.04021   0.00002  -0.00026   0.00000  -0.00026   1.03994
    D2       -1.00899  -0.00008  -0.00033   0.00000  -0.00033  -1.00932
    D3       -3.11718   0.00016   0.00032   0.00000   0.00032  -3.11686
    D4       -1.01685  -0.00005  -0.00076   0.00000  -0.00076  -1.01761
    D5       -3.06605  -0.00016  -0.00082   0.00000  -0.00082  -3.06688
    D6        1.10895   0.00008  -0.00017   0.00000  -0.00017   1.10877
    D7       -3.12767  -0.00002  -0.00031   0.00000  -0.00031  -3.12798
    D8        1.10632  -0.00013  -0.00038   0.00000  -0.00038   1.10594
    D9       -1.00187   0.00012   0.00027   0.00000   0.00027  -1.00160
   D10        1.14304  -0.00007   0.00025   0.00000   0.00025   1.14328
   D11       -0.95307  -0.00008   0.00025   0.00000   0.00025  -0.95282
   D12       -3.04206  -0.00004  -0.00010   0.00000  -0.00010  -3.04216
   D13       -0.95011  -0.00005   0.00055   0.00000   0.00055  -0.94956
   D14       -3.04621  -0.00006   0.00056   0.00000   0.00056  -3.04565
   D15        1.14798  -0.00002   0.00020   0.00000   0.00020   1.14818
   D16       -2.95996  -0.00012   0.00110   0.00000   0.00110  -2.95886
   D17        1.22713  -0.00014   0.00111   0.00000   0.00111   1.22823
   D18       -0.86187  -0.00010   0.00075   0.00000   0.00075  -0.86111
   D19        2.10572  -0.00009   0.00200   0.00000   0.00200   2.10772
   D20       -1.04984  -0.00008   0.00106   0.00000   0.00106  -1.04878
   D21       -2.02768  -0.00003   0.00265   0.00000   0.00265  -2.02503
   D22        1.09994  -0.00002   0.00171   0.00000   0.00171   1.10165
   D23       -0.03696   0.00010   0.00268   0.00000   0.00268  -0.03428
   D24        3.09066   0.00011   0.00174   0.00000   0.00174   3.09240
   D25        1.01391   0.00010   0.00004   0.00000   0.00004   1.01394
   D26       -1.13682  -0.00010   0.00017   0.00000   0.00017  -1.13665
   D27        3.06413   0.00001   0.00029   0.00000   0.00029   3.06441
   D28       -1.11475   0.00010  -0.00022   0.00000  -0.00022  -1.11497
   D29        3.01770  -0.00010  -0.00008   0.00000  -0.00008   3.01762
   D30        0.93547   0.00001   0.00003   0.00000   0.00003   0.93550
   D31        3.10878   0.00010  -0.00008   0.00000  -0.00008   3.10870
   D32        0.95805  -0.00010   0.00006   0.00000   0.00006   0.95811
   D33       -1.12419   0.00001   0.00017   0.00000   0.00017  -1.12401
   D34        0.75469  -0.00009  -0.00207   0.00000  -0.00207   0.75262
   D35       -2.42550   0.00015   0.00074   0.00000   0.00074  -2.42475
   D36        2.95013  -0.00010  -0.00190   0.00000  -0.00190   2.94823
   D37       -0.23006   0.00014   0.00092   0.00000   0.00092  -0.22915
   D38       -1.33823  -0.00009  -0.00221   0.00000  -0.00221  -1.34044
   D39        1.76477   0.00016   0.00061   0.00000   0.00061   1.76538
   D40        2.76502   0.00011   0.00055   0.00000   0.00055   2.76557
   D41        0.71592  -0.00001   0.00034   0.00000   0.00034   0.71626
   D42       -1.30431   0.00006   0.00053   0.00000   0.00053  -1.30378
   D43        0.55459   0.00012   0.00024   0.00000   0.00024   0.55483
   D44       -1.49451   0.00000   0.00003   0.00000   0.00003  -1.49448
   D45        2.76844   0.00007   0.00022   0.00000   0.00022   2.76866
   D46       -1.41469   0.00008   0.00044   0.00000   0.00044  -1.41424
   D47        2.81940  -0.00004   0.00023   0.00000   0.00023   2.81964
   D48        0.79917   0.00004   0.00042   0.00000   0.00042   0.79960
   D49       -0.04228   0.00011   0.00132   0.00000   0.00132  -0.04096
   D50        3.13693  -0.00014  -0.00143   0.00000  -0.00143   3.13550
   D51        1.10699  -0.00008   0.00013   0.00000   0.00013   1.10713
   D52       -2.14467  -0.00004  -0.00069   0.00000  -0.00069  -2.14536
   D53       -3.07969   0.00003   0.00019   0.00000   0.00019  -3.07950
   D54       -0.04817   0.00007  -0.00063   0.00000  -0.00063  -0.04880
   D55       -1.07846  -0.00006   0.00009   0.00000   0.00009  -1.07837
   D56        1.95306  -0.00002  -0.00073   0.00000  -0.00073   1.95233
   D57       -2.89749  -0.00012  -0.00005   0.00000  -0.00005  -2.89754
   D58        1.20183  -0.00010   0.00018   0.00000   0.00018   1.20202
   D59        0.16341   0.00000   0.00038   0.00000   0.00038   0.16379
   D60       -2.02045   0.00002   0.00062   0.00000   0.00062  -2.01983
   D61       -0.50072   0.00001   0.00019   0.00000   0.00019  -0.50053
   D62        1.64704  -0.00005  -0.00026   0.00000  -0.00026   1.64677
   D63       -2.67468   0.00008   0.00095   0.00000   0.00095  -2.67373
   D64       -0.52693   0.00002   0.00050   0.00000   0.00050  -0.52643
   D65        2.40664   0.00011   0.00015   0.00000   0.00015   2.40679
   D66       -1.74082   0.00013   0.00023   0.00000   0.00023  -1.74059
   D67       -0.65513  -0.00001  -0.00030   0.00000  -0.00030  -0.65543
   D68        1.48060   0.00001  -0.00023   0.00000  -0.00023   1.48037
   D69        0.18937   0.00015   0.00174   0.00000   0.00174   0.19111
   D70        2.39284   0.00013   0.00159   0.00000   0.00159   2.39442
   D71       -0.09295   0.00001   0.00457   0.00000   0.00457  -0.08838
   D72       -3.05492   0.00030   0.00005   0.00000   0.00005  -3.05487
   D73       -3.00236   0.00031  -0.00451   0.00000  -0.00451  -3.00687
   D74       -0.01351   0.00004  -0.00064   0.00000  -0.00064  -0.01414
   D75        0.12549   0.00032  -0.00544   0.00000  -0.00544   0.12005
   D76        3.11435   0.00005  -0.00157   0.00000  -0.00157   3.11278
         Item               Value     Threshold  Converged?
 Maximum Force            0.000571     0.000450     NO 
 RMS     Force            0.000130     0.000300     YES
 Maximum Displacement     0.026094     0.001800     NO 
 RMS     Displacement     0.007544     0.001200     NO 
 Predicted change in Energy=-3.507732D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 19:29:09 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.846261    1.631407   -0.368441
      2          6           0       -4.111007    0.419610    0.180775
      3          1           0       -5.823327    1.703148    0.093314
      4          1           0       -5.002211    1.526704   -1.434761
      5          1           0       -4.295830    2.547247   -0.186832
      6          1           0       -4.670537   -0.487192   -0.022697
      7          6           0        3.131478    2.860030   -0.278112
      8          6           0        2.523737    1.593739    0.310664
      9          1           0        3.262588    2.773443   -1.351663
     10          1           0        4.089828    3.098488    0.171048
     11          1           0        2.474586    3.697047   -0.074766
     12          6           0        3.336563    0.337013    0.049396
     13          7           0        1.154218    1.349727   -0.166375
     14          1           0        2.478711    1.683289    1.392786
     15          8           0        4.639625    0.397174    0.190514
     16          1           0        4.953626    1.270681    0.418925
     17          8           0        2.819034   -0.708166   -0.244345
     18         29           0        0.544737   -0.589322   -0.003770
     19         17           0        0.044327   -2.786962    0.176356
     20          8           0        0.728693   -0.419812    2.061794
     21          8           0        0.191171   -0.534460   -2.056173
     22          1           0        0.473857   -1.321297   -2.519025
     23          1           0        1.095289    1.558915   -1.153642
     24          1           0        0.523148    1.990374    0.290944
     25          1           0       -0.732310   -0.398152   -2.279192
     26          1           0        0.707437   -1.277876    2.483406
     27          1           0        0.121874    0.138829    2.545094
     28          7           0       -3.985035    0.510510    1.662709
     29          6           0       -2.712108    0.237891   -0.372292
     30          8           0       -1.747066    0.223891    0.335723
     31          8           0       -2.588404    0.076464   -1.671687
     32          1           0       -3.410586    0.076017   -2.162795
     33          1           0       -4.897214    0.460944    2.105164
     34          1           0       -3.549346    1.380249    1.954426
     35          1           0       -3.416168   -0.243252    2.036623
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520095   0.000000
     3  H    1.083062   2.141765   0.000000
     4  H    1.082738   2.151711   1.743668   0.000000
     5  H    1.083844   2.167056   1.767550   1.760060   0.000000
     6  H    2.153806   1.084788   2.477897   2.481876   3.061890
     7  C    8.072297   7.656358   9.036861   8.323010   7.434452
     8  C    7.401316   6.739086   8.350610   7.725989   6.903853
     9  H    8.247690   7.890424   9.262145   8.358718   7.650992
    10  H    9.071772   8.627292  10.011176   9.365591   8.411373
    11  H    7.612353   7.360498   8.535763   7.903321   6.868270
    12  C    8.295098   7.449187   9.261309   8.552967   7.949488
    13  N    6.010484   5.358005   6.991314   6.288222   5.580098
    14  H    7.533911   6.818375   8.403145   7.998983   7.009709
    15  O    9.582160   8.750666  10.544590   9.842884   9.198237
    16  H    9.838082   9.107613  10.790541  10.130173   9.356762
    17  O    8.015344   7.034065   8.978800   8.220925   7.824468
    18  Cu   5.841873   4.767385   6.768832   6.106876   5.770847
    19  Cl   6.613369   5.248708   7.389002   6.831615   6.886412
    20  O    6.418228   5.259806   7.163158   6.989856   6.253447
    21  O    5.737172   4.941956   6.767671   5.621901   5.755392
    22  H    6.453458   5.598273   7.458291   6.266902   6.569222
    23  H    5.993647   5.494015   7.031568   6.104062   5.565581
    24  H    5.421641   4.894367   6.356044   5.807120   4.874518
    25  H    4.969373   4.258612   5.996891   4.759222   5.074645
    26  H    6.887708   5.603657   7.566368   7.471131   6.840645
    27  H    5.949693   4.856555   6.618439   6.634885   5.725383
    28  N    2.474609   1.490053   2.695311   3.414911   2.768699
    29  C    2.548825   1.515198   3.470368   2.834511   2.806367
    30  O    3.475911   2.377085   4.343140   3.927837   3.488158
    31  O    3.035492   2.422331   4.028158   2.825914   3.350353
    32  H    2.774906   2.470014   3.682241   2.273278   3.285584
    33  H    2.737025   2.079207   2.539350   3.698370   3.157146
    34  H    2.672224   2.093830   2.956178   3.690374   2.550316
    35  H    3.368063   2.089583   3.655042   4.206992   3.674839
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.493561   0.000000
     8  C    7.496599   1.522990   0.000000
     9  H    8.679422   1.084988   2.168164   0.000000
    10  H    9.467768   1.084915   2.176328   1.763131   0.000000
    11  H    8.280299   1.083261   2.138897   1.761947   1.740030
    12  C    8.049731   2.552437   1.519312   2.811518   2.864952
    13  N    6.109229   2.490594   1.470610   2.806617   3.433632
    14  H    7.604363   2.145396   1.086754   3.055307   2.468021
    15  O    9.354501   2.925710   2.433759   3.149794   2.756765
    16  H    9.793348   2.516369   2.453660   2.872784   2.036779
    17  O    7.496108   3.582008   2.386210   3.680284   4.034610
    18  Cu   5.216309   4.320245   2.963286   4.528986   5.118415
    19  Cl   5.249620   6.451787   5.035480   6.603798   7.141752
    20  O    5.788034   4.691044   3.216057   5.316878   5.220209
    21  O    5.270054   4.830059   3.946140   4.568606   5.775669
    22  H    5.778596   5.437658   4.550449   5.089857   6.312387
    23  H    6.221764   2.570120   2.045940   2.492283   3.618335
    24  H    5.762905   2.807759   2.039624   3.288751   3.736776
    25  H    4.539750   5.435892   4.612681   5.184451   6.440743
    26  H    5.985678   5.533916   4.033104   6.135939   5.995009
    27  H    5.472903   4.942989   3.588647   5.655970   5.490021
    28  N    2.075070   7.741562   6.735394   8.169170   8.609651
    29  C    2.117406   6.405620   5.451497   6.563930   7.398956
    30  O    3.029981   5.579087   4.485184   5.868911   6.508437
    31  O    2.715171   6.512092   5.689097   6.450598   7.558246
    32  H    2.546507   7.355363   6.605882   7.243293   8.416553
    33  H    2.340542   8.711803   7.718418   9.158585   9.563701
    34  H    2.941670   7.197735   6.295227   7.698939   8.030552
    35  H    2.423582   7.606577   6.452592   8.073828   8.425412
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471059   0.000000
    13  N    2.694750   2.415529   0.000000
    14  H    2.491776   2.086401   2.072807   0.000000
    15  O    3.955620   1.312061   3.630812   2.787311   0.000000
    16  H    3.503801   1.903466   3.845040   2.691441   0.955920
    17  O    4.421911   1.202712   2.648134   2.918060   2.173805
    18  Cu   4.701310   2.941974   2.039073   3.294751   4.216518
    19  Cl   6.929041   4.540281   4.296687   5.233457   5.590678
    20  O    4.955962   3.379869   2.876991   2.816588   4.411864
    21  O    5.200540   3.884119   2.837068   4.695378   5.069940
    22  H    5.929679   4.188300   3.623840   5.324400   5.258171
    23  H    2.763701   2.821995   1.010905   2.900624   3.964684
    24  H    2.618127   3.272194   1.008870   2.265520   4.415174
    25  H    5.649277   4.745367   3.328372   5.303439   5.965708
    26  H    5.866594   3.929959   3.758358   3.618752   4.850283
    27  H    5.005981   4.074556   3.143895   3.044315   5.101065
    28  N    7.409423   7.499245   5.519217   6.574822   8.750141
    29  C    6.241480   6.064162   4.028281   5.670033   7.374964
    30  O    5.482122   5.092943   3.152310   4.593954   6.390692
    31  O    6.425936   6.175374   4.230175   6.135840   7.470947
    32  H    7.218516   7.105345   5.142515   7.064652   8.393278
    33  H    8.340738   8.487440   6.524542   7.510385   9.727346
    34  H    6.765570   7.220335   5.159675   6.061745   8.434280
    35  H    7.394924   7.062942   5.317819   6.235036   8.289394
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985338   0.000000
    18  Cu   4.803809   2.290071   0.000000
    19  Cl   6.373737   3.492475   2.261079   0.000000
    20  O    4.838062   3.125851   2.080655   3.102681   0.000000
    21  O    5.662652   3.196648   2.083357   3.174826   4.154483
    22  H    5.951321   3.324147   2.620556   3.098023   4.675629
    23  H    4.176459   2.989611   2.498047   4.664769   3.793255
    24  H    4.490376   3.583259   2.596566   4.802640   2.997859
    25  H    6.511121   4.104723   2.616283   3.512733   4.580300
    26  H    5.365384   3.496289   2.585851   2.835408   0.956286
    27  H    5.398844   3.971528   2.684348   3.765261   0.955975
    28  N    9.056739   7.170591   4.950315   5.414640   4.821203
    29  C    7.775355   5.612924   3.380404   4.129006   4.265730
    30  O    6.782475   4.696220   2.455389   3.507097   3.085945
    31  O    7.917009   5.647418   3.611342   4.306478   5.018795
    32  H    8.834736   6.565330   4.555069   5.060109   5.935203
    33  H   10.026871   8.150306   5.930051   6.219970   5.694598
    34  H    8.641199   7.053534   4.947248   5.782878   4.642561
    35  H    8.658082   6.655576   4.468975   4.680394   4.148696
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955644   0.000000
    23  H    2.452389   3.247471   0.000000
    24  H    3.463230   4.343446   1.612555   0.000000
    25  H    0.959757   1.537711   2.904667   3.726504   0.000000
    26  H    4.628929   5.008070   4.628816   3.939837   5.052636
    27  H    4.650783   5.282155   4.079808   2.944560   4.928662
    28  N    5.688826   6.381546   5.902599   4.939175   5.190806
    29  C    3.443982   4.146070   4.105104   3.738711   2.821421
    30  O    3.170651   3.933153   3.475555   2.876863   2.873056
    31  O    2.871776   3.471190   4.004451   4.146894   2.009828
    32  H    3.654683   4.143463   4.849772   5.015961   2.722417
    33  H    6.648250   7.308072   6.909085   5.916999   6.107950
    34  H    5.808829   6.595171   5.591480   4.441243   5.387200
    35  H    5.463394   6.086740   5.811957   4.853317   5.084618
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534191   0.000000
    28  N    5.088336   4.217043   0.000000
    29  C    4.705938   4.068465   2.415759   0.000000
    30  O    3.590604   2.895081   2.617546   1.196990   0.000000
    31  O    5.473720   5.013057   3.641040   1.315215   2.181578
    32  H    6.354395   5.886123   3.892718   1.928724   3.005289
    33  H    5.880364   5.048618   1.015034   3.310926   3.620849
    34  H    5.046351   3.920188   1.015564   2.723888   2.684320
    35  H    4.274831   3.594756   1.015666   2.555400   2.428411
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957690   0.000000
    33  H    4.443313   4.535825   0.000000
    34  H    3.971393   4.321086   1.638472   0.000000
    35  H    3.813001   4.211540   1.641368   1.631026   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.80D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.811685   -1.677949   -0.315743
      2          6           0        4.090468   -0.436900    0.184589
      3          1           0        5.788259   -1.742020    0.148176
      4          1           0        4.967938   -1.617932   -1.385465
      5          1           0        4.251195   -2.579527   -0.097279
      6          1           0        4.659938    0.454668   -0.055362
      7          6           0       -3.179217   -2.812488   -0.173281
      8          6           0       -2.556883   -1.530450    0.363913
      9          1           0       -3.310214   -2.767647   -1.249398
     10          1           0       -4.139812   -3.021952    0.285440
     11          1           0       -2.531562   -3.647966    0.063307
     12          6           0       -3.355816   -0.276209    0.052636
     13          7           0       -1.185105   -1.321164   -0.123034
     14          1           0       -2.511990   -1.576944    1.448743
     15          8           0       -4.659356   -0.316047    0.196520
     16          1           0       -4.982920   -1.176098    0.459964
     17          8           0       -2.826870    0.750457   -0.283056
     18         29           0       -0.553852    0.615903   -0.038706
     19         17           0       -0.028756    2.813261    0.052775
     20          8           0       -0.738029    0.531603    2.032067
     21          8           0       -0.202572    0.474655   -2.087371
     22          1           0       -0.476815    1.245375   -2.581371
     23          1           0       -1.129313   -1.570502   -1.101117
     24          1           0       -0.560870   -1.949947    0.359440
     25          1           0        0.719147    0.319157   -2.305059
     26          1           0       -0.706841    1.405623    2.418846
     27          1           0       -0.137106   -0.013930    2.537213
     28          7           0        3.964680   -0.466760    1.669023
     29          6           0        2.693243   -0.261889   -0.374839
     30          8           0        1.728989   -0.208639    0.332384
     31          8           0        2.570307   -0.151431   -1.679628
     32          1           0        3.392048   -0.179930   -2.170649
     33          1           0        4.877712   -0.409678    2.108805
     34          1           0        3.519529   -1.319138    1.995613
     35          1           0        3.404577    0.307744    2.012543
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5989573      0.2195007      0.1951533
 Leave Link  202 at Thu Mar  4 19:29:09 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.5325412598 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2632
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.30D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     158
 GePol: Fraction of low-weight points (<1% of avg)   =       6.00%
 GePol: Cavity surface area                          =    349.184 Ang**2
 GePol: Cavity volume                                =    366.174 Ang**3
 Leave Link  301 at Thu Mar  4 19:29:09 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.93D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   536   536   536   536 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 19:29:10 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 19:29:10 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001132   -0.000066    0.000206 Ang=   0.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.002394    0.000135   -0.000430 Ang=  -0.28 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.23D-01
 Max alpha theta=  0.315 degrees.
 Max  beta theta=  0.315 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Mar  4 19:29:12 2021, MaxMem=   805306368 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20782272.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.66D-15 for   2616.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.14D-15 for   1805    558.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2616.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.17D-11 for   2293   2288.
 E= -2901.20011044777    
 DIIS: error= 8.13D-07 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20011044777     IErMin= 1 ErrMin= 8.13D-07
 ErrMax= 8.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 2.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   102.478 Goal=   None    Shift=    0.000
 Gap=   324.662 Goal=   None    Shift=    0.000
 RMSDP=4.61D-07 MaxDP=7.40D-05              OVMax= 5.29D-06

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.39D-07    CP:  1.00D+00
 E= -2901.20011044838     Delta-E=       -0.000000000608 Rises=F Damp=F
 DIIS: error= 2.16D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20011044838     IErMin= 2 ErrMin= 2.16D-07
 ErrMax= 2.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-10 BMatP= 2.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.989D-01 0.901D+00
 Coeff:      0.989D-01 0.901D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.37D-08 MaxDP=6.69D-06 DE=-6.08D-10 OVMax= 1.96D-06

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.68D-08    CP:  1.00D+00  1.05D+00
 E= -2901.20011044848     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 2.79D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20011044848     IErMin= 2 ErrMin= 2.16D-07
 ErrMax= 2.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 2.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.336D-01 0.474D+00 0.559D+00
 Coeff:     -0.336D-01 0.474D+00 0.559D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.07D-08 MaxDP=3.84D-06 DE=-9.64D-11 OVMax= 1.04D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.00D+00  1.06D+00  7.49D-01
 E= -2901.20011044856     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 3.99D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20011044856     IErMin= 4 ErrMin= 3.99D-08
 ErrMax= 3.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-12 BMatP= 1.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-01 0.156D+00 0.224D+00 0.636D+00
 Coeff:     -0.166D-01 0.156D+00 0.224D+00 0.636D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.45D-09 MaxDP=3.55D-07 DE=-7.91D-11 OVMax= 1.85D-07

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20011045     A.U. after    4 cycles
            NFock=  4  Conv=0.35D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896917857894D+03 PE=-1.072003682018D+04 EE= 2.989386310581D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 19:33:58 2021, MaxMem=   805306368 cpu:      1144.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 Leave Link  701 at Thu Mar  4 19:34:07 2021, MaxMem=   805306368 cpu:        33.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 19:34:07 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 19:36:23 2021, MaxMem=   805306368 cpu:       546.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.13355906D+00-6.25390071D+00 2.41284960D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000018455    0.000024413    0.000044571
      2        6           0.000075390   -0.000315776   -0.000058613
      3        1           0.000023232   -0.000017387    0.000042376
      4        1           0.000079955   -0.000127958   -0.000073095
      5        1          -0.000009871   -0.000056623    0.000062774
      6        1          -0.000026521   -0.000067688   -0.000102213
      7        6          -0.000008026    0.000025657    0.000000856
      8        6           0.000053494    0.000135402   -0.000099637
      9        1          -0.000000496    0.000017801   -0.000010078
     10        1          -0.000002303   -0.000009155   -0.000016840
     11        1          -0.000031121    0.000023161   -0.000007728
     12        6           0.000089678   -0.000029030    0.000268624
     13        7          -0.000113138    0.000068410    0.000014761
     14        1          -0.000003927   -0.000044896   -0.000009986
     15        8          -0.000088180    0.000000944   -0.000062157
     16        1          -0.000005293    0.000058208    0.000010297
     17        8           0.000174667   -0.000014118   -0.000115354
     18       29          -0.000118843    0.000214349    0.000053759
     19       17          -0.000027954   -0.000045822    0.000006596
     20        8           0.000043377    0.000018030    0.000136264
     21        8          -0.000015476   -0.000158004    0.000001572
     22        1          -0.000054392   -0.000010601   -0.000025525
     23        1          -0.000017815   -0.000044471   -0.000018266
     24        1           0.000022938   -0.000025490   -0.000000386
     25        1           0.000191976   -0.000190668    0.000020879
     26        1          -0.000062319   -0.000048130    0.000004058
     27        1           0.000079397   -0.000021356   -0.000126278
     28        7          -0.000011533   -0.000126084    0.000095556
     29        6          -0.000207334   -0.000003748   -0.000131826
     30        8           0.000069132    0.000228910   -0.000076193
     31        8           0.000043651    0.000591498    0.000392142
     32        1          -0.000144092   -0.000117987   -0.000116407
     33        1          -0.000006225    0.000064364   -0.000008873
     34        1           0.000169211   -0.000032253   -0.000133820
     35        1          -0.000142782    0.000036098    0.000038189
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000591498 RMS     0.000113766
 Leave Link  716 at Thu Mar  4 19:36:23 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000450277 RMS     0.000106814
 Search for a local minimum.
 Step number  22 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10681D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   22
 ITU=  0  0 -1  0  0  0  0  0  0  0  0  1  0  0  1 -1  1  1  0 -1
 ITU= -1  0
     Eigenvalues ---    0.00001   0.00020   0.00122   0.00248   0.00371
     Eigenvalues ---    0.00462   0.00520   0.00552   0.00718   0.00861
     Eigenvalues ---    0.01200   0.01317   0.01576   0.01870   0.02088
     Eigenvalues ---    0.02372   0.02689   0.02855   0.03190   0.03783
     Eigenvalues ---    0.03970   0.04178   0.04540   0.04799   0.05015
     Eigenvalues ---    0.05434   0.05468   0.05540   0.05603   0.05780
     Eigenvalues ---    0.05866   0.06029   0.06382   0.06795   0.09001
     Eigenvalues ---    0.09710   0.10001   0.11088   0.11679   0.11809
     Eigenvalues ---    0.12306   0.13076   0.13369   0.13429   0.14392
     Eigenvalues ---    0.14933   0.15594   0.15921   0.15936   0.15974
     Eigenvalues ---    0.15980   0.15991   0.15999   0.16035   0.16110
     Eigenvalues ---    0.16140   0.16254   0.17362   0.17832   0.18195
     Eigenvalues ---    0.19029   0.19449   0.20927   0.23571   0.24331
     Eigenvalues ---    0.24901   0.26298   0.27720   0.30008   0.30198
     Eigenvalues ---    0.31234   0.31896   0.34192   0.34712   0.35201
     Eigenvalues ---    0.35392   0.35401   0.35491   0.35568   0.35596
     Eigenvalues ---    0.35845   0.35865   0.44870   0.45514   0.45796
     Eigenvalues ---    0.46088   0.46660   0.52409   0.55945   0.56134
     Eigenvalues ---    0.56266   0.56414   0.57716   0.61612   0.64997
     Eigenvalues ---    0.67868   0.85562   1.03729   1.04441
 Eigenvalue     1 is   1.38D-05 Eigenvector:
                          D75       D73       D71       D63       D72
   1                   -0.48467  -0.42776   0.32041  -0.22643  -0.16420
                          D65       D64       D42       D40       D41
   1                   -0.15984  -0.14867  -0.13967  -0.13542  -0.13129
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21
 RFO step:  Lambda=-3.36510645D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  3.44D-06 SmlDif=  1.00D-05
 RMS Error=  0.3920161984D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.44276    0.55724
 Iteration  1 RMS(Cart)=  0.46282021 RMS(Int)=  0.30845676
 Iteration  2 RMS(Cart)=  0.36390078 RMS(Int)=  0.24726048
 Iteration  3 RMS(Cart)=  0.19302610 RMS(Int)=  0.20446294
 Iteration  4 RMS(Cart)=  0.15380737 RMS(Int)=  0.17619595
 Iteration  5 RMS(Cart)=  0.15898552 RMS(Int)=  0.15413674
 Iteration  6 RMS(Cart)=  0.12042550 RMS(Int)=  0.13828877
 Iteration  7 RMS(Cart)=  0.08351014 RMS(Int)=  0.12799947
 Iteration  8 RMS(Cart)=  0.06379155 RMS(Int)=  0.12073588
 Iteration  9 RMS(Cart)=  0.05791726 RMS(Int)=  0.11497384
 Iteration 10 RMS(Cart)=  0.05580781 RMS(Int)=  0.11030415
 Iteration 11 RMS(Cart)=  0.05467264 RMS(Int)=  0.10658881
 Iteration 12 RMS(Cart)=  0.05419347 RMS(Int)=  0.10380010
 Iteration 13 RMS(Cart)=  0.05428331 RMS(Int)=  0.10193986
 Iteration 14 RMS(Cart)=  0.05499233 RMS(Int)=  0.10101429
 Iteration 15 RMS(Cart)=  0.05649368 RMS(Int)=  0.10102664
 Iteration 16 RMS(Cart)=  0.05908776 RMS(Int)=  0.10198143
 Iteration 17 RMS(Cart)=  0.04627013 RMS(Int)=  0.10259695
 Iteration 18 RMS(Cart)=  0.04148969 RMS(Int)=  0.10271881
 Iteration 19 RMS(Cart)=  0.03800180 RMS(Int)=  0.10262655
 Iteration 20 RMS(Cart)=  0.04204512 RMS(Int)=  0.10214546
 Iteration 21 RMS(Cart)=  0.04481686 RMS(Int)=  0.10152887
 Iteration 22 RMS(Cart)=  0.04512500 RMS(Int)=  0.10098002
 Iteration 23 RMS(Cart)=  0.04454554 RMS(Int)=  0.10057954
 Iteration 24 RMS(Cart)=  0.04363542 RMS(Int)=  0.10036083
 Iteration 25 RMS(Cart)=  0.04256368 RMS(Int)=  0.10033957
 Iteration 26 RMS(Cart)=  0.04139239 RMS(Int)=  0.10052311
 Iteration 27 RMS(Cart)=  0.04015689 RMS(Int)=  0.10091357
 Iteration 28 RMS(Cart)=  0.03888626 RMS(Int)=  0.10150920
 Iteration 29 RMS(Cart)=  0.03760678 RMS(Int)=  0.10230519
 Iteration 30 RMS(Cart)=  0.03634268 RMS(Int)=  0.10329444
 Iteration 31 RMS(Cart)=  0.01414030 RMS(Int)=  0.10406154
 Iteration 32 RMS(Cart)=  0.00995719 RMS(Int)=  0.10467448
 Iteration 33 RMS(Cart)=  0.00814049 RMS(Int)=  0.10519724
 Iteration 34 RMS(Cart)=  0.00675736 RMS(Int)=  0.10565343
 Iteration 35 RMS(Cart)=  0.00564239 RMS(Int)=  0.10605243
 Iteration 36 RMS(Cart)=  0.00472267 RMS(Int)=  0.10639984
 Iteration 37 RMS(Cart)=  0.00395736 RMS(Int)=  0.10670057
 Iteration 38 RMS(Cart)=  0.00331825 RMS(Int)=  0.10695949
 Iteration 39 RMS(Cart)=  0.00278359 RMS(Int)=  0.10718141
 Iteration 40 RMS(Cart)=  0.00233585 RMS(Int)=  0.10737092
 Iteration 41 RMS(Cart)=  0.00196066 RMS(Int)=  0.10753229
 Iteration 42 RMS(Cart)=  0.00164609 RMS(Int)=  0.10766937
 Iteration 43 RMS(Cart)=  0.00138224 RMS(Int)=  0.10778560
 Iteration 44 RMS(Cart)=  0.00116085 RMS(Int)=  0.10788400
 Iteration 45 RMS(Cart)=  0.00097505 RMS(Int)=  0.10796720
 Iteration 46 RMS(Cart)=  0.00081907 RMS(Int)=  0.10803748
 Iteration 47 RMS(Cart)=  0.00068811 RMS(Int)=  0.10809679
 Iteration 48 RMS(Cart)=  0.00057813 RMS(Int)=  0.10814681
 Iteration 49 RMS(Cart)=  0.00048576 RMS(Int)=  0.10818898
 Iteration 50 RMS(Cart)=  0.00040816 RMS(Int)=  0.10822451
 Iteration 51 RMS(Cart)=  0.00034298 RMS(Int)=  0.10825442
 Iteration 52 RMS(Cart)=  0.00028822 RMS(Int)=  0.10827961
 Iteration 53 RMS(Cart)=  0.00024221 RMS(Int)=  0.10830081
 Iteration 54 RMS(Cart)=  0.00020355 RMS(Int)=  0.10831865
 Iteration 55 RMS(Cart)=  0.00017106 RMS(Int)=  0.10833366
 Iteration 56 RMS(Cart)=  0.00014377 RMS(Int)=  0.10834629
 Iteration 57 RMS(Cart)=  0.00012083 RMS(Int)=  0.10835691
 Iteration 58 RMS(Cart)=  0.00010155 RMS(Int)=  0.10836584
 Iteration 59 RMS(Cart)=  0.00008535 RMS(Int)=  0.10837335
 Iteration 60 RMS(Cart)=  0.00007173 RMS(Int)=  0.10837966
 Iteration 61 RMS(Cart)=  0.00006029 RMS(Int)=  0.10838497
 Iteration 62 RMS(Cart)=  0.00005067 RMS(Int)=  0.10838944
 Iteration 63 RMS(Cart)=  0.00004259 RMS(Int)=  0.10839319
 Iteration 64 RMS(Cart)=  0.00003579 RMS(Int)=  0.10839635
 Iteration 65 RMS(Cart)=  0.00003008 RMS(Int)=  0.10839900
 Iteration 66 RMS(Cart)=  0.00002528 RMS(Int)=  0.10840123
 Iteration 67 RMS(Cart)=  0.00002125 RMS(Int)=  0.10840310
 Iteration 68 RMS(Cart)=  0.00001786 RMS(Int)=  0.10840468
 Iteration 69 RMS(Cart)=  0.00001501 RMS(Int)=  0.10840600
 Iteration 70 RMS(Cart)=  0.00001262 RMS(Int)=  0.10840711
 Iteration 71 RMS(Cart)=  0.00001061 RMS(Int)=  0.10840805
 Iteration 72 RMS(Cart)=  0.00000891 RMS(Int)=  0.10840884
 Iteration 73 RMS(Cart)=  0.00000749 RMS(Int)=  0.10840950
 Iteration 74 RMS(Cart)=  0.00000630 RMS(Int)=  0.10841005
 Iteration 75 RMS(Cart)=  0.00000529 RMS(Int)=  0.10841052
 Iteration 76 RMS(Cart)=  0.00000445 RMS(Int)=  0.10841091
 Iteration 77 RMS(Cart)=  0.00000374 RMS(Int)=  0.10841124
 Iteration 78 RMS(Cart)=  0.00000314 RMS(Int)=  0.10841152
 Iteration 79 RMS(Cart)=  0.00000264 RMS(Int)=  0.10841175
 Iteration 80 RMS(Cart)=  0.00000222 RMS(Int)=  0.10841195
 Iteration 81 RMS(Cart)=  0.00000187 RMS(Int)=  0.10841211
 Iteration 82 RMS(Cart)=  0.00000157 RMS(Int)=  0.10841225
 Iteration 83 RMS(Cart)=  0.00000132 RMS(Int)=  0.10841237
 Iteration 84 RMS(Cart)=  0.00000111 RMS(Int)=  0.10841247
 Iteration 85 RMS(Cart)=  0.00000093 RMS(Int)=  0.10841255
 ITry= 1 IFail=0 DXMaxC= 3.42D+00 DCOld= 1.00D+10 DXMaxT= 8.87D-02 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.45665846 RMS(Int)=  0.27203555
 Iteration  2 RMS(Cart)=  0.30969855 RMS(Int)=  0.21300071
 Iteration  3 RMS(Cart)=  0.17013458 RMS(Int)=  0.17454991
 Iteration  4 RMS(Cart)=  0.16475754 RMS(Int)=  0.14829253
 Iteration  5 RMS(Cart)=  0.15316600 RMS(Int)=  0.12716374
 Iteration  6 RMS(Cart)=  0.11384348 RMS(Int)=  0.11253761
 Iteration  7 RMS(Cart)=  0.07973522 RMS(Int)=  0.10322037
 Iteration  8 RMS(Cart)=  0.06368202 RMS(Int)=  0.09671384
 Iteration  9 RMS(Cart)=  0.05900532 RMS(Int)=  0.09184295
 Iteration 10 RMS(Cart)=  0.05714857 RMS(Int)=  0.08831552
 Iteration 11 RMS(Cart)=  0.05618870 RMS(Int)=  0.08606180
 Iteration 12 RMS(Cart)=  0.05595475 RMS(Int)=  0.08508238
 Iteration 13 RMS(Cart)=  0.05641293 RMS(Int)=  0.08538226
 Iteration 14 RMS(Cart)=  0.04633343 RMS(Int)=  0.08645938
 Iteration 15 RMS(Cart)=  0.03544379 RMS(Int)=  0.08710477
 Iteration 16 RMS(Cart)=  0.03099383 RMS(Int)=  0.08731731
 Iteration 17 RMS(Cart)=  0.03269223 RMS(Int)=  0.08715249
 Iteration 18 RMS(Cart)=  0.03318543 RMS(Int)=  0.08688118
 Iteration 19 RMS(Cart)=  0.03321487 RMS(Int)=  0.08662151
 Iteration 20 RMS(Cart)=  0.03316579 RMS(Int)=  0.08642848
 Iteration 21 RMS(Cart)=  0.03312520 RMS(Int)=  0.08633135
 Iteration 22 RMS(Cart)=  0.03308988 RMS(Int)=  0.08634807
 Iteration 23 RMS(Cart)=  0.03304066 RMS(Int)=  0.08649083
 Iteration 24 RMS(Cart)=  0.03296241 RMS(Int)=  0.08676837
 Iteration 25 RMS(Cart)=  0.03284660 RMS(Int)=  0.08718700
 Iteration 26 RMS(Cart)=  0.03269030 RMS(Int)=  0.08775105
 Iteration 27 RMS(Cart)=  0.03249455 RMS(Int)=  0.08846312
 Iteration 28 RMS(Cart)=  0.03226252 RMS(Int)=  0.08932427
 Iteration 29 RMS(Cart)=  0.02320137 RMS(Int)=  0.09015850
 Iteration 30 RMS(Cart)=  0.01007693 RMS(Int)=  0.09074419
 Iteration 31 RMS(Cart)=  0.00757486 RMS(Int)=  0.09118200
 Iteration 32 RMS(Cart)=  0.00583325 RMS(Int)=  0.09152333
 Iteration 33 RMS(Cart)=  0.00454453 RMS(Int)=  0.09179468
 Iteration 34 RMS(Cart)=  0.00355947 RMS(Int)=  0.09201174
 Iteration 35 RMS(Cart)=  0.00279484 RMS(Int)=  0.09218546
 Iteration 36 RMS(Cart)=  0.00219704 RMS(Int)=  0.09232421
 Iteration 37 RMS(Cart)=  0.00172811 RMS(Int)=  0.09243478
 Iteration 38 RMS(Cart)=  0.00135967 RMS(Int)=  0.09252267
 Iteration 39 RMS(Cart)=  0.00106995 RMS(Int)=  0.09259240
 Iteration 40 RMS(Cart)=  0.00084204 RMS(Int)=  0.09264764
 Iteration 41 RMS(Cart)=  0.00066273 RMS(Int)=  0.09269132
 Iteration 42 RMS(Cart)=  0.00052161 RMS(Int)=  0.09272584
 Iteration 43 RMS(Cart)=  0.00041056 RMS(Int)=  0.09275310
 Iteration 44 RMS(Cart)=  0.00032316 RMS(Int)=  0.09277460
 Iteration 45 RMS(Cart)=  0.00025436 RMS(Int)=  0.09279156
 Iteration 46 RMS(Cart)=  0.00020022 RMS(Int)=  0.09280493
 Iteration 47 RMS(Cart)=  0.00015760 RMS(Int)=  0.09281547
 Iteration 48 RMS(Cart)=  0.00012406 RMS(Int)=  0.09282377
 Iteration 49 RMS(Cart)=  0.00009765 RMS(Int)=  0.09283031
 Iteration 50 RMS(Cart)=  0.00007687 RMS(Int)=  0.09283546
 Iteration 51 RMS(Cart)=  0.00006051 RMS(Int)=  0.09283951
 Iteration 52 RMS(Cart)=  0.00004763 RMS(Int)=  0.09284271
 Iteration 53 RMS(Cart)=  0.00003749 RMS(Int)=  0.09284522
 Iteration 54 RMS(Cart)=  0.00002951 RMS(Int)=  0.09284720
 Iteration 55 RMS(Cart)=  0.00002323 RMS(Int)=  0.09284876
 Iteration 56 RMS(Cart)=  0.00001829 RMS(Int)=  0.09284999
 Iteration 57 RMS(Cart)=  0.00001439 RMS(Int)=  0.09285095
 Iteration 58 RMS(Cart)=  0.00001133 RMS(Int)=  0.09285171
 Iteration 59 RMS(Cart)=  0.00000892 RMS(Int)=  0.09285231
 Iteration 60 RMS(Cart)=  0.00000702 RMS(Int)=  0.09285278
 Iteration 61 RMS(Cart)=  0.00000553 RMS(Int)=  0.09285315
 Iteration 62 RMS(Cart)=  0.00000435 RMS(Int)=  0.09285345
 Iteration 63 RMS(Cart)=  0.00000342 RMS(Int)=  0.09285368
 Iteration 64 RMS(Cart)=  0.00000270 RMS(Int)=  0.09285386
 Iteration 65 RMS(Cart)=  0.00000212 RMS(Int)=  0.09285400
 Iteration 66 RMS(Cart)=  0.00000167 RMS(Int)=  0.09285411
 Iteration 67 RMS(Cart)=  0.00000131 RMS(Int)=  0.09285420
 Iteration 68 RMS(Cart)=  0.00000104 RMS(Int)=  0.09285427
 Iteration 69 RMS(Cart)=  0.00000081 RMS(Int)=  0.09285432
 ITry= 2 IFail=0 DXMaxC= 3.21D+00 DCOld= 3.42D+00 DXMaxT= 8.87D-02 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.44700684 RMS(Int)=  0.23544336
 Iteration  2 RMS(Cart)=  0.26240677 RMS(Int)=  0.17977372
 Iteration  3 RMS(Cart)=  0.14327126 RMS(Int)=  0.14561162
 Iteration  4 RMS(Cart)=  0.17116571 RMS(Int)=  0.12045509
 Iteration  5 RMS(Cart)=  0.14669798 RMS(Int)=  0.10057477
 Iteration  6 RMS(Cart)=  0.10749417 RMS(Int)=  0.08745435
 Iteration  7 RMS(Cart)=  0.07630631 RMS(Int)=  0.07950608
 Iteration  8 RMS(Cart)=  0.06393282 RMS(Int)=  0.07434867
 Iteration  9 RMS(Cart)=  0.06020398 RMS(Int)=  0.07117713
 Iteration 10 RMS(Cart)=  0.05853554 RMS(Int)=  0.06981032
 Iteration 11 RMS(Cart)=  0.05865063 RMS(Int)=  0.07001697
 Iteration 12 RMS(Cart)=  0.04114342 RMS(Int)=  0.07048443
 Iteration 13 RMS(Cart)=  0.03221798 RMS(Int)=  0.07070454
 Iteration 14 RMS(Cart)=  0.02833391 RMS(Int)=  0.07074497
 Iteration 15 RMS(Cart)=  0.02641011 RMS(Int)=  0.07070426
 Iteration 16 RMS(Cart)=  0.02547542 RMS(Int)=  0.07065076
 Iteration 17 RMS(Cart)=  0.02504691 RMS(Int)=  0.07062763
 Iteration 18 RMS(Cart)=  0.02488772 RMS(Int)=  0.07066163
 Iteration 19 RMS(Cart)=  0.02487160 RMS(Int)=  0.07076965
 Iteration 20 RMS(Cart)=  0.02492873 RMS(Int)=  0.07096268
 Iteration 21 RMS(Cart)=  0.02501976 RMS(Int)=  0.07124820
 Iteration 22 RMS(Cart)=  0.02512246 RMS(Int)=  0.07163142
 Iteration 23 RMS(Cart)=  0.02522428 RMS(Int)=  0.07211605
 Iteration 24 RMS(Cart)=  0.02531839 RMS(Int)=  0.07270465
 Iteration 25 RMS(Cart)=  0.02540117 RMS(Int)=  0.07339892
 Iteration 26 RMS(Cart)=  0.01321210 RMS(Int)=  0.07395000
 Iteration 27 RMS(Cart)=  0.00755503 RMS(Int)=  0.07433907
 Iteration 28 RMS(Cart)=  0.00548121 RMS(Int)=  0.07462329
 Iteration 29 RMS(Cart)=  0.00403902 RMS(Int)=  0.07483472
 Iteration 30 RMS(Cart)=  0.00300341 RMS(Int)=  0.07499367
 Iteration 31 RMS(Cart)=  0.00224493 RMS(Int)=  0.07511378
 Iteration 32 RMS(Cart)=  0.00168292 RMS(Int)=  0.07520470
 Iteration 33 RMS(Cart)=  0.00126372 RMS(Int)=  0.07527355
 Iteration 34 RMS(Cart)=  0.00094982 RMS(Int)=  0.07532564
 Iteration 35 RMS(Cart)=  0.00071428 RMS(Int)=  0.07536504
 Iteration 36 RMS(Cart)=  0.00053729 RMS(Int)=  0.07539480
 Iteration 37 RMS(Cart)=  0.00040422 RMS(Int)=  0.07541727
 Iteration 38 RMS(Cart)=  0.00030414 RMS(Int)=  0.07543421
 Iteration 39 RMS(Cart)=  0.00022884 RMS(Int)=  0.07544699
 Iteration 40 RMS(Cart)=  0.00017219 RMS(Int)=  0.07545662
 Iteration 41 RMS(Cart)=  0.00012956 RMS(Int)=  0.07546387
 Iteration 42 RMS(Cart)=  0.00009749 RMS(Int)=  0.07546934
 Iteration 43 RMS(Cart)=  0.00007335 RMS(Int)=  0.07547345
 Iteration 44 RMS(Cart)=  0.00005519 RMS(Int)=  0.07547655
 Iteration 45 RMS(Cart)=  0.00004153 RMS(Int)=  0.07547888
 Iteration 46 RMS(Cart)=  0.00003125 RMS(Int)=  0.07548063
 Iteration 47 RMS(Cart)=  0.00002351 RMS(Int)=  0.07548195
 Iteration 48 RMS(Cart)=  0.00001769 RMS(Int)=  0.07548294
 Iteration 49 RMS(Cart)=  0.00001331 RMS(Int)=  0.07548369
 Iteration 50 RMS(Cart)=  0.00001002 RMS(Int)=  0.07548425
 Iteration 51 RMS(Cart)=  0.00000754 RMS(Int)=  0.07548468
 Iteration 52 RMS(Cart)=  0.00000567 RMS(Int)=  0.07548500
 Iteration 53 RMS(Cart)=  0.00000427 RMS(Int)=  0.07548524
 Iteration 54 RMS(Cart)=  0.00000321 RMS(Int)=  0.07548542
 Iteration 55 RMS(Cart)=  0.00000242 RMS(Int)=  0.07548555
 Iteration 56 RMS(Cart)=  0.00000182 RMS(Int)=  0.07548565
 Iteration 57 RMS(Cart)=  0.00000137 RMS(Int)=  0.07548573
 Iteration 58 RMS(Cart)=  0.00000103 RMS(Int)=  0.07548579
 Iteration 59 RMS(Cart)=  0.00000077 RMS(Int)=  0.07548583
 ITry= 3 IFail=0 DXMaxC= 3.08D+00 DCOld= 3.21D+00 DXMaxT= 8.87D-02 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.43787796 RMS(Int)=  0.19949405
 Iteration  2 RMS(Cart)=  0.21637206 RMS(Int)=  0.14767104
 Iteration  3 RMS(Cart)=  0.13993878 RMS(Int)=  0.11712782
 Iteration  4 RMS(Cart)=  0.16723806 RMS(Int)=  0.09278522
 Iteration  5 RMS(Cart)=  0.13982175 RMS(Int)=  0.07458679
 Iteration  6 RMS(Cart)=  0.10130671 RMS(Int)=  0.06365429
 Iteration  7 RMS(Cart)=  0.07510972 RMS(Int)=  0.05779346
 Iteration  8 RMS(Cart)=  0.06832798 RMS(Int)=  0.05480475
 Iteration  9 RMS(Cart)=  0.05757783 RMS(Int)=  0.05420436
 Iteration 10 RMS(Cart)=  0.04153261 RMS(Int)=  0.05430757
 Iteration 11 RMS(Cart)=  0.03060336 RMS(Int)=  0.05444647
 Iteration 12 RMS(Cart)=  0.02659346 RMS(Int)=  0.05455044
 Iteration 13 RMS(Cart)=  0.02439336 RMS(Int)=  0.05465594
 Iteration 14 RMS(Cart)=  0.02328690 RMS(Int)=  0.05479919
 Iteration 15 RMS(Cart)=  0.02270924 RMS(Int)=  0.05500637
 Iteration 16 RMS(Cart)=  0.02240832 RMS(Int)=  0.05529378
 Iteration 17 RMS(Cart)=  0.02225322 RMS(Int)=  0.05567089
 Iteration 18 RMS(Cart)=  0.01941655 RMS(Int)=  0.05610207
 Iteration 19 RMS(Cart)=  0.00846364 RMS(Int)=  0.05641163
 Iteration 20 RMS(Cart)=  0.00592059 RMS(Int)=  0.05664262
 Iteration 21 RMS(Cart)=  0.00425695 RMS(Int)=  0.05681387
 Iteration 22 RMS(Cart)=  0.00308534 RMS(Int)=  0.05694125
 Iteration 23 RMS(Cart)=  0.00225148 RMS(Int)=  0.05703605
 Iteration 24 RMS(Cart)=  0.00164984 RMS(Int)=  0.05710659
 Iteration 25 RMS(Cart)=  0.00121223 RMS(Int)=  0.05715903
 Iteration 26 RMS(Cart)=  0.00089221 RMS(Int)=  0.05719798
 Iteration 27 RMS(Cart)=  0.00065739 RMS(Int)=  0.05722688
 Iteration 28 RMS(Cart)=  0.00048471 RMS(Int)=  0.05724831
 Iteration 29 RMS(Cart)=  0.00035753 RMS(Int)=  0.05726418
 Iteration 30 RMS(Cart)=  0.00026380 RMS(Int)=  0.05727592
 Iteration 31 RMS(Cart)=  0.00019467 RMS(Int)=  0.05728461
 Iteration 32 RMS(Cart)=  0.00014367 RMS(Int)=  0.05729103
 Iteration 33 RMS(Cart)=  0.00010604 RMS(Int)=  0.05729577
 Iteration 34 RMS(Cart)=  0.00007827 RMS(Int)=  0.05729928
 Iteration 35 RMS(Cart)=  0.00005777 RMS(Int)=  0.05730187
 Iteration 36 RMS(Cart)=  0.00004264 RMS(Int)=  0.05730378
 Iteration 37 RMS(Cart)=  0.00003147 RMS(Int)=  0.05730520
 Iteration 38 RMS(Cart)=  0.00002323 RMS(Int)=  0.05730624
 Iteration 39 RMS(Cart)=  0.00001715 RMS(Int)=  0.05730701
 Iteration 40 RMS(Cart)=  0.00001266 RMS(Int)=  0.05730758
 Iteration 41 RMS(Cart)=  0.00000934 RMS(Int)=  0.05730800
 Iteration 42 RMS(Cart)=  0.00000690 RMS(Int)=  0.05730831
 Iteration 43 RMS(Cart)=  0.00000509 RMS(Int)=  0.05730854
 Iteration 44 RMS(Cart)=  0.00000376 RMS(Int)=  0.05730871
 Iteration 45 RMS(Cart)=  0.00000277 RMS(Int)=  0.05730883
 Iteration 46 RMS(Cart)=  0.00000205 RMS(Int)=  0.05730892
 Iteration 47 RMS(Cart)=  0.00000151 RMS(Int)=  0.05730899
 Iteration 48 RMS(Cart)=  0.00000111 RMS(Int)=  0.05730904
 Iteration 49 RMS(Cart)=  0.00000082 RMS(Int)=  0.05730908
 ITry= 4 IFail=0 DXMaxC= 2.88D+00 DCOld= 3.08D+00 DXMaxT= 8.87D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87256  -0.00016   0.00035  -0.04217  -0.02917   2.84339
    R2        2.04669   0.00000  -0.00011   0.08666   0.06055   2.10724
    R3        2.04608   0.00007   0.00008   0.00685   0.00488   2.05095
    R4        2.04817  -0.00002  -0.00002   0.01463   0.01023   2.05840
    R5        2.04995   0.00008   0.00006   0.05946   0.04168   2.09163
    R6        2.81579   0.00000   0.00000  -0.15368  -0.10757   2.70822
    R7        2.86331  -0.00022  -0.00004   0.01726   0.01204   2.87535
    R8        2.87803   0.00001  -0.00014   0.04929   0.03436   2.91239
    R9        2.05033   0.00001  -0.00001  -0.00318  -0.00224   2.04809
   R10        2.05019  -0.00001  -0.00004  -0.00116  -0.00085   2.04935
   R11        2.04707   0.00002  -0.00001   0.00092   0.00064   2.04771
   R12        2.87108   0.00012   0.00005  -0.06220  -0.04349   2.82759
   R13        2.77905   0.00019   0.00012  -0.12209  -0.08534   2.69371
   R14        2.05367  -0.00001   0.00002   0.00552   0.00388   2.05755
   R15        2.47944  -0.00010  -0.00004   0.02802   0.01958   2.49901
   R16        2.27280  -0.00002   0.00001  -0.00716  -0.00500   2.26780
   R17        3.85329   0.00004  -0.00043  -0.08371  -0.05903   3.79426
   R18        1.91033   0.00001  -0.00002   0.00301   0.00209   1.91243
   R19        1.90649  -0.00004  -0.00004   0.00284   0.00195   1.90843
   R20        1.80643   0.00003   0.00003  -0.00258  -0.00178   1.80465
   R21        4.27282   0.00006   0.00010  -0.01796  -0.01247   4.26035
   R22        3.93187   0.00000  -0.00031  -0.18949  -0.13325   3.79862
   R23        3.93698   0.00001  -0.00007  -0.27064  -0.18922   3.74776
   R24        1.80712   0.00005   0.00002  -0.01402  -0.00979   1.79733
   R25        1.80653  -0.00013  -0.00011   0.11028   0.07708   1.88361
   R26        1.80590   0.00000   0.00011  -0.03895  -0.02716   1.77875
   R27        1.81368  -0.00007  -0.00013   0.06853   0.04784   1.86151
   R28        3.79803   0.00016   0.00011   0.52137   0.36507   4.16310
   R29        1.91814   0.00000   0.00007  -0.02654  -0.01851   1.89963
   R30        1.91914   0.00002   0.00000  -0.08755  -0.06129   1.85785
   R31        1.91933  -0.00010   0.00003   0.04196   0.02940   1.94873
   R32        2.26198   0.00001  -0.00022   0.05095   0.03545   2.29743
   R33        2.48540  -0.00030   0.00012   0.08500   0.05962   2.54501
   R34        1.80977   0.00019   0.00005  -0.07854  -0.05493   1.75484
    A1        1.91253   0.00000   0.00019  -0.12577  -0.08797   1.82456
    A2        1.92666  -0.00016  -0.00020   0.04514   0.03134   1.95800
    A3        1.94704  -0.00004   0.00032   0.01639   0.01103   1.95807
    A4        1.87166   0.00010  -0.00022   0.04960   0.03521   1.90687
    A5        1.90788   0.00001  -0.00025   0.00866   0.00488   1.91276
    A6        1.89640   0.00010   0.00013   0.00833   0.00533   1.90173
    A7        1.92744   0.00000   0.00008   0.12031   0.08024   2.00769
    A8        1.93007   0.00000   0.00047   0.00193  -0.00118   1.92889
    A9        1.99357  -0.00012  -0.00089  -0.00549  -0.01194   1.98163
   A10        1.85579   0.00004  -0.00030  -0.11511  -0.07596   1.77983
   A11        1.88335   0.00006   0.00019   0.17346   0.11308   1.99643
   A12        1.86741   0.00004   0.00049  -0.18871  -0.13174   1.73567
   A13        1.94377   0.00001   0.00000   0.00059   0.00036   1.94413
   A14        1.95540  -0.00002  -0.00015   0.04519   0.03152   1.98692
   A15        1.90487   0.00000   0.00004  -0.02973  -0.02074   1.88413
   A16        1.89699  -0.00001  -0.00003  -0.02933  -0.02059   1.87640
   A17        1.89724   0.00000   0.00003   0.00270   0.00184   1.89908
   A18        1.86305   0.00002   0.00011   0.01012   0.00732   1.87037
   A19        1.99082  -0.00018  -0.00023   0.11855   0.08276   2.07358
   A20        1.96510  -0.00014  -0.00010   0.05536   0.03796   2.00307
   A21        1.91024   0.00010   0.00006  -0.14046  -0.10041   1.80983
   A22        1.88093   0.00035   0.00025  -0.07575  -0.05468   1.82625
   A23        1.83543  -0.00006  -0.00003   0.12617   0.08899   1.92442
   A24        1.87349  -0.00007   0.00007  -0.09077  -0.06311   1.81038
   A25        2.06565  -0.00016  -0.00011   0.11449   0.07211   2.13776
   A26        2.13012   0.00027   0.00006  -0.12946  -0.09793   2.03219
   A27        2.08687  -0.00011   0.00000   0.00450  -0.00575   2.08111
   A28        1.99355   0.00043   0.00001  -0.11084  -0.07670   1.91685
   A29        1.91426  -0.00007   0.00003   0.09307   0.06574   1.98000
   A30        1.90722  -0.00015  -0.00004  -0.04360  -0.02911   1.87811
   A31        1.83096  -0.00013  -0.00011   0.00537   0.00467   1.83563
   A32        1.96140  -0.00017   0.00003   0.12139   0.08380   2.04520
   A33        1.84921   0.00007   0.00009  -0.05783  -0.04037   1.80884
   A34        1.97559  -0.00003   0.00005  -0.02075  -0.01447   1.96111
   A35        1.54606   0.00010  -0.00020   0.17317   0.09201   1.63807
   A36        1.51790  -0.00004  -0.00037  -0.03361  -0.03548   1.48242
   A37        1.59046  -0.00005   0.00023  -0.06578  -0.05888   1.53159
   A38        1.63736  -0.00003   0.00032  -0.09218  -0.06451   1.57286
   A39        1.94188  -0.00003  -0.00016  -0.20517  -0.15768   1.78420
   A40        2.08677  -0.00009  -0.00028  -0.38199  -0.29143   1.79534
   A41        1.86225   0.00005   0.00037  -0.05403  -0.14299   1.71926
   A42        1.98805   0.00007   0.00008   0.00300  -0.00324   1.98482
   A43        1.97790   0.00011   0.00015  -0.32264  -0.23366   1.74424
   A44        1.86400  -0.00011  -0.00017   0.04205   0.01289   1.87689
   A45        2.59041   0.00020   0.00022   0.17427   0.12220   2.71261
   A46        1.93325   0.00002   0.00048  -0.08884  -0.06337   1.86988
   A47        1.95433  -0.00020   0.00009   0.13746   0.09860   2.05293
   A48        1.94789   0.00012   0.00008  -0.19611  -0.13780   1.81008
   A49        1.87774   0.00009  -0.00030  -0.01180  -0.00724   1.87050
   A50        1.88244  -0.00004  -0.00015   0.13032   0.08488   1.96732
   A51        1.86454   0.00001  -0.00024   0.03998   0.03127   1.89581
   A52        2.12921   0.00012   0.00068  -0.20281  -0.14476   1.98445
   A53        2.05125  -0.00009  -0.00091   0.28562   0.19526   2.24651
   A54        2.10263  -0.00003   0.00024  -0.07965  -0.05967   2.04296
   A55        1.99816   0.00000   0.00004  -0.20822  -0.16330   1.83486
   A56        2.26234  -0.00009  -0.00026  -0.23989  -0.57930   1.68304
   A57        2.01080   0.00002  -0.00013   0.11509  -0.46727   1.54353
   A58        3.15526  -0.00007  -0.00005  -0.12579  -0.09998   3.05528
   A59        3.22782  -0.00008   0.00055  -0.15796  -0.12338   3.10444
   A60        3.06222   0.00005  -0.00025   0.37892   0.25824   3.32047
   A61        3.03722   0.00005   0.00052  -0.30824  -0.20179   2.83543
    D1        1.03994   0.00002   0.00015   0.05459   0.03805   1.07799
    D2       -1.00932  -0.00002   0.00018   0.12112   0.08384  -0.92548
    D3       -3.11686   0.00001  -0.00018   0.36952   0.25855  -2.85831
    D4       -1.01761   0.00000   0.00042   0.04342   0.03132  -0.98629
    D5       -3.06688  -0.00005   0.00046   0.10995   0.07712  -2.98976
    D6        1.10877  -0.00001   0.00010   0.35836   0.25182   1.36060
    D7       -3.12798   0.00001   0.00017  -0.00894  -0.00584  -3.13382
    D8        1.10594  -0.00004   0.00021   0.05758   0.03995   1.14589
    D9       -1.00160   0.00000  -0.00015   0.30599   0.21466  -0.78694
   D10        1.14328  -0.00004  -0.00014  -0.00895  -0.00993   1.13335
   D11       -0.95282  -0.00003  -0.00014  -0.02539  -0.01989  -0.97270
   D12       -3.04216   0.00000   0.00006  -0.03541  -0.02338  -3.06554
   D13       -0.94956  -0.00005  -0.00031  -0.08551  -0.05978  -1.00934
   D14       -3.04565  -0.00005  -0.00031  -0.10195  -0.06974  -3.11539
   D15        1.14818  -0.00001  -0.00011  -0.11197  -0.07322   1.07496
   D16       -2.95886  -0.00016  -0.00061  -0.14137  -0.10286  -3.06172
   D17        1.22823  -0.00016  -0.00062  -0.15781  -0.11282   1.11542
   D18       -0.86111  -0.00012  -0.00042  -0.16782  -0.11631  -0.97742
   D19        2.10772  -0.00002  -0.00112  -0.24732  -0.17299   1.93473
   D20       -1.04878  -0.00005  -0.00059  -0.00498  -0.00611  -1.05489
   D21       -2.02503  -0.00006  -0.00148   0.03418   0.02871  -1.99632
   D22        1.10165  -0.00009  -0.00095   0.27653   0.19560   1.29725
   D23       -0.03428   0.00004  -0.00149  -0.10821  -0.07983  -0.11411
   D24        3.09240   0.00000  -0.00097   0.13413   0.08706  -3.10373
   D25        1.01394   0.00011  -0.00002   0.00225   0.00406   1.01800
   D26       -1.13665  -0.00011  -0.00010  -0.03374  -0.02424  -1.16089
   D27        3.06441  -0.00001  -0.00016   0.13990   0.09576  -3.12302
   D28       -1.11497   0.00012   0.00012   0.00749   0.00784  -1.10713
   D29        3.01762  -0.00010   0.00004  -0.02849  -0.02046   2.99716
   D30        0.93550   0.00001  -0.00002   0.14514   0.09954   1.03504
   D31        3.10870   0.00011   0.00004  -0.01342  -0.00678   3.10192
   D32        0.95811  -0.00011  -0.00003  -0.04940  -0.03508   0.92303
   D33       -1.12401   0.00000  -0.00010   0.12424   0.08492  -1.03909
   D34        0.75262  -0.00002   0.00116   0.49432   0.34774   1.10036
   D35       -2.42475   0.00007  -0.00041   0.15323   0.11150  -2.31325
   D36        2.94823  -0.00005   0.00106   0.59260   0.41451  -2.92045
   D37       -0.22915   0.00003  -0.00051   0.25150   0.17827  -0.05087
   D38       -1.34044   0.00000   0.00123   0.51549   0.35674  -0.98370
   D39        1.76538   0.00009  -0.00034   0.17440   0.12049   1.88587
   D40        2.76557   0.00003  -0.00031   0.73777   0.51475  -3.00287
   D41        0.71626  -0.00003  -0.00019   0.73705   0.51566   1.23192
   D42       -1.30378   0.00002  -0.00030   0.77897   0.54542  -0.75836
   D43        0.55483   0.00010  -0.00013   0.60239   0.42187   0.97670
   D44       -1.49448   0.00004  -0.00002   0.60167   0.42278  -1.07170
   D45        2.76866   0.00008  -0.00012   0.64359   0.45254  -3.06198
   D46       -1.41424   0.00003  -0.00025   0.53641   0.37317  -1.04107
   D47        2.81964  -0.00003  -0.00013   0.53569   0.37408  -3.08946
   D48        0.79960   0.00001  -0.00024   0.57761   0.40384   1.20344
   D49       -0.04096   0.00005  -0.00073   0.07192   0.04550   0.00454
   D50        3.13550  -0.00005   0.00079   0.40723   0.28996  -2.85772
   D51        1.10713  -0.00005  -0.00007   0.04289   0.03512   1.14225
   D52       -2.14536   0.00001   0.00038  -0.22215  -0.16253  -2.30789
   D53       -3.07950   0.00002  -0.00011   0.09843   0.07506  -3.00444
   D54       -0.04880   0.00008   0.00035  -0.16661  -0.12259  -0.17139
   D55       -1.07837  -0.00006  -0.00005   0.09156   0.07147  -1.00689
   D56        1.95233   0.00000   0.00041  -0.17348  -0.12618   1.82615
   D57       -2.89754  -0.00007   0.00003  -0.56293  -0.38996   2.99568
   D58        1.20202  -0.00004  -0.00010   0.04755   0.01667   1.21869
   D59        0.16379  -0.00001  -0.00021  -0.17465  -0.11302   0.05078
   D60       -2.01983   0.00002  -0.00034   0.43584   0.29361  -1.72622
   D61       -0.50053  -0.00003  -0.00010   0.18324   0.16375  -0.33678
   D62        1.64677  -0.00004   0.00015  -0.16033  -0.06037   1.58640
   D63       -2.67373   0.00000  -0.00053   0.91951   0.59827  -2.07545
   D64       -0.52643  -0.00001  -0.00028   0.57595   0.37416  -0.15227
   D65        2.40679   0.00002  -0.00008   0.69696   0.48228   2.88907
   D66       -1.74059   0.00002  -0.00013   0.49857   0.34098  -1.39961
   D67       -0.65543  -0.00003   0.00017   0.31804   0.22403  -0.43140
   D68        1.48037  -0.00003   0.00013   0.11965   0.08273   1.56311
   D69        0.19111  -0.00016  -0.00097  -0.20502  -0.14610   0.04501
   D70        2.39442  -0.00007  -0.00088  -0.39211  -0.27374   2.12068
   D71       -0.08838  -0.00027  -0.00254  -1.43376  -0.85381  -0.94220
   D72       -3.05487   0.00019  -0.00003   0.98887   0.53982  -2.51505
   D73       -3.00687   0.00045   0.00251   2.16322   1.43796  -1.56890
   D74       -0.01414   0.00005   0.00035   0.07161   0.12495   0.11080
   D75        0.12005   0.00042   0.00303   2.40051   1.60892   1.72898
   D76        3.11278   0.00002   0.00087   0.30890   0.29590  -2.87450
         Item               Value     Threshold  Converged?
 Maximum Force            0.000450     0.000450     NO 
 RMS     Force            0.000107     0.000300     YES
 Maximum Displacement     2.881861     0.001800     NO 
 RMS     Displacement     0.772348     0.001200     NO 
 Predicted change in Energy=-3.921743D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 19:36:24 2021, MaxMem=   805306368 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.170794    0.753000   -0.425660
      2          6           0       -3.907564    0.155378    0.132099
      3          1           0       -5.991935    0.178133    0.062925
      4          1           0       -5.240746    0.632421   -1.501988
      5          1           0       -5.268929    1.809830   -0.180796
      6          1           0       -3.756427   -0.917123   -0.095944
      7          6           0        3.505980    2.754545   -0.423801
      8          6           0        2.765745    1.461621   -0.029327
      9          1           0        3.737079    2.770385   -1.482560
     10          1           0        4.434120    2.910113    0.115111
     11          1           0        2.858872    3.593013   -0.194868
     12          6           0        3.425209    0.144436   -0.292072
     13          7           0        1.459918    1.327862   -0.585049
     14          1           0        2.581487    1.585063    1.036653
     15          8           0        4.560789   -0.209163    0.286047
     16          1           0        4.892175    0.463332    0.877586
     17          8           0        2.749643   -0.695465   -0.819646
     18         29           0        0.536187   -0.262066    0.221335
     19         17           0       -0.871594   -1.858743    0.963929
     20          8           0        0.475639    0.537373    2.064676
     21          8           0        0.082548   -0.727739   -1.652311
     22          1           0       -0.224280   -1.611146   -1.759277
     23          1           0        1.462429    1.155172   -1.582215
     24          1           0        0.998390    2.222039   -0.499389
     25          1           0       -0.685238   -0.127447   -1.795555
     26          1           0       -0.072614   -0.081542    2.534743
     27          1           0       -0.187056    1.275225    1.964930
     28          7           0       -3.943127    0.152656    1.564783
     29          6           0       -2.676996    1.023430   -0.085517
     30          8           0       -2.234023    1.508506    0.937478
     31          8           0       -2.133632    1.438787   -1.245692
     32          1           0       -2.860592    1.068564   -1.689320
     33          1           0       -4.687298   -0.463939    1.841423
     34          1           0       -4.094010    1.011596    2.018657
     35          1           0       -3.012238   -0.201772    1.831704
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504658   0.000000
     3  H    1.115106   2.085643   0.000000
     4  H    1.085318   2.162217   1.794329   0.000000
     5  H    1.089256   2.165278   1.801270   1.769926   0.000000
     6  H    2.213246   1.106845   2.494458   2.565395   3.119477
     7  C    8.904639   7.875617   9.853182   9.064829   8.828963
     8  C    7.977962   6.801866   8.851712   8.182922   8.043642
     9  H    9.194405   8.239293  10.186364   9.228901   9.150161
    10  H    9.859003   8.784791  10.778176  10.070051   9.769716
    11  H    8.520239   7.596637   9.490240   8.722241   8.321124
    12  C    8.618553   7.345039   9.423893   8.763607   8.852907
    13  N    6.657493   5.540657   7.567817   6.798773   6.758187
    14  H    7.932752   6.705967   8.742492   8.278862   7.947436
    15  O    9.804896   8.477594  10.562185   9.998771  10.045777
    16  H   10.151143   8.836628  10.918281  10.409950  10.304430
    17  O    8.061426   6.778507   8.829342   8.128665   8.425090
    18  Cu   5.832546   4.464207   6.544864   6.094498   6.176879
    19  Cl   5.218743   3.737076   5.583777   5.601441   5.839981
    20  O    6.174988   4.805543   6.779792   6.738486   6.297726
    21  O    5.594181   4.459261   6.376675   5.496371   6.102698
    22  H    5.642316   4.501611   6.307756   5.501339   6.296283
    23  H    6.745296   5.724971   7.696015   6.724007   6.906790
    24  H    6.342109   5.360807   7.304683   6.516050   6.288935
    25  H    4.772003   3.765531   5.631017   4.627767   5.231703
    26  H    5.954149   4.531631   6.419944   6.596555   6.160612
    27  H    5.552053   4.295988   6.206276   6.162184   5.542146
    28  N    2.414424   1.433128   2.540441   3.364383   2.747912
    29  C    2.531375   1.521568   3.424235   2.955012   2.710281
    30  O    3.324690   2.297898   4.081255   3.969750   3.248383
    31  O    3.219800   2.586944   4.264766   3.220260   3.331932
    32  H    2.652065   2.290769   3.697099   2.427025   2.936871
    33  H    2.618086   1.978213   2.297257   3.561841   3.098014
    34  H    2.683472   2.080138   2.849855   3.722059   2.618245
    35  H    3.265983   1.953925   3.485900   4.095806   3.631715
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.144397   0.000000
     8  C    6.942736   1.541172   0.000000
     9  H    8.465994   1.083803   2.183630   0.000000
    10  H    9.043082   1.084468   2.214152   1.748698   0.000000
    11  H    8.007078   1.083599   2.139838   1.762417   1.744662
    12  C    7.262318   2.614679   1.496297   2.900023   2.971981
    13  N    5.699950   2.499559   1.425449   2.841102   3.440875
    14  H    6.907450   2.086937   1.088808   3.014435   2.457081
    15  O    8.356028   3.224914   2.472481   3.561485   3.126522
    16  H    8.812022   2.977381   2.518090   3.496717   2.603443
    17  O    6.549948   3.554055   2.297365   3.664233   4.087961
    18  Cu   4.353883   4.282034   2.829285   4.727021   5.026717
    19  Cl   3.214380   6.509331   5.024103   6.975243   7.184225
    20  O    4.969328   4.504591   3.237849   5.310953   5.010017
    21  O    4.146791   5.035417   3.824516   5.061747   5.940869
    22  H    3.965401   5.895558   4.623297   5.913270   6.756908
    23  H    5.808603   2.841834   2.050367   2.791573   3.845995
    24  H    5.711864   2.564622   1.980590   2.961035   3.557429
    25  H    3.597841   5.268197   4.189747   5.296441   6.251819
    26  H    4.603172   5.440837   4.124571   6.227838   5.925813
    27  H    4.668405   4.640360   3.568030   5.433188   5.239271
    28  N    1.984263   8.137168   7.018799   8.667432   8.937751
    29  C    2.220592   6.429649   5.460640   6.792933   7.359877
    30  O    3.044562   6.029372   5.092601   6.565286   6.863302
    31  O    3.083131   5.849098   5.048164   6.024492   6.866728
    32  H    2.698948   6.706513   5.879263   6.816759   7.736931
    33  H    2.196654   9.089537   7.921826   9.616644   9.877482
    34  H    2.881919   8.170882   7.173074   8.756587   8.941859
    35  H    2.186634   7.504285   6.294077   8.085255   8.250986
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.496122   0.000000
    13  N    2.690766   2.312726   0.000000
    14  H    2.371803   2.133725   1.988464   0.000000
    15  O    4.193368   1.322420   3.568845   2.774940   0.000000
    16  H    3.883217   1.903099   3.829766   2.573492   0.954979
    17  O    4.335126   1.200065   2.410867   2.945324   2.176993
    18  Cu   4.519925   2.962309   2.007836   2.874001   4.025470
    19  Cl   6.706775   4.904364   4.241431   4.877382   5.717642
    20  O    4.485786   3.795869   2.935085   2.566920   4.517664
    21  O    5.338634   3.712724   2.694752   4.338695   4.907218
    22  H    6.247918   4.307380   3.585123   5.089726   5.389415
    23  H    3.133345   2.557060   1.012012   2.880203   3.866735
    24  H    2.331029   3.201385   1.009900   2.295944   4.383872
    25  H    5.381890   4.385220   2.860934   4.650332   5.644514
    26  H    5.435691   4.502967   3.750756   3.473628   5.151829
    27  H    4.394832   4.406949   3.036065   2.936414   5.250151
    28  N    7.823019   7.598707   5.932603   6.700843   8.607129
    29  C    6.104142   6.168646   4.178069   5.406139   7.351385
    30  O    5.618270   5.949738   3.999490   4.817139   7.038765
    31  O    5.538052   5.786661   3.655455   5.240500   7.062381
    32  H    6.427946   6.505198   4.466929   6.108512   7.785342
    33  H    8.806249   8.410391   6.847377   7.594820   9.381429
    34  H    7.739895   7.913917   6.142102   6.771665   8.910540
    35  H    7.278553   6.787563   5.308546   5.925761   7.729156
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.968813   0.000000
    18  Cu   4.464471   2.484122   0.000000
    19  Cl   6.214542   4.200919   2.254479   0.000000
    20  O    4.573889   3.874313   2.010143   2.961090   0.000000
    21  O    5.563411   2.794238   1.983227   3.005707   3.946014
    22  H    6.118384   3.250476   2.514190   2.810013   4.441694
    23  H    4.276964   2.379766   2.473718   4.584125   3.828217
    24  H    4.488950   3.417789   2.627518   4.721327   3.112201
    25  H    6.213070   3.615723   2.361746   3.262954   4.085462
    26  H    5.262336   4.426506   2.398975   2.502852   0.951104
    27  H    5.257383   4.501298   2.434434   3.360410   0.996764
    28  N    8.867431   7.155277   4.694795   3.720358   4.463563
    29  C    7.650727   5.739508   3.474363   3.559176   3.846906
    30  O    7.202685   5.725548   3.364795   3.632531   3.091268
    31  O    7.404173   5.346299   3.488983   4.165197   4.310380
    32  H    8.189060   5.944986   4.118165   4.423231   5.050256
    33  H    9.672389   7.902087   5.472680   4.156328   5.263875
    34  H    9.074919   7.602999   5.127504   4.442438   4.594420
    35  H    7.989522   6.361813   3.897210   2.842699   3.572940
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.941273   0.000000
    23  H    2.335452   3.244820   0.000000
    24  H    3.296845   4.216106   1.589356   0.000000
    25  H    0.985071   1.554080   2.510598   3.167765   0.000000
    26  H    4.239465   4.560844   4.564555   3.957207   4.373659
    27  H    4.143548   4.711926   3.913752   2.893891   4.044369
    28  N    5.227892   5.290577   6.334720   5.741232   4.688728
    29  C    3.624434   3.969671   4.403669   3.887983   2.866329
    30  O    4.132106   4.587351   4.487478   3.608629   3.541828
    31  O    3.125800   3.634761   3.622891   3.313610   2.203016
    32  H    3.448209   3.759772   4.325215   4.199783   2.484732
    33  H    5.918378   5.848047   7.222323   6.709763   5.418239
    34  H    5.826228   6.010522   6.622757   5.808464   5.240739
    35  H    4.689638   4.759642   5.789541   5.233927   4.310157
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.476008   0.000000
    28  N    3.997067   3.940603   0.000000
    29  C    3.856103   3.235357   2.254956   0.000000
    30  O    3.122690   2.302206   2.269996   1.215748   0.000000
    31  O    4.566277   3.758192   3.581505   1.346764   2.186589
    32  H    5.190209   4.532554   3.549642   1.614908   2.736093
    33  H    4.682118   4.826191   1.005241   3.157004   3.275090
    34  H    4.199157   3.916207   0.983130   2.536852   2.208035
    35  H    3.024915   3.190756   1.031223   2.299836   2.080940
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.928623   0.000000
    33  H    4.435296   4.260465   0.000000
    34  H    3.831651   3.908153   1.600190   0.000000
    35  H    3.596352   3.746246   1.695479   1.636290   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 4.59D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.999944   -0.966615   -0.591416
      2          6           0        3.801218   -0.137323   -0.218151
      3          1           0        5.873775   -0.307776   -0.377384
      4          1           0        5.002119   -1.233544   -1.643396
      5          1           0        5.073105   -1.875473    0.004490
      6          1           0        3.676953    0.795239   -0.801239
      7          6           0       -3.728419   -2.317396    0.541576
      8          6           0       -2.913630   -1.014976    0.418970
      9          1           0       -4.030516   -2.687722   -0.431165
     10          1           0       -4.623635   -2.219200    1.145743
     11          1           0       -3.100515   -3.060521    1.018742
     12          6           0       -3.537499    0.164813   -0.257632
     13          7           0       -1.643844   -1.162091   -0.211825
     14          1           0       -2.663168   -0.769585    1.449773
     15          8           0       -4.617087    0.765328    0.214243
     16          1           0       -4.933926    0.362632    1.020118
     17          8           0       -2.866710    0.725744   -1.079554
     18         29           0       -0.606905    0.550798   -0.062924
     19         17           0        0.908606    2.218708    0.000153
     20          8           0       -0.453892    0.442588    1.938464
     21          8           0       -0.262300    0.305437   -2.000508
     22          1           0        0.070792    1.075917   -2.426423
     23          1           0       -1.706572   -1.348318   -1.204574
     24          1           0       -1.212745   -1.996170    0.160151
     25          1           0        0.470200   -0.352017   -1.960979
     26          1           0        0.148344    1.152532    2.133118
     27          1           0        0.171402   -0.322039    2.072226
     28          7           0        3.932960    0.362917    1.118360
     29          6           0        2.525977   -0.951266   -0.055585
     30          8           0        2.134144   -1.021462    1.093146
     31          8           0        1.890205   -1.711888   -0.967189
     32          1           0        2.599595   -1.564018   -1.547914
     33          1           0        4.717448    0.991457    1.123380
     34          1           0        4.080440   -0.291111    1.837416
     35          1           0        3.036587    0.843360    1.288973
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7405402      0.2136094      0.1975780
 Leave Link  202 at Thu Mar  4 19:36:24 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1952.8344160069 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2496
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.69D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     166
 GePol: Fraction of low-weight points (<1% of avg)   =       6.65%
 GePol: Cavity surface area                          =    333.408 Ang**2
 GePol: Cavity volume                                =    361.026 Ang**3
 Leave Link  301 at Thu Mar  4 19:36:24 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.62D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   539   539   539   539 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 19:36:25 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 19:36:25 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.994993    0.087356   -0.013834    0.046538 Ang=  11.47 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7538 S= 0.5019
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.69627975701    
 Leave Link  401 at Thu Mar  4 19:36:36 2021, MaxMem=   805306368 cpu:        44.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18690048.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2480.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.37D-15 for   2109    581.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2480.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.70D-13 for   2066   2065.
 E= -2898.91937508717    
 DIIS: error= 2.42D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2898.91937508717     IErMin= 1 ErrMin= 2.42D-02
 ErrMax= 2.42D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D+00 BMatP= 5.45D+00
 IDIUse=3 WtCom= 7.58D-01 WtEn= 2.42D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.82D-03 MaxDP=6.11D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.47D-03    CP:  8.25D-01
 E= -2899.69912404382     Delta-E=       -0.779748956645 Rises=F Damp=F
 DIIS: error= 7.70D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2899.69912404382     IErMin= 1 ErrMin= 2.42D-02
 ErrMax= 7.70D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D+01 BMatP= 5.45D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.000D+00 0.100D+01
 Gap=     1.090 Goal=   None    Shift=    0.000
 Gap=     0.490 Goal=   None    Shift=    0.000
 RMSDP=1.19D-02 MaxDP=2.23D+00 DE=-7.80D-01 OVMax= 7.21D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.11D-02    CP:  1.12D+00  1.02D+00
 E= -2897.42415942721     Delta-E=        2.274964616608 Rises=F Damp=F
 DIIS: error= 1.42D-01 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2899.69912404382     IErMin= 1 ErrMin= 2.42D-02
 ErrMax= 1.42D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D+01 BMatP= 5.45D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.691D+00 0.309D+00
 Coeff:      0.000D+00 0.691D+00 0.309D+00
 Gap=     0.463 Goal=   None    Shift=    0.000
 Gap=     0.030 Goal=   None    Shift=    0.000
 RMSDP=7.87D-03 MaxDP=9.55D-01 DE= 2.27D+00 OVMax= 9.63D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.24D-03    CP:  9.58D-01  9.18D-01  3.98D-01
 E= -2900.97754603149     Delta-E=       -3.553386604282 Rises=F Damp=F
 DIIS: error= 2.10D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.97754603149     IErMin= 4 ErrMin= 2.10D-02
 ErrMax= 2.10D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-01 BMatP= 5.45D+00
 IDIUse=3 WtCom= 7.90D-01 WtEn= 2.10D-01
 Coeff-Com:  0.514D-01 0.137D+00-0.181D-01 0.829D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.406D-01 0.108D+00-0.143D-01 0.865D+00
 Gap=     0.404 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=1.81D-03 MaxDP=1.63D-01 DE=-3.55D+00 OVMax= 1.03D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.56D-03    CP:  9.40D-01  8.88D-01  3.24D-01  9.66D-01
 E= -2901.04284854325     Delta-E=       -0.065302511755 Rises=F Damp=F
 DIIS: error= 1.29D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.04284854325     IErMin= 5 ErrMin= 1.29D-02
 ErrMax= 1.29D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-01 BMatP= 8.70D-01
 IDIUse=3 WtCom= 8.71D-01 WtEn= 1.29D-01
 Coeff-Com:  0.545D-02 0.213D-01-0.466D-02 0.463D+00 0.515D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.328D+00 0.672D+00
 Coeff:      0.475D-02 0.186D-01-0.406D-02 0.445D+00 0.535D+00
 Gap=     0.387 Goal=   None    Shift=    0.000
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=7.55D-04 MaxDP=7.45D-02 DE=-6.53D-02 OVMax= 6.75D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.57D-04    CP:  9.46D-01  8.93D-01  3.44D-01  1.01D+00  6.61D-01
 E= -2901.10247412811     Delta-E=       -0.059625584860 Rises=F Damp=F
 DIIS: error= 2.38D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.10247412811     IErMin= 6 ErrMin= 2.38D-03
 ErrMax= 2.38D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-02 BMatP= 4.77D-01
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02
 Coeff-Com: -0.166D-02-0.632D-02 0.340D-02 0.147D+00 0.244D+00 0.614D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.162D-02-0.617D-02 0.332D-02 0.143D+00 0.238D+00 0.624D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.19D-04 MaxDP=2.77D-02 DE=-5.96D-02 OVMax= 2.04D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.60D-04    CP:  9.48D-01  8.96D-01  3.52D-01  1.01D+00  7.05D-01
                    CP:  8.11D-01
 E= -2901.10628909446     Delta-E=       -0.003814966351 Rises=F Damp=F
 DIIS: error= 1.57D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.10628909446     IErMin= 7 ErrMin= 1.57D-03
 ErrMax= 1.57D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-03 BMatP= 2.19D-02
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02
 Coeff-Com:  0.768D-04-0.523D-02 0.555D-02 0.351D-02 0.246D-01 0.234D+00
 Coeff-Com:  0.737D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.756D-04-0.514D-02 0.546D-02 0.345D-02 0.242D-01 0.230D+00
 Coeff:      0.742D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.18D-04 MaxDP=1.28D-02 DE=-3.81D-03 OVMax= 8.16D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.24D-05    CP:  9.50D-01  8.96D-01  3.58D-01  1.00D+00  7.05D-01
                    CP:  8.93D-01  1.02D+00
 E= -2901.10693814520     Delta-E=       -0.000649050745 Rises=F Damp=F
 DIIS: error= 5.00D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.10693814520     IErMin= 8 ErrMin= 5.00D-04
 ErrMax= 5.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-04 BMatP= 3.46D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.00D-03
 Coeff-Com: -0.103D-04-0.692D-03 0.415D-03-0.174D-01-0.338D-01-0.954D-01
 Coeff-Com:  0.836D-01 0.106D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.103D-04-0.688D-03 0.412D-03-0.173D-01-0.337D-01-0.949D-01
 Coeff:      0.832D-01 0.106D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.88D-05 MaxDP=1.47D-02 DE=-6.49D-04 OVMax= 8.49D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.44D-05    CP:  9.52D-01  8.97D-01  3.63D-01  9.97D-01  7.11D-01
                    CP:  9.37D-01  1.15D+00  1.18D+00
 E= -2901.10711598258     Delta-E=       -0.000177837375 Rises=F Damp=F
 DIIS: error= 1.86D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.10711598258     IErMin= 9 ErrMin= 1.86D-04
 ErrMax= 1.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-05 BMatP= 3.15D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
 Coeff-Com:  0.189D-03 0.337D-03-0.252D-03-0.843D-02-0.171D-01-0.654D-01
 Coeff-Com: -0.641D-01 0.422D+00 0.732D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.189D-03 0.337D-03-0.252D-03-0.841D-02-0.171D-01-0.653D-01
 Coeff:     -0.640D-01 0.422D+00 0.733D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.87D-05 MaxDP=5.11D-03 DE=-1.78D-04 OVMax= 2.67D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.42D-05    CP:  9.52D-01  8.97D-01  3.64D-01  9.93D-01  7.09D-01
                    CP:  9.32D-01  1.22D+00  1.39D+00  8.91D-01
 E= -2901.10714859480     Delta-E=       -0.000032612222 Rises=F Damp=F
 DIIS: error= 1.43D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.10714859480     IErMin=10 ErrMin= 1.43D-04
 ErrMax= 1.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 6.73D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03
 Coeff-Com:  0.664D-05 0.159D-03 0.984D-04 0.718D-03 0.173D-02 0.551D-02
 Coeff-Com: -0.271D-01-0.987D-01 0.152D+00 0.966D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.663D-05 0.159D-03 0.983D-04 0.717D-03 0.173D-02 0.551D-02
 Coeff:     -0.271D-01-0.986D-01 0.152D+00 0.966D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.19D-05 MaxDP=1.27D-03 DE=-3.26D-05 OVMax= 1.76D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.70D-06    CP:  9.52D-01  8.97D-01  3.64D-01  9.92D-01  7.08D-01
                    CP:  9.33D-01  1.22D+00  1.43D+00  1.06D+00  1.32D+00
 E= -2901.10716005702     Delta-E=       -0.000011462221 Rises=F Damp=F
 DIIS: error= 1.28D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.10716005702     IErMin=11 ErrMin= 1.28D-04
 ErrMax= 1.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-06 BMatP= 1.25D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03
 Coeff-Com: -0.789D-05 0.365D-04 0.105D-03 0.177D-02 0.331D-02 0.961D-02
 Coeff-Com: -0.126D-01-0.995D-01-0.312D-01 0.430D+00 0.699D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.788D-05 0.365D-04 0.105D-03 0.177D-02 0.330D-02 0.959D-02
 Coeff:     -0.126D-01-0.994D-01-0.312D-01 0.429D+00 0.699D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.30D-06 MaxDP=6.41D-04 DE=-1.15D-05 OVMax= 1.22D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.62D-06    CP:  9.52D-01  8.97D-01  3.64D-01  9.92D-01  7.08D-01
                    CP:  9.34D-01  1.22D+00  1.45D+00  1.12D+00  1.51D+00
                    CP:  1.05D+00
 E= -2901.10716535688     Delta-E=       -0.000005299854 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.10716535688     IErMin=12 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 6.79D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com: -0.272D-04-0.567D-04-0.450D-04 0.659D-03 0.358D-03-0.248D-02
 Coeff-Com:  0.404D-02 0.377D-01-0.755D-01-0.438D+00 0.123D+00 0.135D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.272D-04-0.566D-04-0.449D-04 0.659D-03 0.358D-03-0.248D-02
 Coeff:      0.404D-02 0.377D-01-0.754D-01-0.438D+00 0.123D+00 0.135D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=7.83D-06 MaxDP=6.56D-04 DE=-5.30D-06 OVMax= 2.22D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.22D-06    CP:  9.52D-01  8.97D-01  3.65D-01  9.91D-01  7.08D-01
                    CP:  9.35D-01  1.22D+00  1.47D+00  1.17D+00  1.69D+00
                    CP:  1.46D+00  2.11D+00
 E= -2901.10717241762     Delta-E=       -0.000007060744 Rises=F Damp=F
 DIIS: error= 8.73D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.10717241762     IErMin=13 ErrMin= 8.73D-05
 ErrMax= 8.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 3.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-04-0.269D-04-0.885D-04-0.824D-03-0.138D-02-0.199D-02
 Coeff-Com:  0.162D-01 0.371D-01-0.140D-01-0.268D+00-0.287D+00 0.179D+00
 Coeff-Com:  0.134D+01
 Coeff:      0.122D-04-0.269D-04-0.885D-04-0.824D-03-0.138D-02-0.199D-02
 Coeff:      0.162D-01 0.371D-01-0.140D-01-0.268D+00-0.287D+00 0.179D+00
 Coeff:      0.134D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.34D-06 MaxDP=6.75D-04 DE=-7.06D-06 OVMax= 2.30D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.47D-06    CP:  9.52D-01  8.97D-01  3.64D-01  9.91D-01  7.08D-01
                    CP:  9.34D-01  1.22D+00  1.47D+00  1.18D+00  1.81D+00
                    CP:  1.85D+00  2.97D+00  1.74D+00
 E= -2901.10717778512     Delta-E=       -0.000005367496 Rises=F Damp=F
 DIIS: error= 6.09D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.10717778512     IErMin=14 ErrMin= 6.09D-05
 ErrMax= 6.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.386D-05 0.381D-04-0.225D-04-0.109D-02-0.812D-03 0.392D-02
 Coeff-Com:  0.120D-01-0.346D-01 0.459D-01 0.289D+00-0.176D+00-0.117D+01
 Coeff-Com:  0.437D+00 0.159D+01
 Coeff:      0.386D-05 0.381D-04-0.225D-04-0.109D-02-0.812D-03 0.392D-02
 Coeff:      0.120D-01-0.346D-01 0.459D-01 0.289D+00-0.176D+00-0.117D+01
 Coeff:      0.437D+00 0.159D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.65D-06 MaxDP=9.52D-04 DE=-5.37D-06 OVMax= 3.18D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.01D-06    CP:  9.52D-01  8.97D-01  3.64D-01  9.92D-01  7.08D-01
                    CP:  9.35D-01  1.23D+00  1.46D+00  1.18D+00  1.88D+00
                    CP:  2.22D+00  3.00D+00  3.00D+00  2.17D+00
 E= -2901.10718202451     Delta-E=       -0.000004239395 Rises=F Damp=F
 DIIS: error= 2.28D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.10718202451     IErMin=15 ErrMin= 2.28D-05
 ErrMax= 2.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 1.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.996D-06 0.281D-04 0.205D-04-0.302D-03-0.721D-04 0.898D-03
 Coeff-Com: -0.152D-02-0.195D-01 0.216D-01 0.163D+00 0.316D-02-0.453D+00
 Coeff-Com: -0.281D+00 0.602D+00 0.965D+00
 Coeff:      0.996D-06 0.281D-04 0.205D-04-0.302D-03-0.721D-04 0.898D-03
 Coeff:     -0.152D-02-0.195D-01 0.216D-01 0.163D+00 0.316D-02-0.453D+00
 Coeff:     -0.281D+00 0.602D+00 0.965D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.23D-06 MaxDP=4.29D-04 DE=-4.24D-06 OVMax= 1.45D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.41D-06    CP:  9.52D-01  8.97D-01  3.64D-01  9.92D-01  7.08D-01
                    CP:  9.36D-01  1.23D+00  1.46D+00  1.19D+00  1.89D+00
                    CP:  2.30D+00  3.00D+00  3.00D+00  2.69D+00  1.52D+00
 E= -2901.10718270817     Delta-E=       -0.000000683656 Rises=F Damp=F
 DIIS: error= 7.55D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.10718270817     IErMin=16 ErrMin= 7.55D-06
 ErrMax= 7.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-08 BMatP= 2.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-06 0.129D-05 0.755D-05 0.198D-03 0.212D-03-0.825D-03
 Coeff-Com: -0.431D-02 0.252D-02-0.411D-03-0.996D-02 0.273D-01 0.111D+00
 Coeff-Com: -0.167D+00-0.156D+00 0.272D+00 0.925D+00
 Coeff:      0.194D-06 0.129D-05 0.755D-05 0.198D-03 0.212D-03-0.825D-03
 Coeff:     -0.431D-02 0.252D-02-0.411D-03-0.996D-02 0.273D-01 0.111D+00
 Coeff:     -0.167D+00-0.156D+00 0.272D+00 0.925D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.23D-04 DE=-6.84D-07 OVMax= 3.67D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.34D-07    CP:  9.52D-01  8.97D-01  3.64D-01  9.92D-01  7.08D-01
                    CP:  9.36D-01  1.23D+00  1.47D+00  1.19D+00  1.89D+00
                    CP:  2.32D+00  3.00D+00  3.00D+00  2.95D+00  1.60D+00
                    CP:  1.19D+00
 E= -2901.10718276536     Delta-E=       -0.000000057195 Rises=F Damp=F
 DIIS: error= 3.98D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.10718276536     IErMin=17 ErrMin= 3.98D-06
 ErrMax= 3.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-09 BMatP= 4.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-06-0.248D-05 0.111D-06 0.913D-04 0.495D-04-0.242D-03
 Coeff-Com: -0.844D-03 0.324D-02-0.308D-02-0.223D-01 0.588D-02 0.824D-01
 Coeff-Com:  0.338D-02-0.111D+00-0.936D-01 0.195D+00 0.941D+00
 Coeff:     -0.199D-06-0.248D-05 0.111D-06 0.913D-04 0.495D-04-0.242D-03
 Coeff:     -0.844D-03 0.324D-02-0.308D-02-0.223D-01 0.588D-02 0.824D-01
 Coeff:      0.338D-02-0.111D+00-0.936D-01 0.195D+00 0.941D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.66D-07 MaxDP=2.72D-05 DE=-5.72D-08 OVMax= 7.76D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.18D-07    CP:  9.52D-01  8.97D-01  3.64D-01  9.92D-01  7.08D-01
                    CP:  9.36D-01  1.23D+00  1.47D+00  1.19D+00  1.89D+00
                    CP:  2.32D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.24D+00  1.23D+00
 E= -2901.10718277526     Delta-E=       -0.000000009901 Rises=F Damp=F
 DIIS: error= 3.43D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.10718277526     IErMin=18 ErrMin= 3.43D-06
 ErrMax= 3.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-09 BMatP= 8.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.980D-07-0.257D-06-0.188D-05-0.311D-04-0.467D-04 0.181D-03
 Coeff-Com:  0.835D-03-0.174D-03-0.433D-03 0.117D-03-0.354D-02-0.146D-01
 Coeff-Com:  0.342D-01 0.202D-01-0.755D-01-0.176D+00 0.148D+00 0.107D+01
 Coeff:     -0.980D-07-0.257D-06-0.188D-05-0.311D-04-0.467D-04 0.181D-03
 Coeff:      0.835D-03-0.174D-03-0.433D-03 0.117D-03-0.354D-02-0.146D-01
 Coeff:      0.342D-01 0.202D-01-0.755D-01-0.176D+00 0.148D+00 0.107D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.35D-07 MaxDP=1.73D-05 DE=-9.90D-09 OVMax= 6.00D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.32D-07    CP:  9.52D-01  8.97D-01  3.64D-01  9.92D-01  7.08D-01
                    CP:  9.36D-01  1.23D+00  1.47D+00  1.19D+00  1.89D+00
                    CP:  2.32D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.27D+00  1.38D+00  1.51D+00
 E= -2901.10718278126     Delta-E=       -0.000000005992 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.10718278126     IErMin=19 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 3.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-06 0.448D-06-0.761D-06-0.431D-04-0.244D-04 0.137D-03
 Coeff-Com:  0.592D-03-0.133D-02 0.988D-03 0.801D-02-0.234D-02-0.338D-01
 Coeff-Com:  0.604D-02 0.455D-01 0.212D-01-0.117D+00-0.347D+00 0.223D+00
 Coeff-Com:  0.120D+01
 Coeff:     -0.125D-06 0.448D-06-0.761D-06-0.431D-04-0.244D-04 0.137D-03
 Coeff:      0.592D-03-0.133D-02 0.988D-03 0.801D-02-0.234D-02-0.338D-01
 Coeff:      0.604D-02 0.455D-01 0.212D-01-0.117D+00-0.347D+00 0.223D+00
 Coeff:      0.120D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.91D-07 MaxDP=1.49D-05 DE=-5.99D-09 OVMax= 6.00D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.45D-08    CP:  9.52D-01  8.97D-01  3.64D-01  9.92D-01  7.08D-01
                    CP:  9.36D-01  1.23D+00  1.47D+00  1.19D+00  1.89D+00
                    CP:  2.32D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.28D+00  1.50D+00  2.04D+00  1.78D+00
 E= -2901.10718278640     Delta-E=       -0.000000005145 Rises=F Damp=F
 DIIS: error= 2.41D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.10718278640     IErMin=20 ErrMin= 2.41D-06
 ErrMax= 2.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 2.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.301D-06-0.816D-07 0.143D-05 0.991D-05 0.276D-04-0.129D-03
 Coeff-Com: -0.434D-03 0.131D-05 0.561D-03 0.356D-03 0.951D-03 0.476D-02
 Coeff-Com: -0.201D-01-0.642D-02 0.559D-01 0.100D+00-0.153D+00-0.758D+00
 Coeff-Com:  0.170D+00 0.160D+01
 Coeff:      0.301D-06-0.816D-07 0.143D-05 0.991D-05 0.276D-04-0.129D-03
 Coeff:     -0.434D-03 0.131D-05 0.561D-03 0.356D-03 0.951D-03 0.476D-02
 Coeff:     -0.201D-01-0.642D-02 0.559D-01 0.100D+00-0.153D+00-0.758D+00
 Coeff:      0.170D+00 0.160D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.40D-07 MaxDP=1.76D-05 DE=-5.15D-09 OVMax= 8.41D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.10718279141     Delta-E=       -0.000000005005 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.10718279141     IErMin=20 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-10 BMatP= 1.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-06 0.867D-07 0.221D-04 0.432D-05-0.683D-04-0.362D-03
 Coeff-Com:  0.681D-03-0.307D-03-0.280D-02 0.907D-04 0.132D-01 0.107D-03
 Coeff-Com: -0.177D-01-0.192D-01 0.475D-01 0.203D+00-0.465D-01-0.683D+00
 Coeff-Com: -0.145D+00 0.165D+01
 Coeff:     -0.265D-06 0.867D-07 0.221D-04 0.432D-05-0.683D-04-0.362D-03
 Coeff:      0.681D-03-0.307D-03-0.280D-02 0.907D-04 0.132D-01 0.107D-03
 Coeff:     -0.177D-01-0.192D-01 0.475D-01 0.203D+00-0.465D-01-0.683D+00
 Coeff:     -0.145D+00 0.165D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.05D-07 MaxDP=1.73D-05 DE=-5.00D-09 OVMax= 7.27D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.98D-07    CP:  1.00D+00
 E= -2901.10718279397     Delta-E=       -0.000000002562 Rises=F Damp=F
 DIIS: error= 8.52D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.10718279397     IErMin=20 ErrMin= 8.52D-07
 ErrMax= 8.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 5.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-06 0.517D-05-0.483D-05 0.439D-04 0.202D-04 0.122D-03
 Coeff-Com: -0.392D-03-0.587D-03 0.502D-03 0.303D-02 0.433D-02-0.413D-02
 Coeff-Com: -0.226D-01-0.142D-01 0.110D+00 0.244D+00-0.265D+00-0.617D+00
 Coeff-Com:  0.506D+00 0.106D+01
 Coeff:      0.130D-06 0.517D-05-0.483D-05 0.439D-04 0.202D-04 0.122D-03
 Coeff:     -0.392D-03-0.587D-03 0.502D-03 0.303D-02 0.433D-02-0.413D-02
 Coeff:     -0.226D-01-0.142D-01 0.110D+00 0.244D+00-0.265D+00-0.617D+00
 Coeff:      0.506D+00 0.106D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.47D-08 MaxDP=8.55D-06 DE=-2.56D-09 OVMax= 3.54D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.84D-08    CP:  1.00D+00  1.31D+00
 E= -2901.10718279455     Delta-E=       -0.000000000585 Rises=F Damp=F
 DIIS: error= 4.84D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.10718279455     IErMin=20 ErrMin= 4.84D-07
 ErrMax= 4.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-11 BMatP= 2.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.786D-05-0.276D-05 0.344D-04 0.155D-03-0.199D-03 0.301D-04
 Coeff-Com:  0.747D-03 0.160D-03-0.401D-02 0.771D-03 0.546D-02 0.263D-02
 Coeff-Com: -0.220D-01-0.571D-01 0.784D-01 0.213D+00-0.823D-01-0.567D+00
 Coeff-Com:  0.252D+00 0.118D+01
 Coeff:     -0.786D-05-0.276D-05 0.344D-04 0.155D-03-0.199D-03 0.301D-04
 Coeff:      0.747D-03 0.160D-03-0.401D-02 0.771D-03 0.546D-02 0.263D-02
 Coeff:     -0.220D-01-0.571D-01 0.784D-01 0.213D+00-0.823D-01-0.567D+00
 Coeff:      0.252D+00 0.118D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.18D-08 MaxDP=4.60D-06 DE=-5.85D-10 OVMax= 1.98D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.37D-08    CP:  1.00D+00  1.45D+00  1.64D+00
 E= -2901.10718279471     Delta-E=       -0.000000000161 Rises=F Damp=F
 DIIS: error= 2.76D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.10718279471     IErMin=20 ErrMin= 2.76D-07
 ErrMax= 2.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-11 BMatP= 7.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.505D-05-0.114D-04 0.872D-05-0.449D-04 0.381D-04-0.240D-03
 Coeff-Com: -0.850D-04-0.452D-05-0.924D-03 0.354D-03 0.660D-02 0.217D-02
 Coeff-Com: -0.409D-01-0.652D-01 0.123D+00 0.191D+00-0.300D+00-0.315D+00
 Coeff-Com:  0.306D+00 0.109D+01
 Coeff:      0.505D-05-0.114D-04 0.872D-05-0.449D-04 0.381D-04-0.240D-03
 Coeff:     -0.850D-04-0.452D-05-0.924D-03 0.354D-03 0.660D-02 0.217D-02
 Coeff:     -0.409D-01-0.652D-01 0.123D+00 0.191D+00-0.300D+00-0.315D+00
 Coeff:      0.306D+00 0.109D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.70D-08 MaxDP=3.08D-06 DE=-1.61D-10 OVMax= 9.15D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  1.00D+00  1.54D+00  1.85D+00  1.60D+00
 E= -2901.10718279483     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 1.64D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.10718279483     IErMin=20 ErrMin= 1.64D-07
 ErrMax= 1.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-12 BMatP= 2.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-04-0.228D-04 0.416D-05 0.713D-04 0.132D-03-0.108D-03
 Coeff-Com: -0.212D-03-0.626D-03 0.189D-04 0.239D-02 0.488D-02-0.205D-02
 Coeff-Com: -0.447D-01-0.104D-01 0.931D-01 0.507D-01-0.174D+00-0.245D+00
 Coeff-Com:  0.311D+00 0.101D+01
 Coeff:     -0.114D-04-0.228D-04 0.416D-05 0.713D-04 0.132D-03-0.108D-03
 Coeff:     -0.212D-03-0.626D-03 0.189D-04 0.239D-02 0.488D-02-0.205D-02
 Coeff:     -0.447D-01-0.104D-01 0.931D-01 0.507D-01-0.174D+00-0.245D+00
 Coeff:      0.311D+00 0.101D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.80D-08 MaxDP=1.81D-06 DE=-1.16D-10 OVMax= 3.91D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.41D-09    CP:  1.00D+00  1.56D+00  1.95D+00  1.95D+00  1.34D+00
 E= -2901.10718279487     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.10718279487     IErMin=20 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-12 BMatP= 8.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.621D-05-0.146D-04 0.993D-05 0.888D-04 0.977D-05-0.191D-03
 Coeff-Com: -0.183D-03 0.233D-03 0.446D-03 0.784D-03 0.571D-03-0.396D-02
 Coeff-Com: -0.105D-01-0.415D-03 0.429D-01 0.110D-01-0.938D-01-0.147D+00
 Coeff-Com:  0.182D+00 0.102D+01
 Coeff:     -0.621D-05-0.146D-04 0.993D-05 0.888D-04 0.977D-05-0.191D-03
 Coeff:     -0.183D-03 0.233D-03 0.446D-03 0.784D-03 0.571D-03-0.396D-02
 Coeff:     -0.105D-01-0.415D-03 0.429D-01 0.110D-01-0.938D-01-0.147D+00
 Coeff:      0.182D+00 0.102D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.27D-09 MaxDP=7.20D-07 DE=-4.55D-11 OVMax= 1.31D-06

 Error on total polarization charges =  0.01112
 SCF Done:  E(UBHandHLYP) =  -2901.10718279     A.U. after   26 cycles
            NFock= 26  Conv=0.83D-08     -V/T= 2.0013
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.897318848032D+03 PE=-1.075678554577D+04 EE= 3.005525098936D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu Mar  4 20:08:00 2021, MaxMem=   805306368 cpu:      7535.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     216
 Leave Link  701 at Thu Mar  4 20:08:08 2021, MaxMem=   805306368 cpu:        32.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 20:08:09 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 20:10:27 2021, MaxMem=   805306368 cpu:       554.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.00073058D+00-2.98756765D+00 1.41384292D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.020618554   -0.012258187    0.003731984
      2        6           0.012251950   -0.001780906   -0.028151406
      3        1           0.007773077    0.013562294   -0.014328136
      4        1          -0.000473111   -0.001416161    0.002326375
      5        1           0.000615009   -0.004086955    0.000654474
      6        1          -0.000845989    0.017922850   -0.012592169
      7        6          -0.000978790   -0.006113566   -0.009308724
      8        6           0.027598330    0.030448186    0.015688869
      9        1          -0.000917311    0.000325451   -0.001497508
     10        1          -0.001376176   -0.005017188    0.002696417
     11        1           0.000059793    0.000443719   -0.000264245
     12        6          -0.006141513   -0.022952893    0.030500479
     13        7          -0.029504421    0.017454781   -0.014294182
     14        1           0.008570731   -0.009827433    0.002855266
     15        8          -0.002178593    0.010986062   -0.008909834
     16        1           0.003885726    0.003017559   -0.001480797
     17        8           0.013704266   -0.011774797   -0.011678852
     18       29          -0.001534251   -0.003086628   -0.002276144
     19       17          -0.002270533   -0.002506166    0.002506294
     20        8          -0.030204870    0.034166973   -0.009178723
     21        8          -0.018829535    0.035052811   -0.004949558
     22        1          -0.007660940   -0.016192495   -0.003571006
     23        1           0.006628299   -0.002229218    0.001199726
     24        1          -0.005002075   -0.000785639    0.003992263
     25        1           0.017603879   -0.019723562   -0.007094126
     26        1           0.004301451   -0.013911850    0.010668214
     27        1           0.026307606   -0.013964187    0.003498681
     28        7           0.001901038   -0.047934554    0.021005555
     29        6           0.048147025    0.057501652    0.056282089
     30        8           0.013138066   -0.007030044   -0.025117896
     31        8          -0.029903151   -0.035216915    0.036910554
     32        1          -0.012547670   -0.001545834   -0.072794169
     33        1          -0.000543996   -0.009892437    0.010224800
     34        1          -0.001340814    0.028424187    0.008242443
     35        1          -0.019613952   -0.000058912    0.014502992
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.072794169 RMS     0.018913333
 Leave Link  716 at Thu Mar  4 20:10:27 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.065059852 RMS     0.014764240
 Search for a local minimum.
 Step number  23 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14764D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   23   22
 DE=  9.29D-02 DEPred=-3.92D-02 R=-2.37D+00
 Trust test=-2.37D+00 RLast= 3.36D+00 DXMaxT set to 5.00D-02
 ITU= -1  0  0 -1  0  0  0  0  0  0  0  0  1  0  0  1 -1  1  1  0
 ITU= -1 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.98673.
 Iteration  1 RMS(Cart)=  0.28983781 RMS(Int)=  0.17258166
 Iteration  2 RMS(Cart)=  0.16572381 RMS(Int)=  0.11759961
 Iteration  3 RMS(Cart)=  0.14612051 RMS(Int)=  0.08639043
 Iteration  4 RMS(Cart)=  0.16413968 RMS(Int)=  0.05671342
 Iteration  5 RMS(Cart)=  0.17263264 RMS(Int)=  0.02843565
 Iteration  6 RMS(Cart)=  0.16688258 RMS(Int)=  0.00519893
 Iteration  7 RMS(Cart)=  0.01613887 RMS(Int)=  0.00060439
 Iteration  8 RMS(Cart)=  0.00011842 RMS(Int)=  0.00060274
 Iteration  9 RMS(Cart)=  0.00000004 RMS(Int)=  0.00060274
 ITry= 1 IFail=0 DXMaxC= 2.93D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84339   0.01182   0.02878   0.00000   0.02878   2.87218
    R2        2.10724  -0.01900  -0.05975   0.00000  -0.05975   2.04749
    R3        2.05095  -0.00211  -0.00481   0.00000  -0.00481   2.04614
    R4        2.05840  -0.00388  -0.01009   0.00000  -0.01009   2.04830
    R5        2.09163  -0.01489  -0.04113   0.00000  -0.04113   2.05051
    R6        2.70822   0.05449   0.10615   0.00000   0.10615   2.81437
    R7        2.87535   0.02769  -0.01188   0.00000  -0.01188   2.86347
    R8        2.91239  -0.00809  -0.03390   0.00000  -0.03390   2.87849
    R9        2.04809   0.00128   0.00221   0.00000   0.00221   2.05030
   R10        2.04935  -0.00056   0.00083   0.00000   0.00083   2.05018
   R11        2.04771   0.00025  -0.00063   0.00000  -0.00063   2.04708
   R12        2.82759   0.02084   0.04291   0.00000   0.04291   2.87051
   R13        2.69371   0.04496   0.08421   0.00000   0.08421   2.77792
   R14        2.05755   0.00023  -0.00383   0.00000  -0.00383   2.05372
   R15        2.49901  -0.00681  -0.01932   0.00000  -0.01932   2.47970
   R16        2.26780   0.00566   0.00494   0.00000   0.00494   2.27273
   R17        3.79426   0.00592   0.05825   0.00000   0.05825   3.85251
   R18        1.91243  -0.00078  -0.00206   0.00000  -0.00206   1.91036
   R19        1.90843   0.00193  -0.00192   0.00000  -0.00192   1.90651
   R20        1.80465   0.00257   0.00175   0.00000   0.00175   1.80640
   R21        4.26035   0.00402   0.01231   0.00000   0.01231   4.27265
   R22        3.79862   0.00706   0.13148   0.00000   0.13148   3.93010
   R23        3.74776   0.01757   0.18671   0.00000   0.18671   3.93446
   R24        1.79733   0.01184   0.00966   0.00000   0.00966   1.80699
   R25        1.88361  -0.02817  -0.07606   0.00000  -0.07606   1.80755
   R26        1.77875   0.01811   0.02680   0.00000   0.02680   1.80554
   R27        1.86151  -0.02555  -0.04720   0.00000  -0.04720   1.81431
   R28        4.16310  -0.00114  -0.36023   0.00000  -0.36023   3.80287
   R29        1.89963   0.00928   0.01826   0.00000   0.01826   1.91789
   R30        1.85785   0.02885   0.06048   0.00000   0.06048   1.91832
   R31        1.94873  -0.01394  -0.02901   0.00000  -0.02901   1.91972
   R32        2.29743  -0.01916  -0.03498   0.00000  -0.03498   2.26245
   R33        2.54501   0.00518  -0.05883   0.00000  -0.05883   2.48619
   R34        1.75484   0.04522   0.05420   0.00000   0.05420   1.80904
    A1        1.82456   0.01416   0.08680   0.00000   0.08680   1.91136
    A2        1.95800  -0.00221  -0.03092   0.00000  -0.03092   1.92708
    A3        1.95807  -0.00304  -0.01088   0.00000  -0.01087   1.94720
    A4        1.90687  -0.00607  -0.03474   0.00000  -0.03475   1.87212
    A5        1.91276  -0.00444  -0.00482   0.00000  -0.00480   1.90796
    A6        1.90173   0.00160  -0.00526   0.00000  -0.00525   1.89648
    A7        2.00769   0.00436  -0.07918   0.00000  -0.07913   1.92856
    A8        1.92889  -0.01470   0.00116   0.00000   0.00120   1.93009
    A9        1.98163  -0.01353   0.01178   0.00000   0.01187   1.99350
   A10        1.77983  -0.00207   0.07495   0.00000   0.07489   1.85472
   A11        1.99643  -0.00725  -0.11158   0.00000  -0.11147   1.88496
   A12        1.73567   0.03882   0.12999   0.00000   0.13001   1.86568
   A13        1.94413   0.00124  -0.00036   0.00000  -0.00035   1.94377
   A14        1.98692  -0.00859  -0.03111   0.00000  -0.03111   1.95581
   A15        1.88413   0.00194   0.02047   0.00000   0.02047   1.90460
   A16        1.87640   0.00368   0.02032   0.00000   0.02032   1.89672
   A17        1.89908  -0.00069  -0.00181   0.00000  -0.00181   1.89727
   A18        1.87037   0.00267  -0.00722   0.00000  -0.00722   1.86315
   A19        2.07358  -0.01449  -0.08167   0.00000  -0.08167   1.99191
   A20        2.00307  -0.02075  -0.03746   0.00000  -0.03745   1.96562
   A21        1.80983   0.01172   0.09908   0.00000   0.09911   1.90894
   A22        1.82625   0.03246   0.05396   0.00000   0.05399   1.88024
   A23        1.92442  -0.01039  -0.08781   0.00000  -0.08782   1.83660
   A24        1.81038   0.00166   0.06227   0.00000   0.06227   1.87264
   A25        2.13776  -0.02331  -0.07116   0.00000  -0.07105   2.06671
   A26        2.03219   0.03156   0.09664   0.00000   0.09674   2.12893
   A27        2.08111  -0.00527   0.00568   0.00000   0.00578   2.08690
   A28        1.91685   0.01738   0.07568   0.00000   0.07567   1.99252
   A29        1.98000  -0.00713  -0.06487   0.00000  -0.06488   1.91512
   A30        1.87811  -0.00445   0.02872   0.00000   0.02871   1.90682
   A31        1.83563  -0.00515  -0.00461   0.00000  -0.00462   1.83101
   A32        2.04520  -0.00723  -0.08269   0.00000  -0.08267   1.96253
   A33        1.80884   0.00506   0.03984   0.00000   0.03984   1.84867
   A34        1.96111   0.00177   0.01428   0.00000   0.01428   1.97539
   A35        1.63807  -0.01053  -0.09079   0.00000  -0.09049   1.54758
   A36        1.48242   0.00848   0.03500   0.00000   0.03511   1.51753
   A37        1.53159   0.00296   0.05809   0.00000   0.05833   1.58992
   A38        1.57286  -0.00004   0.06365   0.00000   0.06372   1.63657
   A39        1.78420   0.00496   0.15559   0.00000   0.15624   1.94044
   A40        1.79534   0.00778   0.28756   0.00000   0.28821   2.08354
   A41        1.71926   0.00503   0.14109   0.00000   0.14215   1.86141
   A42        1.98482   0.00429   0.00319   0.00000   0.00330   1.98812
   A43        1.74424   0.00876   0.23056   0.00000   0.23068   1.97492
   A44        1.87689  -0.00727  -0.01272   0.00000  -0.01254   1.86435
   A45        2.71261  -0.01138  -0.12058   0.00000  -0.12058   2.59203
   A46        1.86988   0.00922   0.06253   0.00000   0.06256   1.93244
   A47        2.05293  -0.01369  -0.09729   0.00000  -0.09733   1.95560
   A48        1.81008   0.02563   0.13598   0.00000   0.13599   1.94607
   A49        1.87050   0.00093   0.00715   0.00000   0.00713   1.87763
   A50        1.96732  -0.01578  -0.08376   0.00000  -0.08368   1.88364
   A51        1.89581  -0.00727  -0.03086   0.00000  -0.03091   1.86491
   A52        1.98445   0.05004   0.14284   0.00000   0.14289   2.12734
   A53        2.24651  -0.05728  -0.19267   0.00000  -0.19262   2.05389
   A54        2.04296   0.00769   0.05888   0.00000   0.05893   2.10189
   A55        1.83486  -0.00961   0.16113   0.00000   0.16551   2.00038
   A56        1.68304  -0.01033   0.57161   0.00000   0.57595   2.25899
   A57        1.54353   0.06506   0.46107   0.00000   0.46552   2.00905
   A58        3.05528   0.00844   0.09865   0.00000   0.09882   3.15410
   A59        3.10444   0.00292   0.12174   0.00000   0.12204   3.22649
   A60        3.32047  -0.00249  -0.25482   0.00000  -0.25476   3.06571
   A61        2.83543  -0.00177   0.19911   0.00000   0.19903   3.03446
    D1        1.07799   0.00287  -0.03754   0.00000  -0.03753   1.04046
    D2       -0.92548   0.01287  -0.08273   0.00000  -0.08272  -1.00819
    D3       -2.85831  -0.01824  -0.25512   0.00000  -0.25513  -3.11344
    D4       -0.98629   0.00273  -0.03091   0.00000  -0.03091  -1.01720
    D5       -2.98976   0.01272  -0.07609   0.00000  -0.07609  -3.06585
    D6        1.36060  -0.01839  -0.24848   0.00000  -0.24850   1.11209
    D7       -3.13382   0.00457   0.00577   0.00000   0.00577  -3.12806
    D8        1.14589   0.01457  -0.03942   0.00000  -0.03941   1.10648
    D9       -0.78694  -0.01654  -0.21181   0.00000  -0.21183  -0.99877
   D10        1.13335  -0.00116   0.00980   0.00000   0.00985   1.14319
   D11       -0.97270  -0.00052   0.01962   0.00000   0.01965  -0.95306
   D12       -3.06554  -0.00238   0.02307   0.00000   0.02305  -3.04249
   D13       -1.00934   0.00217   0.05899   0.00000   0.05898  -0.95036
   D14       -3.11539   0.00281   0.06881   0.00000   0.06878  -3.04661
   D15        1.07496   0.00095   0.07225   0.00000   0.07219   1.14715
   D16       -3.06172  -0.00216   0.10150   0.00000   0.10154  -2.96018
   D17        1.11542  -0.00152   0.11132   0.00000   0.11134   1.22676
   D18       -0.97742  -0.00338   0.11476   0.00000   0.11474  -0.86268
   D19        1.93473   0.00614   0.17070   0.00000   0.17069   2.10542
   D20       -1.05489   0.00025   0.00603   0.00000   0.00606  -1.04883
   D21       -1.99632  -0.00939  -0.02833   0.00000  -0.02842  -2.02474
   D22        1.29725  -0.01527  -0.19300   0.00000  -0.19305   1.10420
   D23       -0.11411   0.00649   0.07877   0.00000   0.07881  -0.03530
   D24       -3.10373   0.00060  -0.08590   0.00000  -0.08582   3.09363
   D25        1.01800   0.00875  -0.00400   0.00000  -0.00403   1.01396
   D26       -1.16089  -0.00510   0.02392   0.00000   0.02393  -1.13697
   D27       -3.12302  -0.00469  -0.09448   0.00000  -0.09446   3.06571
   D28       -1.10713   0.00926  -0.00774   0.00000  -0.00777  -1.11490
   D29        2.99716  -0.00458   0.02019   0.00000   0.02020   3.01736
   D30        1.03504  -0.00417  -0.09822   0.00000  -0.09819   0.93685
   D31        3.10192   0.00986   0.00669   0.00000   0.00665   3.10858
   D32        0.92303  -0.00398   0.03461   0.00000   0.03462   0.95765
   D33       -1.03909  -0.00358  -0.08380   0.00000  -0.08377  -1.12286
   D34        1.10036  -0.00632  -0.34313   0.00000  -0.34314   0.75722
   D35       -2.31325   0.00574  -0.11002   0.00000  -0.11008  -2.42333
   D36       -2.92045  -0.01648  -0.40901   0.00000  -0.40900   2.95374
   D37       -0.05087  -0.00442  -0.17591   0.00000  -0.17594  -0.22681
   D38       -0.98370  -0.00286  -0.35200   0.00000  -0.35194  -1.33564
   D39        1.88587   0.00919  -0.11890   0.00000  -0.11887   1.76700
   D40       -3.00287  -0.00587  -0.50792   0.00000  -0.50790   2.77241
   D41        1.23192  -0.00662  -0.50882   0.00000  -0.50882   0.72310
   D42       -0.75836  -0.00618  -0.53819   0.00000  -0.53820  -1.29655
   D43        0.97670   0.00170  -0.41627   0.00000  -0.41628   0.56042
   D44       -1.07170   0.00095  -0.41717   0.00000  -0.41719  -1.48889
   D45       -3.06198   0.00139  -0.44654   0.00000  -0.44657   2.77464
   D46       -1.04107  -0.00034  -0.36822   0.00000  -0.36819  -1.40926
   D47       -3.08946  -0.00109  -0.36912   0.00000  -0.36911   2.82461
   D48        1.20344  -0.00064  -0.39849   0.00000  -0.39848   0.80496
   D49        0.00454   0.00525  -0.04490   0.00000  -0.04484  -0.04030
   D50       -2.85772  -0.01249  -0.28612   0.00000  -0.28618   3.13929
   D51        1.14225  -0.00062  -0.03465   0.00000  -0.03476   1.10749
   D52       -2.30789  -0.00168   0.16038   0.00000   0.16051  -2.14738
   D53       -3.00444  -0.00268  -0.07407   0.00000  -0.07419  -3.07863
   D54       -0.17139  -0.00373   0.12096   0.00000   0.12108  -0.05031
   D55       -1.00689  -0.00377  -0.07053   0.00000  -0.07066  -1.07756
   D56        1.82615  -0.00483   0.12450   0.00000   0.12461   1.95076
   D57        2.99568   0.00991   0.38479   0.00000   0.38490  -2.90260
   D58        1.21869   0.00109  -0.01645   0.00000  -0.01634   1.20235
   D59        0.05078   0.00498   0.11152   0.00000   0.11153   0.16231
   D60       -1.72622  -0.00384  -0.28972   0.00000  -0.28971  -2.01593
   D61       -0.33678   0.00346  -0.16158   0.00000  -0.16192  -0.49870
   D62        1.58640   0.00071   0.05957   0.00000   0.05907   1.64547
   D63       -2.07545  -0.00395  -0.59034   0.00000  -0.58994  -2.66539
   D64       -0.15227  -0.00671  -0.36919   0.00000  -0.36896  -0.52122
   D65        2.88907  -0.00334  -0.47588   0.00000  -0.47581   2.41326
   D66       -1.39961  -0.00518  -0.33645   0.00000  -0.33636  -1.73597
   D67       -0.43140  -0.00085  -0.22106   0.00000  -0.22105  -0.65245
   D68        1.56311  -0.00269  -0.08164   0.00000  -0.08160   1.48150
   D69        0.04501  -0.00958   0.14416   0.00000   0.14417   0.18918
   D70        2.12068  -0.00352   0.27011   0.00000   0.27010   2.39079
   D71       -0.94220   0.02812   0.84249   0.00000   0.84172  -0.10048
   D72       -2.51505  -0.03580  -0.53265   0.00000  -0.53188  -3.04694
   D73       -1.56890  -0.00294  -1.41889   0.00000  -1.41892  -2.98782
   D74        0.11080   0.00383  -0.12329   0.00000  -0.12320  -0.01239
   D75        1.72898  -0.01184  -1.58758   0.00000  -1.58767   0.14131
   D76       -2.87450  -0.00507  -0.29198   0.00000  -0.29195   3.11674
         Item               Value     Threshold  Converged?
 Maximum Force            0.065060     0.000450     NO 
 RMS     Force            0.014764     0.000300     NO 
 Maximum Displacement     2.930870     0.001800     NO 
 RMS     Displacement     0.746680     0.001200     NO 
 Predicted change in Energy=-1.681829D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 20:10:27 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.869033    1.497793   -0.479231
      2          6           0       -4.108019    0.362516    0.185653
      3          1           0       -5.850517    1.587935   -0.029223
      4          1           0       -5.015916    1.288717   -1.531423
      5          1           0       -4.342567    2.440382   -0.383139
      6          1           0       -4.643057   -0.574056    0.067469
      7          6           0        3.105717    2.880130   -0.467722
      8          6           0        2.511024    1.667370    0.236398
      9          1           0        3.250393    2.691166   -1.526271
     10          1           0        4.055100    3.177585   -0.035029
     11          1           0        2.433322    3.721776   -0.353788
     12          6           0        3.344997    0.404239    0.108462
     13          7           0        1.151366    1.354931   -0.226900
     14          1           0        2.451611    1.863355    1.303709
     15          8           0        4.645035    0.496239    0.261118
     16          1           0        4.944032    1.391970    0.409526
     17          8           0        2.845104   -0.671927   -0.087516
     18         29           0        0.568297   -0.565410    0.131499
     19         17           0        0.089685   -2.738241    0.533763
     20          8           0        0.723475   -0.180921    2.169470
     21          8           0        0.234924   -0.728856   -1.917157
     22          1           0        0.528330   -1.557109   -2.292389
     23          1           0        1.100710    1.458999   -1.231172
     24          1           0        0.506527    2.030769    0.154245
     25          1           0       -0.688573   -0.626080   -2.158751
     26          1           0        0.704663   -0.991506    2.676370
     27          1           0        0.100641    0.415586    2.583211
     28          7           0       -3.994871    0.596160    1.652151
     29          6           0       -2.700006    0.166862   -0.339038
     30          8           0       -1.742206    0.247226    0.374785
     31          8           0       -2.557233   -0.112163   -1.616791
     32          1           0       -3.373922   -0.178858   -2.111768
     33          1           0       -4.908887    0.565518    2.092225
     34          1           0       -3.582991    1.499609    1.863413
     35          1           0       -3.410039   -0.105364    2.096934
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519890   0.000000
     3  H    1.083487   2.141057   0.000000
     4  H    1.082772   2.151854   1.744332   0.000000
     5  H    1.083916   2.167041   1.768003   1.760196   0.000000
     6  H    2.154646   1.085081   2.478207   2.483022   3.062708
     7  C    8.093678   7.668329   9.059591   8.344159   7.461734
     8  C    7.416610   6.746624   8.366136   7.741020   6.924816
     9  H    8.273180   7.905663   9.288963   8.384435   7.682623
    10  H    9.091708   8.637697  10.032361   9.385645   8.437148
    11  H    7.634541   7.373246   8.560409   7.924503   6.896050
    12  C    8.307318   7.453532   9.272410   8.566002   7.967823
    13  N    6.027378   5.368074   7.008547   6.304088   5.602314
    14  H    7.543496   6.821386   8.412960   8.008254   7.024192
    15  O    9.595244   8.754400  10.556169   9.857748   9.218012
    16  H    9.853798   9.113151  10.805239  10.147833   9.379148
    17  O    8.023031   7.034956   8.984664   8.229497   7.838142
    18  Cu   5.847593   4.767799   6.772289   6.114452   5.780677
    19  Cl   6.599926   5.230353   7.370126   6.822649   6.877770
    20  O    6.411695   5.251113   7.154053   6.985489   6.249146
    21  O    5.751171   4.947126   6.779706   5.638325   5.775008
    22  H    6.461540   5.596551   7.463439   6.278253   6.584134
    23  H    6.017038   5.508224   7.055556   6.126358   5.595672
    24  H    5.438934   4.906943   6.375090   5.821469   4.895946
    25  H    4.980749   4.262178   6.006864   4.773456   5.089957
    26  H    6.871718   5.585603   7.546134   7.458550   6.827371
    27  H    5.936950   4.843957   6.604203   6.623574   5.713242
    28  N    2.473841   1.489298   2.693336   3.414281   2.768475
    29  C    2.548668   1.515283   3.470037   2.836156   2.805147
    30  O    3.474234   2.376159   4.340385   3.928805   3.485149
    31  O    3.038160   2.424678   4.031926   2.831055   3.350344
    32  H    2.776993   2.471868   3.686743   2.277437   3.284335
    33  H    2.735527   2.077888   2.536246   3.696660   3.156463
    34  H    2.672431   2.093684   2.954919   3.690889   2.551275
    35  H    3.366809   2.087842   3.652909   4.205625   3.674397
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.500667   0.000000
     8  C    7.498893   1.523231   0.000000
     9  H    8.689547   1.084972   2.168370   0.000000
    10  H    9.473291   1.084909   2.176831   1.762941   0.000000
    11  H    8.288954   1.083266   2.138911   1.761954   1.740090
    12  C    8.047842   2.553288   1.519006   2.812710   2.866406
    13  N    6.114163   2.490726   1.470011   2.807098   3.433737
    14  H    7.602866   2.144681   1.086781   3.054850   2.467913
    15  O    9.351560   2.929785   2.434371   3.155549   2.761402
    16  H    9.792576   2.522615   2.454659   2.881603   2.043588
    17  O    7.490404   3.581841   2.385128   3.680308   4.035540
    18  Cu   5.211755   4.320800   2.961502   4.532893   5.118157
    19  Cl   5.224938   6.454884   5.035942   6.611526   7.144581
    20  O    5.776905   4.690404   3.216873   5.319088   5.219109
    21  O    5.268530   4.833952   3.944657   4.576285   5.778964
    22  H    5.768759   5.446231   4.552263   5.103371   6.320688
    23  H    6.229819   2.573426   2.046011   2.495286   3.621148
    24  H    5.771557   2.804291   2.038827   3.284670   3.734083
    25  H    4.538359   5.435966   4.608043   5.188410   6.440535
    26  H    5.964792   5.535336   4.035595   6.140441   5.996535
    27  H    5.459947   4.940917   3.589490   5.655709   5.488311
    28  N    2.073830   7.754272   6.743775   8.184452   8.620461
    29  C    2.118881   6.409743   5.453208   6.571824   7.401913
    30  O    3.030492   5.580714   4.486192   5.874768   6.508741
    31  O    2.720430   6.507164   5.682276   6.449446   7.552969
    32  H    2.552638   7.351600   6.599623   7.243023   8.412426
    33  H    2.338575   8.726090   7.727435   9.175279   9.576073
    34  H    2.940959   7.216568   6.309702   7.720421   8.047367
    35  H    2.420483   7.612208   6.454700   8.081432   8.429194
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471438   0.000000
    13  N    2.694711   2.414187   0.000000
    14  H    2.490252   2.087049   2.071689   0.000000
    15  O    3.959024   1.312199   3.630597   2.786954   0.000000
    16  H    3.509175   1.903462   3.845871   2.689597   0.955908
    17  O    4.420983   1.202677   2.645057   2.918561   2.173915
    18  Cu   4.700402   2.941227   2.038658   3.289353   4.214699
    19  Cl   6.929084   4.544570   4.296491   5.229359   5.593515
    20  O    4.951913   3.385638   2.878284   2.813371   4.413500
    21  O    5.204344   3.880668   2.835313   4.691186   5.069005
    22  H    5.937491   4.188625   3.624141   5.322641   5.261548
    23  H    2.768721   2.818504   1.010919   2.900699   3.964350
    24  H    2.613453   3.271790   1.008884   2.265534   4.415139
    25  H    5.648713   4.740411   3.322924   5.295910   5.963450
    26  H    5.863885   3.938734   3.759560   3.617494   4.855240
    27  H    4.999825   4.080485   3.143743   3.043061   5.103933
    28  N    7.423942   7.502897   5.530852   6.579082   8.751738
    29  C    6.244092   6.066190   4.032015   5.667086   7.376876
    30  O    5.480725   5.096589   3.156231   4.589430   6.393103
    31  O    6.418714   6.170857   4.223489   6.125398   7.467888
    32  H    7.213149   7.100232   5.136484   7.054994   8.389875
    33  H    8.357809   8.490462   6.536680   7.515522   9.728061
    34  H    6.786017   7.230264   5.177305   6.071408   8.442423
    35  H    7.402560   7.060044   5.323446   6.234099   8.283499
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985335   0.000000
    18  Cu   4.801635   2.289795   0.000000
    19  Cl   6.374854   3.499711   2.260992   0.000000
    20  O    4.835751   3.136300   2.079721   3.101148   0.000000
    21  O    5.664543   3.188081   2.082028   3.172654   4.152039
    22  H    5.957838   3.318502   2.619217   3.094288   4.673346
    23  H    4.179415   2.981896   2.497713   4.664118   3.794208
    24  H    4.490510   3.582172   2.597013   4.802213   2.999962
    25  H    6.511130   4.096216   2.613168   3.509493   4.574444
    26  H    5.365798   3.510368   2.583898   2.831969   0.956217
    27  H    5.397839   3.980897   2.681781   3.761248   0.956516
    28  N    9.059879   7.170755   4.948144   5.390048   4.809809
    29  C    7.777696   5.613828   3.382223   4.121138   4.258378
    30  O    6.783615   4.701274   2.461298   3.506297   3.079576
    31  O    7.914376   5.642451   3.609831   4.304340   5.010343
    32  H    8.832485   6.558734   4.552225   5.054290   5.926016
    33  H   10.029682   8.149044   5.926465   6.191071   5.682134
    34  H    8.650751   7.059893   4.949447   5.763324   4.632872
    35  H    8.653315   6.649783   4.461136   4.650120   4.134840
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955453   0.000000
    23  H    2.450892   3.248186   0.000000
    24  H    3.461214   4.342737   1.612251   0.000000
    25  H    0.960093   1.538028   2.899912   3.719820   0.000000
    26  H    4.624947   5.003956   4.629333   3.941386   5.045101
    27  H    4.645545   5.276924   4.079016   2.945070   4.918753
    28  N    5.690939   6.376152   5.918022   4.956249   5.191189
    29  C    3.450592   4.148471   4.112295   3.741568   2.825946
    30  O    3.180374   3.940150   3.482767   2.878622   2.879515
    31  O    2.875182   3.473471   3.999725   4.137070   2.012391
    32  H    3.655700   4.142435   4.845654   5.007510   2.722740
    33  H    6.649011   7.300255   6.925211   5.935440   6.107516
    34  H    5.816807   6.596756   5.613837   4.464028   5.392032
    35  H    5.457785   6.073259   5.819827   4.865860   5.078225
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534089   0.000000
    28  N    5.065109   4.203891   0.000000
    29  C    4.693216   4.055247   2.413671   0.000000
    30  O    3.580353   2.881246   2.613028   1.197239   0.000000
    31  O    5.463007   4.998282   3.640674   1.315633   2.181697
    32  H    6.342044   5.871012   3.892727   1.927760   3.004495
    33  H    5.854699   5.035764   1.014904   3.308946   3.616460
    34  H    5.024991   3.906708   1.015133   2.721520   2.678240
    35  H    4.248737   3.582280   1.015873   2.551904   2.423176
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957305   0.000000
    33  H    4.443684   4.536935   0.000000
    34  H    3.970114   4.320073   1.637951   0.000000
    35  H    3.810391   4.209499   1.642149   1.631068   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.18D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.820338   -1.673074   -0.307644
      2          6           0        4.091296   -0.432640    0.182140
      3          1           0        5.797033   -1.726479    0.158359
      4          1           0        4.977255   -1.621077   -1.377723
      5          1           0        4.265497   -2.576459   -0.081985
      6          1           0        4.654607    0.461380   -0.064456
      7          6           0       -3.192268   -2.806410   -0.161636
      8          6           0       -2.564040   -1.523240    0.366605
      9          1           0       -3.327357   -2.766717   -1.237434
     10          1           0       -4.151712   -3.011080    0.301619
     11          1           0       -2.545833   -3.642337    0.076716
     12          6           0       -3.359289   -0.267637    0.052883
     13          7           0       -1.193947   -1.320089   -0.125844
     14          1           0       -2.514418   -1.566139    1.451405
     15          8           0       -4.662048   -0.298900    0.206855
     16          1           0       -4.988310   -1.155076    0.479390
     17          8           0       -2.826638    0.754374   -0.290931
     18         29           0       -0.554862    0.613947   -0.040980
     19         17           0       -0.012773    2.807090    0.050389
     20          8           0       -0.728918    0.529711    2.029732
     21          8           0       -0.209282    0.472785   -2.089269
     22          1           0       -0.476350    1.247024   -2.581324
     23          1           0       -1.142780   -1.568217   -1.104502
     24          1           0       -0.571058   -1.952949    0.353054
     25          1           0        0.711592    0.309613   -2.306398
     26          1           0       -0.687652    1.403590    2.415717
     27          1           0       -0.125763   -0.019361    2.529379
     28          7           0        3.965854   -0.450644    1.666036
     29          6           0        2.691703   -0.273103   -0.376224
     30          8           0        1.729332   -0.222539    0.334175
     31          8           0        2.562014   -0.175736   -1.681824
     32          1           0        3.382133   -0.204395   -2.174791
     33          1           0        4.878771   -0.384013    2.104413
     34          1           0        3.526301   -1.302169    2.000989
     35          1           0        3.400707    0.324056    2.001365
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6009129      0.2191891      0.1951074
 Leave Link  202 at Thu Mar  4 20:10:27 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.6200941616 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2634
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     165
 GePol: Fraction of low-weight points (<1% of avg)   =       6.26%
 GePol: Cavity surface area                          =    349.177 Ang**2
 GePol: Cavity volume                                =    366.194 Ang**3
 Leave Link  301 at Thu Mar  4 20:10:27 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.90D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   536   536   536   536 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 20:10:28 2021, MaxMem=   805306368 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 20:10:29 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001550   -0.000403    0.000833 Ang=   0.21 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995136   -0.086250    0.013502   -0.045646 Ang= -11.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.33D-02
 Max alpha theta= 32.193 degrees.
 Max  beta theta= 32.194 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Mar  4 20:10:30 2021, MaxMem=   805306368 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20813868.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2633.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.55D-15 for   2217   1289.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.99D-15 for   2633.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.28D-09 for   2404   2384.
 Iteration    2 A*A^-1 deviation from unit magnitude is 6.88D-15 for    619.
 Iteration    2 A*A^-1 deviation from orthogonality  is 8.29D-15 for   1848    623.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    637.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.43D-16 for   2189    649.
 E= -2901.19989477241    
 DIIS: error= 3.55D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19989477241     IErMin= 1 ErrMin= 3.55D-04
 ErrMax= 3.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-04 BMatP= 6.49D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   321.818 Goal=   None    Shift=    0.000
 Gap=   324.889 Goal=   None    Shift=    0.000
 RMSDP=3.07D-04 MaxDP=6.88D-02              OVMax= 3.28D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.38D-04    CP:  1.01D+00
 E= -2901.20008428017     Delta-E=       -0.000189507766 Rises=F Damp=F
 DIIS: error= 2.02D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20008428017     IErMin= 2 ErrMin= 2.02D-04
 ErrMax= 2.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 6.49D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03
 Coeff-Com:  0.216D+00 0.784D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.216D+00 0.784D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.17D-05 MaxDP=1.58D-03 DE=-1.90D-04 OVMax= 1.52D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.04D-05    CP:  1.01D+00  1.03D+00
 E= -2901.20009881963     Delta-E=       -0.000014539456 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20009881963     IErMin= 3 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-05 BMatP= 1.30D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com: -0.373D-01 0.406D+00 0.632D+00
 Coeff-En:   0.000D+00 0.272D+00 0.728D+00
 Coeff:     -0.372D-01 0.405D+00 0.632D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.86D-05 MaxDP=4.59D-03 DE=-1.45D-05 OVMax= 6.71D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  1.01D+00  1.07D+00  6.98D-01
 E= -2901.20010952346     Delta-E=       -0.000010703834 Rises=F Damp=F
 DIIS: error= 3.06D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20010952346     IErMin= 4 ErrMin= 3.06D-05
 ErrMax= 3.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 6.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-01 0.149D+00 0.278D+00 0.596D+00
 Coeff:     -0.235D-01 0.149D+00 0.278D+00 0.596D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.27D-06 MaxDP=7.18D-04 DE=-1.07D-05 OVMax= 2.31D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.39D-06    CP:  1.01D+00  1.06D+00  7.12D-01  9.28D-01
 E= -2901.20011000270     Delta-E=       -0.000000479240 Rises=F Damp=F
 DIIS: error= 2.10D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20011000270     IErMin= 5 ErrMin= 2.10D-05
 ErrMax= 2.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 2.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-02-0.850D-02 0.162D-02 0.200D+00 0.810D+00
 Coeff:     -0.237D-02-0.850D-02 0.162D-02 0.200D+00 0.810D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.71D-07 MaxDP=6.00D-05 DE=-4.79D-07 OVMax= 1.48D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.56D-07    CP:  1.01D+00  1.06D+00  7.16D-01  9.77D-01  1.11D+00
 E= -2901.20011009457     Delta-E=       -0.000000091872 Rises=F Damp=F
 DIIS: error= 1.90D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20011009457     IErMin= 6 ErrMin= 1.90D-05
 ErrMax= 1.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 2.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-02-0.215D-01-0.328D-01 0.190D-01 0.353D+00 0.680D+00
 Coeff:      0.173D-02-0.215D-01-0.328D-01 0.190D-01 0.353D+00 0.680D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.48D-07 MaxDP=3.06D-05 DE=-9.19D-08 OVMax= 1.18D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.42D-07    CP:  1.01D+00  1.06D+00  7.19D-01  9.96D-01  1.19D+00
                    CP:  1.02D+00
 E= -2901.20011013865     Delta-E=       -0.000000044080 Rises=F Damp=F
 DIIS: error= 1.76D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20011013865     IErMin= 7 ErrMin= 1.76D-05
 ErrMax= 1.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 6.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.468D-03 0.286D-02 0.325D-03-0.457D-01-0.213D+00-0.450D-01
 Coeff-Com:  0.130D+01
 Coeff:      0.468D-03 0.286D-02 0.325D-03-0.457D-01-0.213D+00-0.450D-01
 Coeff:      0.130D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.36D-07 MaxDP=3.51D-05 DE=-4.41D-08 OVMax= 2.04D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.82D-07    CP:  1.01D+00  1.06D+00  7.19D-01  1.00D+00  1.22D+00
                    CP:  1.24D+00  1.73D+00
 E= -2901.20011019437     Delta-E=       -0.000000055722 Rises=F Damp=F
 DIIS: error= 1.49D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20011019437     IErMin= 8 ErrMin= 1.49D-05
 ErrMax= 1.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 2.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.832D-03 0.141D-01 0.200D-01-0.291D-01-0.295D+00-0.429D+00
 Coeff-Com:  0.510D+00 0.121D+01
 Coeff:     -0.832D-03 0.141D-01 0.200D-01-0.291D-01-0.295D+00-0.429D+00
 Coeff:      0.510D+00 0.121D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.07D-07 MaxDP=4.46D-05 DE=-5.57D-08 OVMax= 2.61D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.01D+00  1.06D+00  7.19D-01  1.01D+00  1.24D+00
                    CP:  1.46D+00  2.64D+00  2.11D+00
 E= -2901.20011025100     Delta-E=       -0.000000056622 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20011025100     IErMin= 9 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 1.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-02 0.989D-02 0.189D-01 0.262D-01-0.172D-01-0.341D+00
 Coeff-Com: -0.101D+01 0.108D+01 0.123D+01
 Coeff:     -0.132D-02 0.989D-02 0.189D-01 0.262D-01-0.172D-01-0.341D+00
 Coeff:     -0.101D+01 0.108D+01 0.123D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.63D-07 MaxDP=6.78D-05 DE=-5.66D-08 OVMax= 3.97D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.42D-07    CP:  1.01D+00  1.06D+00  7.19D-01  1.01D+00  1.26D+00
                    CP:  1.73D+00  3.00D+00  3.00D+00  2.45D+00
 E= -2901.20011030914     Delta-E=       -0.000000058146 Rises=F Damp=F
 DIIS: error= 6.17D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20011030914     IErMin=10 ErrMin= 6.17D-06
 ErrMax= 6.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-09 BMatP= 1.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.685D-04-0.629D-02-0.650D-02 0.282D-01 0.201D+00 0.157D+00
 Coeff-Com: -0.768D+00-0.387D+00 0.460D+00 0.132D+01
 Coeff:      0.685D-04-0.629D-02-0.650D-02 0.282D-01 0.201D+00 0.157D+00
 Coeff:     -0.768D+00-0.387D+00 0.460D+00 0.132D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.85D-07 MaxDP=5.82D-05 DE=-5.81D-08 OVMax= 3.48D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.43D-07    CP:  1.01D+00  1.06D+00  7.19D-01  1.01D+00  1.28D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
 E= -2901.20011033181     Delta-E=       -0.000000022672 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20011033181     IErMin=11 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-10 BMatP= 4.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.369D-03-0.517D-02-0.758D-02 0.461D-02 0.844D-01 0.140D+00
 Coeff-Com: -0.658D-01-0.374D+00-0.137D+00 0.505D+00 0.855D+00
 Coeff:      0.369D-03-0.517D-02-0.758D-02 0.461D-02 0.844D-01 0.140D+00
 Coeff:     -0.658D-01-0.374D+00-0.137D+00 0.505D+00 0.855D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.83D-07 MaxDP=1.51D-05 DE=-2.27D-08 OVMax= 8.66D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.55D-08    CP:  1.01D+00  1.06D+00  7.19D-01  1.01D+00  1.28D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  2.65D+00
                    CP:  1.33D+00
 E= -2901.20011033347     Delta-E=       -0.000000001661 Rises=F Damp=F
 DIIS: error= 1.44D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20011033347     IErMin=12 ErrMin= 1.44D-06
 ErrMax= 1.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 8.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.749D-04-0.361D-03-0.851D-03-0.224D-02-0.666D-02 0.107D-01
 Coeff-Com:  0.825D-01-0.271D-01-0.962D-01-0.671D-01 0.213D+00 0.894D+00
 Coeff:      0.749D-04-0.361D-03-0.851D-03-0.224D-02-0.666D-02 0.107D-01
 Coeff:      0.825D-01-0.271D-01-0.962D-01-0.671D-01 0.213D+00 0.894D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.50D-08 MaxDP=5.23D-06 DE=-1.66D-09 OVMax= 1.29D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.33D-08    CP:  1.01D+00  1.06D+00  7.19D-01  1.01D+00  1.28D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.38D+00  1.21D+00
 E= -2901.20011033374     Delta-E=       -0.000000000263 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20011033374     IErMin=13 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-11 BMatP= 1.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.438D-04 0.844D-03 0.114D-02-0.147D-02-0.175D-01-0.214D-01
 Coeff-Com:  0.357D-01 0.629D-01-0.617D-02-0.115D+00-0.936D-01 0.293D+00
 Coeff-Com:  0.861D+00
 Coeff:     -0.438D-04 0.844D-03 0.114D-02-0.147D-02-0.175D-01-0.214D-01
 Coeff:      0.357D-01 0.629D-01-0.617D-02-0.115D+00-0.936D-01 0.293D+00
 Coeff:      0.861D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=3.87D-06 DE=-2.63D-10 OVMax= 6.92D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  1.01D+00  1.06D+00  7.19D-01  1.01D+00  1.28D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.40D+00  1.30D+00  1.40D+00
 E= -2901.20011033389     Delta-E=       -0.000000000155 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20011033389     IErMin=14 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-11 BMatP= 8.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.343D-04-0.613D-04 0.105D-03 0.180D-02 0.968D-02 0.153D-02
 Coeff-Com: -0.640D-01-0.726D-02 0.635D-01 0.861D-01-0.103D+00-0.661D+00
 Coeff-Com: -0.341D+00 0.201D+01
 Coeff:     -0.343D-04-0.613D-04 0.105D-03 0.180D-02 0.968D-02 0.153D-02
 Coeff:     -0.640D-01-0.726D-02 0.635D-01 0.861D-01-0.103D+00-0.661D+00
 Coeff:     -0.341D+00 0.201D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.57D-08 MaxDP=2.91D-06 DE=-1.55D-10 OVMax= 1.45D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.01D+00  1.06D+00  7.19D-01  1.01D+00  1.28D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  2.73D+00
                    CP:  1.41D+00  1.44D+00  2.15D+00  2.64D+00
 E= -2901.20011033403     Delta-E=       -0.000000000137 Rises=F Damp=F
 DIIS: error= 9.12D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20011033403     IErMin=15 ErrMin= 9.12D-07
 ErrMax= 9.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 5.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.256D-04-0.899D-03-0.111D-02 0.246D-02 0.231D-01 0.222D-01
 Coeff-Com: -0.680D-01-0.726D-01 0.418D-01 0.164D+00 0.449D-01-0.661D+00
 Coeff-Com: -0.107D+01 0.107D+01 0.151D+01
 Coeff:      0.256D-04-0.899D-03-0.111D-02 0.246D-02 0.231D-01 0.222D-01
 Coeff:     -0.680D-01-0.726D-01 0.418D-01 0.164D+00 0.449D-01-0.661D+00
 Coeff:     -0.107D+01 0.107D+01 0.151D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.10D-08 MaxDP=4.27D-06 DE=-1.37D-10 OVMax= 2.09D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.10D-08    CP:  1.01D+00  1.06D+00  7.19D-01  1.01D+00  1.28D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  2.73D+00
                    CP:  1.44D+00  1.60D+00  3.00D+00  3.00D+00  2.37D+00
 E= -2901.20011033433     Delta-E=       -0.000000000296 Rises=F Damp=F
 DIIS: error= 4.85D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20011033433     IErMin=16 ErrMin= 4.85D-07
 ErrMax= 4.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 3.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.393D-04-0.553D-03-0.780D-03 0.374D-03 0.866D-02 0.127D-01
 Coeff-Com:  0.214D-02-0.436D-01-0.183D-01 0.463D-01 0.110D+00 0.380D-01
 Coeff-Com: -0.467D+00-0.776D+00 0.102D+01 0.107D+01
 Coeff:      0.393D-04-0.553D-03-0.780D-03 0.374D-03 0.866D-02 0.127D-01
 Coeff:      0.214D-02-0.436D-01-0.183D-01 0.463D-01 0.110D+00 0.380D-01
 Coeff:     -0.467D+00-0.776D+00 0.102D+01 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.42D-08 MaxDP=3.72D-06 DE=-2.96D-10 OVMax= 1.80D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.14D-08    CP:  1.01D+00  1.06D+00  7.19D-01  1.01D+00  1.28D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  1.45D+00  1.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00
 E= -2901.20011033440     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 1.21D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20011033440     IErMin=17 ErrMin= 1.21D-07
 ErrMax= 1.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-12 BMatP= 1.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-05 0.161D-03 0.211D-03-0.624D-03-0.473D-02-0.492D-02
 Coeff-Com:  0.188D-01 0.128D-01-0.121D-01-0.389D-01 0.455D-02 0.175D+00
 Coeff-Com:  0.224D+00-0.390D+00-0.269D+00 0.159D+00 0.113D+01
 Coeff:     -0.193D-05 0.161D-03 0.211D-03-0.624D-03-0.473D-02-0.492D-02
 Coeff:      0.188D-01 0.128D-01-0.121D-01-0.389D-01 0.455D-02 0.175D+00
 Coeff:      0.224D+00-0.390D+00-0.269D+00 0.159D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=1.19D-06 DE=-7.19D-11 OVMax= 5.81D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.97D-09    CP:  1.01D+00  1.06D+00  7.19D-01  1.01D+00  1.28D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  1.46D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00  1.39D+00
 E= -2901.20011033435     Delta-E=        0.000000000049 Rises=F Damp=F
 DIIS: error= 4.27D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2901.20011033440     IErMin=18 ErrMin= 4.27D-08
 ErrMax= 4.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-13 BMatP= 2.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.606D-05 0.128D-03 0.180D-03-0.278D-03-0.268D-02-0.345D-02
 Coeff-Com:  0.601D-02 0.893D-02 0.677D-03-0.201D-01-0.139D-01 0.501D-01
 Coeff-Com:  0.139D+00-0.643D-02-0.237D+00-0.104D+00 0.342D+00 0.842D+00
 Coeff:     -0.606D-05 0.128D-03 0.180D-03-0.278D-03-0.268D-02-0.345D-02
 Coeff:      0.601D-02 0.893D-02 0.677D-03-0.201D-01-0.139D-01 0.501D-01
 Coeff:      0.139D+00-0.643D-02-0.237D+00-0.104D+00 0.342D+00 0.842D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.05D-09 MaxDP=2.01D-07 DE= 4.91D-11 OVMax= 9.82D-07

 Error on total polarization charges =  0.01187
 SCF Done:  E(UBHandHLYP) =  -2901.20011033     A.U. after   18 cycles
            NFock= 18  Conv=0.31D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918889242D+03 PE=-1.072019331671D+04 EE= 2.989454222968D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 20:30:56 2021, MaxMem=   805306368 cpu:      4902.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 Leave Link  701 at Thu Mar  4 20:31:05 2021, MaxMem=   805306368 cpu:        33.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 20:31:05 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 20:33:20 2021, MaxMem=   805306368 cpu:       541.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.10837761D+00-6.21050240D+00 2.41218468D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000346516    0.000047950    0.000139688
      2        6           0.000218619   -0.000410227   -0.000343476
      3        1           0.000194670    0.000033696   -0.000107431
      4        1           0.000140338   -0.000076915   -0.000100755
      5        1          -0.000008079   -0.000109488    0.000079921
      6        1           0.000021786    0.000031735   -0.000255125
      7        6           0.000009956   -0.000099562   -0.000076140
      8        6           0.000292495    0.000581935   -0.000065401
      9        1          -0.000009997    0.000017889   -0.000010889
     10        1          -0.000011554   -0.000104450    0.000014022
     11        1          -0.000043758    0.000015711   -0.000024276
     12        6           0.000208933   -0.000099868    0.000805293
     13        7          -0.000428992    0.000208873   -0.000067543
     14        1           0.000107159   -0.000182020    0.000037462
     15        8          -0.000298081    0.000103081   -0.000222676
     16        1           0.000026674    0.000136070   -0.000074299
     17        8           0.000288653   -0.000239493   -0.000197537
     18       29          -0.000283353    0.000212709    0.000023185
     19       17           0.000034770   -0.000066740    0.000021766
     20        8          -0.000294341    0.000446522    0.000309708
     21        8          -0.000527845    0.000143515    0.000029297
     22        1          -0.000026127   -0.000210405   -0.000111360
     23        1           0.000051074   -0.000068230   -0.000025862
     24        1          -0.000007052   -0.000074173    0.000040404
     25        1           0.000511231   -0.000252509    0.000023127
     26        1          -0.000010896   -0.000165018    0.000058343
     27        1           0.000486406   -0.000298956   -0.000366734
     28        7          -0.000145150   -0.000599775    0.000403058
     29        6           0.000500385    0.000240385   -0.000096293
     30        8          -0.000187472   -0.000117222   -0.000442064
     31        8          -0.000073542    0.000729065    0.000996397
     32        1          -0.000503736   -0.000337122   -0.000447605
     33        1           0.000031556    0.000015593    0.000101194
     34        1           0.000409294    0.000284245   -0.000194880
     35        1          -0.000327510    0.000263200    0.000147481
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000996397 RMS     0.000273289
 Leave Link  716 at Thu Mar  4 20:33:20 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000779009 RMS     0.000226646
 Search for a local minimum.
 Step number  24 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22665D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   22
 ITU=  0 -1  0  0 -1  0  0  0  0  0  0  0  0  1  0  0  1 -1  1  1
 ITU=  0 -1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00011   0.00068   0.00222   0.00343   0.00451
     Eigenvalues ---    0.00466   0.00515   0.00574   0.00757   0.00894
     Eigenvalues ---    0.01118   0.01252   0.01504   0.01887   0.02230
     Eigenvalues ---    0.02366   0.02635   0.02755   0.02869   0.03551
     Eigenvalues ---    0.03928   0.04106   0.04334   0.04738   0.04855
     Eigenvalues ---    0.05161   0.05440   0.05495   0.05592   0.05701
     Eigenvalues ---    0.05781   0.05907   0.06126   0.06244   0.06790
     Eigenvalues ---    0.09025   0.09908   0.10107   0.11329   0.11763
     Eigenvalues ---    0.12232   0.12531   0.13021   0.13449   0.13500
     Eigenvalues ---    0.14587   0.15563   0.15854   0.15920   0.15950
     Eigenvalues ---    0.15986   0.16006   0.16021   0.16101   0.16184
     Eigenvalues ---    0.16200   0.16486   0.17213   0.17802   0.18481
     Eigenvalues ---    0.19042   0.19958   0.20991   0.24074   0.24332
     Eigenvalues ---    0.25588   0.26650   0.28709   0.30081   0.30387
     Eigenvalues ---    0.31427   0.31682   0.33997   0.34947   0.35219
     Eigenvalues ---    0.35395   0.35403   0.35475   0.35557   0.35603
     Eigenvalues ---    0.35756   0.35991   0.43358   0.45077   0.45695
     Eigenvalues ---    0.45799   0.46250   0.46828   0.56121   0.56224
     Eigenvalues ---    0.56336   0.56553   0.57030   0.59529   0.62719
     Eigenvalues ---    0.65641   0.79546   1.03785   1.05537
 RFO step:  Lambda=-6.25164639D-05 EMin= 1.11511042D-04
 Quartic linear search produced a step of -0.56818.
 Maximum step size (   0.050) exceeded in Quadratic search.
    -- Step size scaled by   0.617
 Iteration  1 RMS(Cart)=  0.04328427 RMS(Int)=  0.00034394
 Iteration  2 RMS(Cart)=  0.00117552 RMS(Int)=  0.00004127
 Iteration  3 RMS(Cart)=  0.00000067 RMS(Int)=  0.00004127
 ITry= 1 IFail=0 DXMaxC= 1.68D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87218  -0.00003   0.00022  -0.00036  -0.00014   2.87204
    R2        2.04749  -0.00022  -0.00046   0.00072   0.00026   2.04776
    R3        2.04614   0.00009  -0.00004   0.00002  -0.00002   2.04612
    R4        2.04830  -0.00008  -0.00008   0.00005  -0.00003   2.04827
    R5        2.05051  -0.00002  -0.00031   0.00061   0.00030   2.05081
    R6        2.81437   0.00044   0.00081  -0.00261  -0.00180   2.81257
    R7        2.86347  -0.00028  -0.00009  -0.00039  -0.00048   2.86299
    R8        2.87849  -0.00015  -0.00026   0.00028   0.00002   2.87851
    R9        2.05030   0.00000   0.00002  -0.00006  -0.00004   2.05026
   R10        2.05018  -0.00003   0.00001   0.00000   0.00000   2.05018
   R11        2.04708   0.00003   0.00000   0.00003   0.00002   2.04710
   R12        2.87051   0.00023   0.00033   0.00045   0.00078   2.87128
   R13        2.77792   0.00064   0.00064  -0.00040   0.00024   2.77816
   R14        2.05372   0.00000  -0.00003  -0.00001  -0.00004   2.05368
   R15        2.47970  -0.00029  -0.00015  -0.00024  -0.00039   2.47930
   R16        2.27273   0.00014   0.00004   0.00003   0.00006   2.27280
   R17        3.85251   0.00009   0.00044  -0.00189  -0.00144   3.85106
   R18        1.91036   0.00001  -0.00002   0.00002   0.00000   1.91037
   R19        1.90651  -0.00003  -0.00001  -0.00008  -0.00010   1.90642
   R20        1.80640   0.00011   0.00001   0.00008   0.00009   1.80650
   R21        4.27265   0.00006   0.00009   0.00053   0.00063   4.27328
   R22        3.93010  -0.00001   0.00100  -0.00258  -0.00158   3.92853
   R23        3.93446   0.00025   0.00143  -0.00257  -0.00114   3.93332
   R24        1.80699   0.00018   0.00007  -0.00010  -0.00003   1.80696
   R25        1.80755  -0.00067  -0.00058   0.00065   0.00007   1.80762
   R26        1.80554   0.00021   0.00020  -0.00029  -0.00008   1.80546
   R27        1.81431  -0.00039  -0.00036   0.00062   0.00026   1.81458
   R28        3.80287   0.00007  -0.00275   0.00644   0.00369   3.80656
   R29        1.91789   0.00001   0.00014  -0.00029  -0.00015   1.91774
   R30        1.91832   0.00038   0.00046  -0.00074  -0.00028   1.91805
   R31        1.91972  -0.00031  -0.00022   0.00021  -0.00001   1.91971
   R32        2.26245  -0.00042  -0.00027  -0.00024  -0.00051   2.26194
   R33        2.48619  -0.00078  -0.00045   0.00095   0.00050   2.48668
   R34        1.80904   0.00069   0.00041  -0.00059  -0.00018   1.80887
    A1        1.91136   0.00015   0.00066  -0.00005   0.00062   1.91198
    A2        1.92708  -0.00014  -0.00024   0.00071   0.00048   1.92756
    A3        1.94720  -0.00014  -0.00009  -0.00097  -0.00106   1.94614
    A4        1.87212   0.00006  -0.00026  -0.00052  -0.00078   1.87134
    A5        1.90796  -0.00002  -0.00004  -0.00047  -0.00051   1.90745
    A6        1.89648   0.00009  -0.00004   0.00131   0.00126   1.89774
    A7        1.92856   0.00000  -0.00063   0.00268   0.00205   1.93061
    A8        1.93009  -0.00007  -0.00001  -0.00082  -0.00084   1.92925
    A9        1.99350  -0.00025   0.00004  -0.00231  -0.00228   1.99122
   A10        1.85472   0.00011   0.00061   0.00116   0.00177   1.85649
   A11        1.88496   0.00003  -0.00091   0.00346   0.00255   1.88751
   A12        1.86568   0.00021   0.00099  -0.00405  -0.00307   1.86261
   A13        1.94377   0.00004   0.00000   0.00011   0.00010   1.94388
   A14        1.95581  -0.00016  -0.00024  -0.00002  -0.00026   1.95556
   A15        1.90460   0.00001   0.00016   0.00000   0.00015   1.90475
   A16        1.89672   0.00004   0.00015  -0.00050  -0.00034   1.89637
   A17        1.89727  -0.00001  -0.00001   0.00003   0.00002   1.89729
   A18        1.86315   0.00008  -0.00005   0.00039   0.00034   1.86349
   A19        1.99191  -0.00036  -0.00062  -0.00025  -0.00087   1.99104
   A20        1.96562  -0.00037  -0.00029  -0.00023  -0.00052   1.96510
   A21        1.90894   0.00025   0.00074  -0.00023   0.00051   1.90945
   A22        1.88024   0.00075   0.00040   0.00148   0.00188   1.88212
   A23        1.83660  -0.00022  -0.00066   0.00025  -0.00042   1.83618
   A24        1.87264  -0.00002   0.00048  -0.00105  -0.00057   1.87207
   A25        2.06671  -0.00058  -0.00060   0.00029  -0.00031   2.06640
   A26        2.12893   0.00070   0.00068   0.00062   0.00130   2.13023
   A27        2.08690  -0.00011  -0.00002  -0.00086  -0.00088   2.08601
   A28        1.99252   0.00074   0.00058   0.00061   0.00119   1.99371
   A29        1.91512  -0.00014  -0.00049   0.00068   0.00019   1.91531
   A30        1.90682  -0.00026   0.00023  -0.00113  -0.00090   1.90592
   A31        1.83101  -0.00025  -0.00003  -0.00005  -0.00007   1.83093
   A32        1.96253  -0.00027  -0.00064  -0.00039  -0.00103   1.96150
   A33        1.84867   0.00014   0.00030   0.00037   0.00067   1.84935
   A34        1.97539  -0.00003   0.00011  -0.00065  -0.00054   1.97486
   A35        1.54758  -0.00011  -0.00086   0.00080  -0.00009   1.54749
   A36        1.51753   0.00020   0.00021  -0.00019   0.00000   1.51753
   A37        1.58992   0.00000   0.00031  -0.00022   0.00007   1.58999
   A38        1.63657  -0.00010   0.00045  -0.00034   0.00011   1.63668
   A39        1.94044  -0.00004   0.00082  -0.00735  -0.00655   1.93388
   A40        2.08354  -0.00007   0.00183  -0.00861  -0.00680   2.07675
   A41        1.86141   0.00007   0.00048   0.00192   0.00236   1.86377
   A42        1.98812  -0.00004  -0.00004  -0.00133  -0.00137   1.98675
   A43        1.97492   0.00048   0.00169  -0.00337  -0.00168   1.97324
   A44        1.86435  -0.00022  -0.00020   0.00085   0.00064   1.86499
   A45        2.59203   0.00015  -0.00092   0.00234   0.00141   2.59344
   A46        1.93244   0.00016   0.00046   0.00116   0.00162   1.93406
   A47        1.95560  -0.00047  -0.00072  -0.00094  -0.00166   1.95394
   A48        1.94607   0.00042   0.00103  -0.00153  -0.00050   1.94557
   A49        1.87763   0.00016   0.00007   0.00005   0.00012   1.87774
   A50        1.88364  -0.00024  -0.00068   0.00175   0.00107   1.88471
   A51        1.86491  -0.00003  -0.00021  -0.00040  -0.00061   1.86430
   A52        2.12734   0.00052   0.00106  -0.00156  -0.00050   2.12683
   A53        2.05389  -0.00047  -0.00150   0.00380   0.00229   2.05618
   A54        2.10189  -0.00006   0.00042  -0.00229  -0.00187   2.10002
   A55        2.00038  -0.00038  -0.00126  -0.03812  -0.03967   1.96070
   A56        2.25899  -0.00001   0.00190   0.00617   0.00779   2.26678
   A57        2.00905   0.00033   0.00099   0.02285   0.02353   2.03259
   A58        3.15410   0.00010   0.00066  -0.00052   0.00012   3.15422
   A59        3.22649  -0.00011   0.00076  -0.00056   0.00019   3.22667
   A60        3.06571   0.00002  -0.00198  -0.00602  -0.00800   3.05771
   A61        3.03446   0.00016   0.00157   0.00802   0.00959   3.04405
    D1        1.04046   0.00008  -0.00029   0.00200   0.00171   1.04216
    D2       -1.00819  -0.00001  -0.00064  -0.00058  -0.00122  -1.00942
    D3       -3.11344  -0.00006  -0.00194   0.00692   0.00498  -3.10846
    D4       -1.01720  -0.00001  -0.00023   0.00224   0.00200  -1.01520
    D5       -3.06585  -0.00010  -0.00058  -0.00035  -0.00093  -3.06678
    D6        1.11209  -0.00014  -0.00189   0.00716   0.00527   1.11736
    D7       -3.12806   0.00007   0.00004   0.00074   0.00078  -3.12727
    D8        1.10648  -0.00002  -0.00031  -0.00184  -0.00215   1.10433
    D9       -0.99877  -0.00007  -0.00161   0.00566   0.00405  -0.99471
   D10        1.14319  -0.00003   0.00005   0.00792   0.00797   1.15116
   D11       -0.95306  -0.00002   0.00014   0.00770   0.00783  -0.94522
   D12       -3.04249   0.00005   0.00018   0.00990   0.01009  -3.03240
   D13       -0.95036  -0.00005   0.00045   0.00445   0.00491  -0.94545
   D14       -3.04661  -0.00005   0.00054   0.00422   0.00476  -3.04184
   D15        1.14715   0.00003   0.00059   0.00643   0.00702   1.15417
   D16       -2.96018  -0.00024   0.00075   0.00183   0.00258  -2.95760
   D17        1.22676  -0.00023   0.00084   0.00160   0.00244   1.22920
   D18       -0.86268  -0.00016   0.00089   0.00381   0.00469  -0.85798
   D19        2.10542   0.00001   0.00131   0.00927   0.01059   2.11601
   D20       -1.04883  -0.00006   0.00003   0.00442   0.00445  -1.04438
   D21       -2.02474  -0.00013  -0.00017   0.01376   0.01360  -2.01114
   D22        1.10420  -0.00021  -0.00145   0.00891   0.00746   1.11166
   D23       -0.03530   0.00011   0.00058   0.01477   0.01535  -0.01996
   D24        3.09363   0.00003  -0.00070   0.00992   0.00921   3.10284
   D25        1.01396   0.00024  -0.00001   0.00057   0.00055   1.01452
   D26       -1.13697  -0.00018   0.00018  -0.00106  -0.00088  -1.13784
   D27        3.06571  -0.00009  -0.00074   0.00056  -0.00017   3.06554
   D28       -1.11490   0.00028  -0.00004   0.00115   0.00111  -1.11379
   D29        3.01736  -0.00015   0.00015  -0.00047  -0.00032   3.01703
   D30        0.93685  -0.00006  -0.00076   0.00115   0.00038   0.93723
   D31        3.10858   0.00026   0.00007   0.00068   0.00074   3.10932
   D32        0.95765  -0.00016   0.00026  -0.00095  -0.00069   0.95696
   D33       -1.12286  -0.00007  -0.00065   0.00067   0.00002  -1.12284
   D34        0.75722  -0.00015  -0.00261  -0.00544  -0.00805   0.74916
   D35       -2.42333   0.00009  -0.00081  -0.00386  -0.00467  -2.42800
   D36        2.95374  -0.00031  -0.00313  -0.00475  -0.00789   2.94585
   D37       -0.22681  -0.00007  -0.00133  -0.00317  -0.00450  -0.23131
   D38       -1.33564  -0.00010  -0.00273  -0.00518  -0.00791  -1.34355
   D39        1.76700   0.00014  -0.00092  -0.00360  -0.00452   1.76248
   D40        2.77241  -0.00007  -0.00389   0.00018  -0.00371   2.76870
   D41        0.72310  -0.00013  -0.00389  -0.00062  -0.00451   0.71859
   D42       -1.29655  -0.00007  -0.00411  -0.00080  -0.00491  -1.30146
   D43        0.56042   0.00009  -0.00318  -0.00046  -0.00364   0.55678
   D44       -1.48889   0.00003  -0.00318  -0.00126  -0.00444  -1.49333
   D45        2.77464   0.00009  -0.00340  -0.00145  -0.00484   2.76980
   D46       -1.40926   0.00000  -0.00283  -0.00095  -0.00377  -1.41304
   D47        2.82461  -0.00006  -0.00283  -0.00174  -0.00457   2.82004
   D48        0.80496   0.00000  -0.00305  -0.00193  -0.00497   0.79998
   D49       -0.04030   0.00006  -0.00038   0.00307   0.00270  -0.03760
   D50        3.13929  -0.00020  -0.00215   0.00150  -0.00065   3.13864
   D51        1.10749  -0.00017  -0.00020  -0.00798  -0.00818   1.09930
   D52       -2.14738   0.00001   0.00115  -0.00040   0.00075  -2.14663
   D53       -3.07863  -0.00009  -0.00050  -0.00683  -0.00733  -3.08595
   D54       -0.05031   0.00009   0.00085   0.00075   0.00161  -0.04870
   D55       -1.07756  -0.00020  -0.00046  -0.00661  -0.00707  -1.08462
   D56        1.95076  -0.00003   0.00089   0.00097   0.00187   1.95263
   D57       -2.90260  -0.00005   0.00288  -0.00402  -0.00112  -2.90372
   D58        1.20235  -0.00006  -0.00019   0.00768   0.00747   1.20982
   D59        0.16231  -0.00004   0.00084  -0.00990  -0.00903   0.15328
   D60       -2.01593  -0.00005  -0.00222   0.00180  -0.00044  -2.01637
   D61       -0.49870  -0.00002  -0.00104   0.00600   0.00495  -0.49375
   D62        1.64547   0.00005   0.00074   0.00391   0.00465   1.65012
   D63       -2.66539  -0.00005  -0.00474   0.01512   0.01038  -2.65501
   D64       -0.52122   0.00002  -0.00296   0.01303   0.01008  -0.51114
   D65        2.41326   0.00004  -0.00367   0.00925   0.00558   2.41884
   D66       -1.73597   0.00009  -0.00262   0.00667   0.00404  -1.73193
   D67       -0.65245   0.00002  -0.00169   0.01527   0.01358  -0.63887
   D68        1.48150   0.00007  -0.00064   0.01268   0.01204   1.49354
   D69        0.18918  -0.00010   0.00110   0.00143   0.00253   0.19171
   D70        2.39079   0.00001   0.00207  -0.00196   0.00010   2.39089
   D71       -0.10048  -0.00024   0.00687  -0.04149  -0.03453  -0.13501
   D72       -3.04694   0.00007  -0.00451   0.01630   0.01170  -3.03524
   D73       -2.98782   0.00018  -0.01082   0.04178   0.03098  -2.95684
   D74       -0.01239  -0.00012  -0.00099  -0.00820  -0.00922  -0.02161
   D75        0.14131   0.00011  -0.01208   0.03701   0.02495   0.16626
   D76        3.11674  -0.00019  -0.00225  -0.01298  -0.01525   3.10149
         Item               Value     Threshold  Converged?
 Maximum Force            0.000779     0.000450     NO 
 RMS     Force            0.000227     0.000300     YES
 Maximum Displacement     0.167610     0.001800     NO 
 RMS     Displacement     0.043601     0.001200     NO 
 Predicted change in Energy=-3.775843D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 20:33:20 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.853734    1.497372   -0.445418
      2          6           0       -4.076494    0.352000    0.182164
      3          1           0       -5.823501    1.581325    0.030765
      4          1           0       -5.028349    1.304731   -1.496500
      5          1           0       -4.324011    2.437897   -0.347211
      6          1           0       -4.612574   -0.584049    0.063096
      7          6           0        3.103232    2.868303   -0.476526
      8          6           0        2.489367    1.671476    0.238344
      9          1           0        3.262234    2.661067   -1.529563
     10          1           0        4.048485    3.165600   -0.034776
     11          1           0        2.435546    3.716567   -0.386321
     12          6           0        3.317443    0.401079    0.143412
     13          7           0        1.133951    1.362310   -0.239749
     14          1           0        2.415513    1.884812    1.301398
     15          8           0        4.616425    0.489464    0.305140
     16          1           0        4.918214    1.386465    0.439914
     17          8           0        2.814802   -0.676397   -0.038003
     18         29           0        0.531056   -0.548324    0.133098
     19         17           0        0.047119   -2.717041    0.552685
     20          8           0        0.676933   -0.145695    2.167400
     21          8           0        0.226669   -0.734249   -1.917536
     22          1           0        0.515093   -1.571457   -2.276285
     23          1           0        1.097361    1.454881   -1.245758
     24          1           0        0.489126    2.046838    0.125441
     25          1           0       -0.692364   -0.623698   -2.172882
     26          1           0        0.645873   -0.954363    2.676728
     27          1           0        0.050326    0.456619    2.566867
     28          7           0       -3.924678    0.564986    1.647347
     29          6           0       -2.680857    0.171127   -0.378904
     30          8           0       -1.707961    0.231134    0.315797
     31          8           0       -2.564049   -0.078710   -1.665574
     32          1           0       -3.379344   -0.148013   -2.162307
     33          1           0       -4.825182    0.521571    2.113259
     34          1           0       -3.513211    1.468409    1.858822
     35          1           0       -3.321343   -0.137697    2.064729
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519816   0.000000
     3  H    1.083627   2.141541   0.000000
     4  H    1.082762   2.152124   1.743935   0.000000
     5  H    1.083899   2.166211   1.767782   1.760972   0.000000
     6  H    2.156168   1.085240   2.481176   2.484492   3.063295
     7  C    8.074263   7.636368   9.033284   8.343123   7.440827
     8  C    7.376922   6.697365   8.315948   7.724004   6.881307
     9  H    8.270338   7.881544   9.281759   8.400864   7.681072
    10  H    9.066483   8.601087   9.998517   9.380212   8.409866
    11  H    7.619837   7.351881   8.540789   7.922069   6.879544
    12  C    8.265392   7.394201   9.217512   8.553253   7.923455
    13  N    5.992739   5.324235   6.966153   6.289410   5.563972
    14  H    7.486216   6.763753   8.341941   7.973444   6.960244
    15  O    9.553173   8.694875  10.500452   9.845416   9.173513
    16  H    9.812598   9.057667  10.751271  10.133632   9.335084
    17  O    7.981084   6.971085   8.928736   8.219921   7.794683
    18  Cu   5.789259   4.694945   6.702707   6.082465   5.720130
    19  Cl   6.540324   5.153686   7.294692   6.792214   6.818355
    20  O    6.333622   5.175319   7.057156   6.933840   6.165035
    21  O    5.740885   4.909775   6.764786   5.652427   5.765164
    22  H    6.449348   5.552146   7.445824   6.293669   6.573672
    23  H    6.004821   5.479423   7.038738   6.132677   5.582560
    24  H    5.401291   4.870378   6.330476   5.798616   4.852073
    25  H    4.979967   4.236810   6.003895   4.793443   5.088742
    26  H    6.782661   5.498199   7.435297   7.397036   6.734344
    27  H    5.848661   4.767431   6.496047   6.559206   5.617129
    28  N    2.472277   1.488346   2.692919   3.413076   2.765054
    29  C    2.546516   1.515029   3.468818   2.836335   2.799858
    30  O    3.475441   2.375376   4.340729   3.932175   3.486129
    31  O    3.035700   2.426342   4.032036   2.831125   3.341984
    32  H    2.798003   2.496512   3.711344   2.296297   3.297559
    33  H    2.738582   2.078080   2.540965   3.699321   3.158701
    34  H    2.665964   2.091612   2.948217   3.685189   2.542417
    35  H    3.364894   2.086650   3.654154   4.204381   3.668308
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.470159   0.000000
     8  C    7.453568   1.523241   0.000000
     9  H    8.664869   1.084949   2.168434   0.000000
    10  H    9.438400   1.084911   2.176661   1.762705   0.000000
    11  H    8.268813   1.083279   2.139042   1.761958   1.740322
    12  C    7.991376   2.552921   1.519417   2.812372   2.865092
    13  N    6.074749   2.490411   1.470139   2.807130   3.433421
    14  H    7.551336   2.145047   1.086762   3.055135   2.468274
    15  O    9.294376   2.925685   2.434335   3.148940   2.756774
    16  H    9.739653   2.515923   2.453805   2.871536   2.036438
    17  O    7.428638   3.583350   2.386375   3.682881   4.035212
    18  Cu   5.144231   4.319846   2.962021   4.530338   5.117980
    19  Cl   5.148018   6.449432   5.032143   6.602785   7.138733
    20  O    5.709565   4.686305   3.210652   5.313119   5.213600
    21  O    5.231036   4.830062   3.943999   4.570924   5.775801
    22  H    5.721944   5.445096   4.553870   5.100847   6.320517
    23  H    6.202716   2.571575   2.046254   2.494415   3.619692
    24  H    5.740453   2.805480   2.038285   3.287316   3.734479
    25  H    4.513227   5.429387   4.604915   5.180964   6.434744
    26  H    5.883831   5.531221   4.029792   6.132664   5.992005
    27  H    5.393931   4.939503   3.584245   5.653024   5.485654
    28  N    2.074448   7.694649   6.659548   8.132528   8.553599
    29  C    2.120657   6.382788   5.418788   6.545545   7.373557
    30  O    3.027401   5.543466   4.438260   5.832047   6.470755
    31  O    2.727659   6.497445   5.676713   6.439756   7.543915
    32  H    2.581357   7.346006   6.596623   7.238913   8.407084
    33  H    2.338966   8.664518   7.638076   9.124357   9.505099
    34  H    2.940376   7.154780   6.220782   7.668784   7.977808
    35  H    2.423435   7.534532   6.353986   8.005967   8.344703
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471429   0.000000
    13  N    2.694097   2.416280   0.000000
    14  H    2.490808   2.087072   2.071363   0.000000
    15  O    3.955824   1.311991   3.631306   2.789899   0.000000
    16  H    3.503667   1.902989   3.844889   2.693328   0.955956
    17  O    4.423042   1.202712   2.649959   2.917742   2.173206
    18  Cu   4.699593   2.943709   2.037895   3.291846   4.218630
    19  Cl   6.926588   4.537091   4.295376   5.229428   5.587621
    20  O    4.952906   3.371614   2.877031   2.809907   4.403525
    21  O    5.199377   3.884502   2.834376   4.691700   5.070277
    22  H    5.934922   4.195116   3.624562   5.325149   5.266125
    23  H    2.764886   2.822952   1.010922   2.900065   3.964987
    24  H    2.615042   3.272342   1.008833   2.262763   4.415008
    25  H    5.640348   4.742777   3.319135   5.293595   5.963469
    26  H    5.865389   3.923289   3.756465   3.617191   4.845033
    27  H    5.003784   4.068202   3.141912   3.038956   5.095659
    28  N    7.383814   7.398446   5.457709   6.485341   8.646251
    29  C    6.224772   6.025388   3.998880   5.633216   7.336183
    30  O    5.459841   5.031231   3.108803   4.550726   6.329669
    31  O    6.405979   6.172080   4.217194   6.119999   7.467646
    32  H    7.204308   7.103858   5.132946   7.050532   8.392079
    33  H    8.317095   8.378374   6.461792   7.412503   9.613233
    34  H    6.744078   7.123177   5.100135   5.969413   8.334461
    35  H    7.348794   6.932187   5.235483   6.130639   8.154608
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.984653   0.000000
    18  Cu   4.804654   2.293725   0.000000
    19  Cl   6.370169   3.489012   2.261323   0.000000
    20  O    4.829098   3.117038   2.078887   3.100934   0.000000
    21  O    5.662649   3.199128   2.081422   3.172647   4.151605
    22  H    5.959406   3.331621   2.617668   3.087787   4.669617
    23  H    4.176732   2.991759   2.496953   4.662868   3.793185
    24  H    4.489076   3.584898   2.595512   4.803379   3.002011
    25  H    6.507384   4.106178   2.611510   3.515342   4.576189
    26  H    5.360570   3.485869   2.578392   2.824376   0.956203
    27  H    5.393039   3.963760   2.676610   3.758864   0.956552
    28  N    8.962670   7.057055   4.835905   5.267367   4.685120
    29  C    7.739082   5.571066   3.331087   4.080591   4.225967
    30  O    6.727287   4.626464   2.377842   3.439209   3.042722
    31  O    7.909746   5.651394   3.610462   4.324310   5.019974
    32  H    8.830382   6.569574   4.551962   5.070673   5.932937
    33  H    9.923804   8.026979   5.809905   6.055023   5.542692
    34  H    8.550377   6.945638   4.837503   5.648003   4.500873
    35  H    8.535420   6.508759   4.329063   4.503979   3.999602
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955409   0.000000
    23  H    2.449832   3.249576   0.000000
    24  H    3.460792   4.342928   1.612623   0.000000
    25  H    0.960232   1.538470   2.895369   3.716177   0.000000
    26  H    4.618597   4.993020   4.625386   3.942188   5.041720
    27  H    4.643181   5.271168   4.077857   2.946506   4.917712
    28  N    5.624063   6.298480   5.863689   4.898341   5.143440
    29  C    3.411862   4.104966   4.083429   3.717721   2.793602
    30  O    3.108462   3.861372   3.435963   2.856608   2.820585
    31  O    2.877729   3.475971   3.991750   4.128871   2.014343
    32  H    3.661546   4.147990   4.842542   5.001622   2.728782
    33  H    6.583736   7.222700   6.872450   5.875349   6.063236
    34  H    5.753198   6.524349   5.558415   4.399761   5.346843
    35  H    5.366814   5.968107   5.746353   4.801323   5.010496
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.535453   0.000000
    28  N    4.925240   4.081412   0.000000
    29  C    4.655185   4.027212   2.409960   0.000000
    30  O    3.538353   2.865263   2.607358   1.196970   0.000000
    31  O    5.470462   5.003508   3.638833   1.315896   2.180532
    32  H    6.345773   5.873100   3.913977   1.941715   3.013017
    33  H    5.694587   4.896995   1.014823   3.306329   3.610026
    34  H    4.882292   3.771452   1.014987   2.717199   2.677817
    35  H    4.096375   3.460276   1.015867   2.544982   2.407862
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957211   0.000000
    33  H    4.444394   4.562811   0.000000
    34  H    3.964323   4.335922   1.637836   0.000000
    35  H    3.806853   4.227446   1.642717   1.630579   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.05D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.787253   -1.686303   -0.229096
      2          6           0        4.045492   -0.431887    0.202265
      3          1           0        5.749447   -1.727443    0.267632
      4          1           0        4.977334   -1.665573   -1.294841
      5          1           0        4.224014   -2.581852    0.006683
      6          1           0        4.615102    0.455783   -0.053337
      7          6           0       -3.212418   -2.778860   -0.156305
      8          6           0       -2.562906   -1.506515    0.372407
      9          1           0       -3.355208   -2.732885   -1.230834
     10          1           0       -4.171202   -2.972030    0.313217
     11          1           0       -2.575721   -3.624559    0.073701
     12          6           0       -3.345020   -0.239447    0.069974
     13          7           0       -1.193506   -1.320983   -0.129220
     14          1           0       -2.505508   -1.554108    1.456608
     15          8           0       -4.647615   -0.258147    0.225594
     16          1           0       -4.981847   -1.112648    0.493867
     17          8           0       -2.803337    0.779258   -0.269635
     18         29           0       -0.527015    0.603186   -0.049346
     19         17           0        0.029270    2.793396    0.034982
     20          8           0       -0.703996    0.527248    2.020602
     21          8           0       -0.199103    0.457350   -2.099596
     22          1           0       -0.454921    1.237664   -2.587933
     23          1           0       -1.151756   -1.570202   -1.108051
     24          1           0       -0.576209   -1.961464    0.346669
     25          1           0        0.717589    0.277767   -2.322020
     26          1           0       -0.648821    1.403852    2.398552
     27          1           0       -0.102305   -0.026124    2.517331
     28          7           0        3.874009   -0.409000    1.680521
     29          6           0        2.661824   -0.294055   -0.399215
     30          8           0        1.681630   -0.212662    0.282938
     31          8           0        2.564656   -0.243802   -1.710556
     32          1           0        3.386018   -0.279938   -2.200770
     33          1           0        4.771544   -0.323682    2.146373
     34          1           0        3.429303   -1.254237    2.024047
     35          1           0        3.292252    0.369844    1.975387
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6041024      0.2221450      0.1980548
 Leave Link  202 at Thu Mar  4 20:33:20 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1940.1959504071 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2621
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.19D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     161
 GePol: Fraction of low-weight points (<1% of avg)   =       6.14%
 GePol: Cavity surface area                          =    348.056 Ang**2
 GePol: Cavity volume                                =    365.508 Ang**3
 Leave Link  301 at Thu Mar  4 20:33:20 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  6.01D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   536   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 20:33:22 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 20:33:22 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999969    0.006686    0.000726    0.004031 Ang=   0.90 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999981    0.005117    0.001135    0.003186 Ang=   0.70 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.32D-01
 Max alpha theta=  0.460 degrees.
 Max  beta theta=  0.465 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Mar  4 20:33:23 2021, MaxMem=   805306368 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20608923.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.44D-15 for   2620.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.34D-15 for   1516    296.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.66D-15 for   2620.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.13D-09 for   2279   2189.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.89D-15 for    252.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.24D-15 for   1516    296.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2463.
 Iteration    2 A^-1*A deviation from orthogonality  is 9.36D-16 for   2611    220.
 E= -2901.19554264034    
 DIIS: error= 1.43D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19554264034     IErMin= 1 ErrMin= 1.43D-03
 ErrMax= 1.43D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 1.19D-02
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   116.236 Goal=   None    Shift=    0.000
 Gap=   324.872 Goal=   None    Shift=    0.000
 GapD=  116.236 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.08D-04 MaxDP=6.52D-02              OVMax= 1.01D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.78D-04    CP:  9.88D-01
 E= -2901.19971232366     Delta-E=       -0.004169683323 Rises=F Damp=F
 DIIS: error= 3.30D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19971232366     IErMin= 2 ErrMin= 3.30D-04
 ErrMax= 3.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-04 BMatP= 1.19D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03
 Coeff-Com: -0.743D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.741D-01 0.107D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=2.88D-02 DE=-4.17D-03 OVMax= 3.59D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.47D-05    CP:  9.92D-01  1.06D+00
 E= -2901.19980238424     Delta-E=       -0.000090060580 Rises=F Damp=F
 DIIS: error= 6.54D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19980238424     IErMin= 2 ErrMin= 3.30D-04
 ErrMax= 6.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-04 BMatP= 5.02D-04
 IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01
 Coeff-Com: -0.747D-01 0.626D+00 0.449D+00
 Coeff-En:   0.000D+00 0.373D-01 0.963D+00
 Coeff:     -0.210D-01 0.203D+00 0.818D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.15D-05 MaxDP=1.25D-02 DE=-9.01D-05 OVMax= 3.27D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.64D-05    CP:  9.90D-01  1.08D+00  6.22D-01
 E= -2901.19980680610     Delta-E=       -0.000004421859 Rises=F Damp=F
 DIIS: error= 7.89D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19980680610     IErMin= 2 ErrMin= 3.30D-04
 ErrMax= 7.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-04 BMatP= 5.02D-04
 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01
 Coeff-Com: -0.137D-01 0.440D-01 0.517D+00 0.452D+00
 Coeff-En:   0.000D+00 0.000D+00 0.488D+00 0.512D+00
 Coeff:     -0.361D-02 0.115D-01 0.496D+00 0.496D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.28D-05 MaxDP=7.95D-03 DE=-4.42D-06 OVMax= 1.66D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.77D-06    CP:  9.91D-01  1.07D+00  8.55D-01  6.31D-01
 E= -2901.19988997809     Delta-E=       -0.000083171988 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19988997809     IErMin= 5 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 5.02D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.239D-02-0.647D-01 0.237D+00 0.297D+00 0.528D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.238D-02-0.646D-01 0.237D+00 0.297D+00 0.529D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.32D-06 MaxDP=4.31D-04 DE=-8.32D-05 OVMax= 3.78D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.42D-06    CP:  9.91D-01  1.07D+00  8.71D-01  6.66D-01  8.95D-01
 E= -2901.19989205840     Delta-E=       -0.000002080308 Rises=F Damp=F
 DIIS: error= 8.39D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19989205840     IErMin= 6 ErrMin= 8.39D-05
 ErrMax= 8.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.48D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-02-0.264D-01 0.154D-01 0.411D-01 0.180D+00 0.788D+00
 Coeff:      0.234D-02-0.264D-01 0.154D-01 0.411D-01 0.180D+00 0.788D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.88D-06 MaxDP=1.98D-04 DE=-2.08D-06 OVMax= 4.07D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.69D-06    CP:  9.91D-01  1.07D+00  8.72D-01  6.78D-01  9.12D-01
                    CP:  1.24D+00
 E= -2901.19989312482     Delta-E=       -0.000001066427 Rises=F Damp=F
 DIIS: error= 7.84D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19989312482     IErMin= 7 ErrMin= 7.84D-05
 ErrMax= 7.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-07 BMatP= 1.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.385D-04 0.145D-01-0.832D-01-0.966D-01-0.140D+00 0.276D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.385D-04 0.145D-01-0.832D-01-0.966D-01-0.140D+00 0.276D+00
 Coeff:      0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.98D-06 MaxDP=1.94D-04 DE=-1.07D-06 OVMax= 5.98D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  9.91D-01  1.07D+00  8.75D-01  6.85D-01  1.01D+00
                    CP:  1.66D+00  1.55D+00
 E= -2901.19989441562     Delta-E=       -0.000001290795 Rises=F Damp=F
 DIIS: error= 6.93D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19989441562     IErMin= 8 ErrMin= 6.93D-05
 ErrMax= 6.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 6.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-02 0.228D-01-0.255D-01-0.454D-01-0.159D+00-0.510D+00
 Coeff-Com:  0.126D+00 0.159D+01
 Coeff:     -0.172D-02 0.228D-01-0.255D-01-0.454D-01-0.159D+00-0.510D+00
 Coeff:      0.126D+00 0.159D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.09D-06 MaxDP=3.36D-04 DE=-1.29D-06 OVMax= 1.04D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  9.91D-01  1.07D+00  8.74D-01  6.92D-01  1.11D+00
                    CP:  2.22D+00  2.59D+00  2.36D+00
 E= -2901.19989620783     Delta-E=       -0.000001792210 Rises=F Damp=F
 DIIS: error= 5.37D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19989620783     IErMin= 9 ErrMin= 5.37D-05
 ErrMax= 5.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 4.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-03-0.114D-01 0.873D-01 0.989D-01 0.127D+00-0.465D+00
 Coeff-Com: -0.115D+01 0.418D+00 0.189D+01
 Coeff:     -0.355D-03-0.114D-01 0.873D-01 0.989D-01 0.127D+00-0.465D+00
 Coeff:     -0.115D+01 0.418D+00 0.189D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.22D-06 MaxDP=5.66D-04 DE=-1.79D-06 OVMax= 1.74D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.43D-06    CP:  9.91D-01  1.07D+00  8.69D-01  7.00D-01  1.24D+00
                    CP:  2.99D+00  3.00D+00  3.00D+00  2.53D+00
 E= -2901.19989814682     Delta-E=       -0.000001938994 Rises=F Damp=F
 DIIS: error= 2.73D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19989814682     IErMin=10 ErrMin= 2.73D-05
 ErrMax= 2.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-08 BMatP= 2.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-02-0.212D-01 0.528D-01 0.719D-01 0.164D+00 0.157D+00
 Coeff-Com: -0.540D+00-0.902D+00 0.746D+00 0.127D+01
 Coeff:      0.107D-02-0.212D-01 0.528D-01 0.719D-01 0.164D+00 0.157D+00
 Coeff:     -0.540D+00-0.902D+00 0.746D+00 0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.95D-06 MaxDP=4.29D-04 DE=-1.94D-06 OVMax= 1.32D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.71D-06    CP:  9.91D-01  1.07D+00  8.68D-01  7.06D-01  1.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
 E= -2901.19989871917     Delta-E=       -0.000000572350 Rises=F Damp=F
 DIIS: error= 7.03D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19989871917     IErMin=11 ErrMin= 7.03D-06
 ErrMax= 7.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-09 BMatP= 9.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.233D-03-0.216D-02-0.234D-02-0.612D-03 0.917D-02 0.816D-01
 Coeff-Com:  0.581D-01-0.186D+00-0.132D+00 0.197D+00 0.976D+00
 Coeff:      0.233D-03-0.216D-02-0.234D-02-0.612D-03 0.917D-02 0.816D-01
 Coeff:      0.581D-01-0.186D+00-0.132D+00 0.197D+00 0.976D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.75D-07 MaxDP=6.54D-05 DE=-5.72D-07 OVMax= 2.02D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.46D-07    CP:  9.91D-01  1.07D+00  8.67D-01  7.09D-01  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.19D+00
 E= -2901.19989874137     Delta-E=       -0.000000022202 Rises=F Damp=F
 DIIS: error= 4.61D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19989874137     IErMin=12 ErrMin= 4.61D-06
 ErrMax= 4.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 8.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.629D-04 0.220D-02-0.846D-02-0.104D-01-0.204D-01 0.139D-01
 Coeff-Com:  0.960D-01 0.521D-01-0.159D+00-0.934D-01 0.397D+00 0.730D+00
 Coeff:     -0.629D-04 0.220D-02-0.846D-02-0.104D-01-0.204D-01 0.139D-01
 Coeff:      0.960D-01 0.521D-01-0.159D+00-0.934D-01 0.397D+00 0.730D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=1.52D-05 DE=-2.22D-08 OVMax= 4.02D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.95D-08    CP:  9.91D-01  1.07D+00  8.67D-01  7.09D-01  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.23D+00  1.20D+00
 E= -2901.19989874635     Delta-E=       -0.000000004979 Rises=F Damp=F
 DIIS: error= 4.29D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19989874635     IErMin=13 ErrMin= 4.29D-06
 ErrMax= 4.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 4.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.771D-04 0.925D-03-0.295D-03-0.938D-03-0.569D-02-0.184D-01
 Coeff-Com: -0.118D-01 0.609D-01 0.220D-01-0.656D-01-0.250D+00 0.931D-01
 Coeff-Com:  0.118D+01
 Coeff:     -0.771D-04 0.925D-03-0.295D-03-0.938D-03-0.569D-02-0.184D-01
 Coeff:     -0.118D-01 0.609D-01 0.220D-01-0.656D-01-0.250D+00 0.931D-01
 Coeff:      0.118D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.70D-05 DE=-4.98D-09 OVMax= 4.54D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.02D-08    CP:  9.91D-01  1.07D+00  8.67D-01  7.10D-01  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.25D+00  1.44D+00  1.93D+00
 E= -2901.19989875219     Delta-E=       -0.000000005836 Rises=F Damp=F
 DIIS: error= 3.74D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19989875219     IErMin=14 ErrMin= 3.74D-06
 ErrMax= 3.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 2.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.551D-04-0.221D-02 0.870D-02 0.107D-01 0.213D-01-0.158D-01
 Coeff-Com: -0.102D+00-0.492D-01 0.168D+00 0.951D-01-0.456D+00-0.784D+00
 Coeff-Com:  0.184D+00 0.192D+01
 Coeff:      0.551D-04-0.221D-02 0.870D-02 0.107D-01 0.213D-01-0.158D-01
 Coeff:     -0.102D+00-0.492D-01 0.168D+00 0.951D-01-0.456D+00-0.784D+00
 Coeff:      0.184D+00 0.192D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.86D-07 MaxDP=3.59D-05 DE=-5.84D-09 OVMax= 1.06D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  9.91D-01  1.07D+00  8.66D-01  7.10D-01  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.27D+00  1.88D+00  3.00D+00  2.85D+00
 E= -2901.19989876185     Delta-E=       -0.000000009662 Rises=F Damp=F
 DIIS: error= 2.51D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19989876185     IErMin=15 ErrMin= 2.51D-06
 ErrMax= 2.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-03-0.251D-02 0.640D-02 0.843D-02 0.217D-01 0.492D-02
 Coeff-Com: -0.561D-01-0.971D-01 0.930D-01 0.136D+00-0.623D-01-0.692D+00
 Coeff-Com: -0.111D+01 0.144D+01 0.131D+01
 Coeff:      0.116D-03-0.251D-02 0.640D-02 0.843D-02 0.217D-01 0.492D-02
 Coeff:     -0.561D-01-0.971D-01 0.930D-01 0.136D+00-0.623D-01-0.692D+00
 Coeff:     -0.111D+01 0.144D+01 0.131D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.66D-07 MaxDP=4.62D-05 DE=-9.66D-09 OVMax= 1.37D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.26D-07    CP:  9.91D-01  1.07D+00  8.66D-01  7.10D-01  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.30D+00  2.43D+00  3.00D+00  3.00D+00  2.79D+00
 E= -2901.19989876876     Delta-E=       -0.000000006906 Rises=F Damp=F
 DIIS: error= 9.45D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19989876876     IErMin=16 ErrMin= 9.45D-07
 ErrMax= 9.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 1.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-04-0.773D-04-0.765D-03-0.732D-03 0.137D-04 0.564D-02
 Coeff-Com:  0.162D-01-0.126D-01-0.271D-01 0.107D-01 0.130D+00 0.319D-01
 Coeff-Com: -0.392D+00-0.209D+00 0.401D+00 0.105D+01
 Coeff:      0.201D-04-0.773D-04-0.765D-03-0.732D-03 0.137D-04 0.564D-02
 Coeff:      0.162D-01-0.126D-01-0.271D-01 0.107D-01 0.130D+00 0.319D-01
 Coeff:     -0.392D+00-0.209D+00 0.401D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=2.00D-05 DE=-6.91D-09 OVMax= 5.79D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.44D-08    CP:  9.91D-01  1.07D+00  8.66D-01  7.10D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.31D+00  2.66D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.41D+00
 E= -2901.19989876974     Delta-E=       -0.000000000984 Rises=F Damp=F
 DIIS: error= 4.83D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19989876974     IErMin=17 ErrMin= 4.83D-07
 ErrMax= 4.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-11 BMatP= 2.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-04 0.448D-03-0.147D-02-0.182D-02-0.403D-02 0.897D-03
 Coeff-Com:  0.161D-01 0.137D-01-0.268D-01-0.208D-01 0.571D-01 0.134D+00
 Coeff-Com:  0.681D-01-0.337D+00-0.101D+00 0.376D+00 0.827D+00
 Coeff:     -0.152D-04 0.448D-03-0.147D-02-0.182D-02-0.403D-02 0.897D-03
 Coeff:      0.161D-01 0.137D-01-0.268D-01-0.208D-01 0.571D-01 0.134D+00
 Coeff:      0.681D-01-0.337D+00-0.101D+00 0.376D+00 0.827D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.75D-08 MaxDP=4.71D-06 DE=-9.84D-10 OVMax= 1.13D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.40D-08    CP:  9.91D-01  1.07D+00  8.66D-01  7.10D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.31D+00  2.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00  1.27D+00
 E= -2901.19989876987     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 5.45D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19989876987     IErMin=17 ErrMin= 4.83D-07
 ErrMax= 5.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 6.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.486D-06-0.839D-04 0.451D-03 0.528D-03 0.107D-02-0.163D-02
 Coeff-Com: -0.635D-02-0.751D-03 0.112D-01 0.259D-02-0.389D-01-0.345D-01
 Coeff-Com:  0.694D-01 0.116D+00-0.611D-01-0.314D+00-0.204D+00 0.146D+01
 Coeff:     -0.486D-06-0.839D-04 0.451D-03 0.528D-03 0.107D-02-0.163D-02
 Coeff:     -0.635D-02-0.751D-03 0.112D-01 0.259D-02-0.389D-01-0.345D-01
 Coeff:      0.694D-01 0.116D+00-0.611D-01-0.314D+00-0.204D+00 0.146D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=2.65D-06 DE=-1.26D-10 OVMax= 5.34D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  9.91D-01  1.07D+00  8.66D-01  7.10D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.31D+00  2.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00  1.39D+00  1.80D+00
 E= -2901.19989876999     Delta-E=       -0.000000000121 Rises=F Damp=F
 DIIS: error= 4.80D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19989876999     IErMin=19 ErrMin= 4.80D-07
 ErrMax= 4.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 3.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-04-0.319D-03 0.108D-02 0.133D-02 0.291D-02-0.645D-03
 Coeff-Com: -0.122D-01-0.908D-02 0.193D-01 0.152D-01-0.447D-01-0.102D+00
 Coeff-Com: -0.369D-01 0.251D+00 0.659D-01-0.296D+00-0.624D+00 0.744D-01
 Coeff-Com:  0.169D+01
 Coeff:      0.103D-04-0.319D-03 0.108D-02 0.133D-02 0.291D-02-0.645D-03
 Coeff:     -0.122D-01-0.908D-02 0.193D-01 0.152D-01-0.447D-01-0.102D+00
 Coeff:     -0.369D-01 0.251D+00 0.659D-01-0.296D+00-0.624D+00 0.744D-01
 Coeff:      0.169D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.10D-08 MaxDP=3.58D-06 DE=-1.21D-10 OVMax= 9.06D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.50D-09    CP:  9.91D-01  1.07D+00  8.66D-01  7.10D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.31D+00  2.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.56D+00  1.52D+00  3.00D+00  2.48D+00
 E= -2901.19989877010     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 3.55D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19989877010     IErMin=20 ErrMin= 3.55D-07
 ErrMax= 3.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 2.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.512D-05-0.548D-04 0.422D-04 0.811D-04-0.233D-04 0.187D-02
 Coeff-Com:  0.194D-03-0.205D-02-0.368D-02 0.397D-02 0.214D-01-0.114D-01
 Coeff-Com: -0.881D-01-0.194D-01 0.988D-01 0.231D+00-0.570D-01-0.160D+01
 Coeff-Com:  0.634D+00 0.179D+01
 Coeff:      0.512D-05-0.548D-04 0.422D-04 0.811D-04-0.233D-04 0.187D-02
 Coeff:      0.194D-03-0.205D-02-0.368D-02 0.397D-02 0.214D-01-0.114D-01
 Coeff:     -0.881D-01-0.194D-01 0.988D-01 0.231D+00-0.570D-01-0.160D+01
 Coeff:      0.634D+00 0.179D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.85D-08 MaxDP=5.52D-06 DE=-1.16D-10 OVMax= 1.46D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19989877017     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.46D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19989877017     IErMin=20 ErrMin= 1.46D-07
 ErrMax= 1.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-12 BMatP= 1.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.634D-04-0.289D-03-0.325D-03-0.786D-03 0.999D-03 0.285D-02
 Coeff-Com:  0.154D-02-0.533D-02-0.322D-02 0.151D-01 0.293D-01-0.681D-03
 Coeff-Com: -0.754D-01-0.720D-02 0.101D+00 0.191D+00-0.225D-01-0.671D+00
 Coeff-Com:  0.499D-01 0.139D+01
 Coeff:      0.634D-04-0.289D-03-0.325D-03-0.786D-03 0.999D-03 0.285D-02
 Coeff:      0.154D-02-0.533D-02-0.322D-02 0.151D-01 0.293D-01-0.681D-03
 Coeff:     -0.754D-01-0.720D-02 0.101D+00 0.191D+00-0.225D-01-0.671D+00
 Coeff:      0.499D-01 0.139D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.74D-08 MaxDP=2.97D-06 DE=-6.46D-11 OVMax= 7.69D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.73D-08    CP:  1.00D+00
 E= -2901.19989877020     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 5.58D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19989877020     IErMin=20 ErrMin= 5.58D-08
 ErrMax= 5.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 4.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-05 0.662D-05 0.588D-04-0.147D-03-0.261D-03-0.154D-03
 Coeff-Com:  0.113D-02-0.404D-03-0.434D-02 0.305D-02 0.176D-01 0.532D-02
 Coeff-Com: -0.210D-01-0.589D-01 0.152D-01 0.445D+00-0.249D+00-0.480D+00
 Coeff-Com:  0.222D+00 0.110D+01
 Coeff:     -0.112D-05 0.662D-05 0.588D-04-0.147D-03-0.261D-03-0.154D-03
 Coeff:      0.113D-02-0.404D-03-0.434D-02 0.305D-02 0.176D-01 0.532D-02
 Coeff:     -0.210D-01-0.589D-01 0.152D-01 0.445D+00-0.249D+00-0.480D+00
 Coeff:      0.222D+00 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.33D-09 MaxDP=9.00D-07 DE=-3.00D-11 OVMax= 2.29D-06

 Error on total polarization charges =  0.01191
 SCF Done:  E(UBHandHLYP) =  -2901.19989877     A.U. after   22 cycles
            NFock= 22  Conv=0.93D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896938882201D+03 PE=-1.073522059236D+04 EE= 2.996885860984D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 20:58:53 2021, MaxMem=   805306368 cpu:      6116.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 Leave Link  701 at Thu Mar  4 20:59:01 2021, MaxMem=   805306368 cpu:        32.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 20:59:01 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 21:01:17 2021, MaxMem=   805306368 cpu:       544.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.00582328D+00-6.19761140D+00 2.46353254D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000749774   -0.000065544    0.000057134
      2        6           0.000474515    0.000439058   -0.000591593
      3        1           0.000184758    0.000111443    0.000063429
      4        1           0.000173736    0.000081477   -0.000149672
      5        1           0.000052263   -0.000042816   -0.000074093
      6        1           0.000262694   -0.000039757   -0.000357916
      7        6           0.000053336   -0.000105906    0.000036501
      8        6           0.000270553    0.000536691   -0.000134747
      9        1          -0.000005894   -0.000015772   -0.000061913
     10        1          -0.000044153   -0.000013948    0.000030518
     11        1          -0.000054371    0.000024604   -0.000015004
     12        6          -0.000270739   -0.000429547    0.000198452
     13        7           0.000224338    0.000301046   -0.000058397
     14        1           0.000174986   -0.000131299    0.000056918
     15        8           0.000111300    0.000367893    0.000098125
     16        1           0.000092867    0.000068100   -0.000074300
     17        8           0.000128759    0.000236372   -0.000219665
     18       29           0.000827977   -0.000186809   -0.000194585
     19       17          -0.000006244   -0.000662076    0.000126634
     20        8          -0.000220140    0.000576221    0.000663575
     21        8          -0.000529076   -0.000021897   -0.000664052
     22        1          -0.000102733   -0.000180997   -0.000259931
     23        1           0.000038045   -0.000027596    0.000039860
     24        1          -0.000049114   -0.000081538    0.000011021
     25        1           0.000794856   -0.000363544   -0.000179231
     26        1          -0.000106365    0.000019971    0.000327882
     27        1           0.000628445   -0.000593106   -0.000063601
     28        7          -0.000047542   -0.000649081    0.000826072
     29        6          -0.002579983   -0.001604998   -0.003141888
     30        8          -0.000834182    0.001172789    0.000605256
     31        8           0.002790439    0.000610301    0.001520847
     32        1          -0.001467504    0.000205273    0.001455895
     33        1           0.000060098   -0.000213703    0.000036038
     34        1           0.000164900    0.000491902   -0.000033288
     35        1          -0.000441051    0.000186795    0.000119719
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003141888 RMS     0.000657525
 Leave Link  716 at Thu Mar  4 21:01:17 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009730543 RMS     0.001272081
 Search for a local minimum.
 Step number  25 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12721D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22
 DE=  2.12D-04 DEPred=-3.78D-05 R=-5.61D+00
 Trust test=-5.61D+00 RLast= 1.13D-01 DXMaxT set to 5.00D-02
 ITU= -1  0 -1  0  0 -1  0  0  0  0  0  0  0  0  1  0  0  1 -1  1
 ITU=  1  0 -1 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.90880.
 Iteration  1 RMS(Cart)=  0.04469558 RMS(Int)=  0.00037647
 Iteration  2 RMS(Cart)=  0.00131758 RMS(Int)=  0.00000728
 Iteration  3 RMS(Cart)=  0.00000094 RMS(Int)=  0.00000728
 ITry= 1 IFail=0 DXMaxC= 1.61D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87204   0.00032   0.00048   0.00000   0.00048   2.87251
    R2        2.04776  -0.00013  -0.00097   0.00000  -0.00097   2.04679
    R3        2.04612   0.00010  -0.00004   0.00000  -0.00004   2.04608
    R4        2.04827   0.00000  -0.00009   0.00000  -0.00009   2.04818
    R5        2.05081  -0.00007  -0.00078   0.00000  -0.00078   2.05003
    R6        2.81257   0.00089   0.00293   0.00000   0.00293   2.81550
    R7        2.86299  -0.00011   0.00029   0.00000   0.00029   2.86328
    R8        2.87851  -0.00013  -0.00043   0.00000  -0.00043   2.87808
    R9        2.05026   0.00007   0.00007   0.00000   0.00007   2.05032
   R10        2.05018  -0.00003   0.00001   0.00000   0.00001   2.05019
   R11        2.04710   0.00004  -0.00003   0.00000  -0.00003   2.04707
   R12        2.87128  -0.00011  -0.00018   0.00000  -0.00018   2.87110
   R13        2.77816   0.00051   0.00081   0.00000   0.00081   2.77897
   R14        2.05368   0.00002  -0.00001   0.00000  -0.00001   2.05367
   R15        2.47930   0.00023   0.00012   0.00000   0.00012   2.47942
   R16        2.27280  -0.00022   0.00000   0.00000   0.00000   2.27280
   R17        3.85106   0.00076   0.00202   0.00000   0.00202   3.85309
   R18        1.91037  -0.00004  -0.00003   0.00000  -0.00003   1.91034
   R19        1.90642  -0.00003   0.00006   0.00000   0.00006   1.90648
   R20        1.80650   0.00006  -0.00006   0.00000  -0.00006   1.80643
   R21        4.27328   0.00066  -0.00042   0.00000  -0.00042   4.27286
   R22        3.92853   0.00092   0.00304   0.00000   0.00304   3.93156
   R23        3.93332   0.00098   0.00332   0.00000   0.00332   3.93664
   R24        1.80696   0.00017   0.00014   0.00000   0.00014   1.80710
   R25        1.80762  -0.00081  -0.00099   0.00000  -0.00099   1.80663
   R26        1.80546   0.00022   0.00040   0.00000   0.00040   1.80586
   R27        1.81458   0.00113  -0.00082   0.00000  -0.00082   1.81376
   R28        3.80656   0.00215  -0.00775   0.00000  -0.00775   3.79880
   R29        1.91774  -0.00003   0.00036   0.00000   0.00036   1.91810
   R30        1.91805   0.00051   0.00099   0.00000   0.00099   1.91904
   R31        1.91971  -0.00035  -0.00034   0.00000  -0.00034   1.91937
   R32        2.26194  -0.00027   0.00004   0.00000   0.00004   2.26198
   R33        2.48668  -0.00227  -0.00117   0.00000  -0.00117   2.48551
   R34        1.80887   0.00048   0.00082   0.00000   0.00082   1.80969
    A1        1.91198   0.00008   0.00050   0.00000   0.00050   1.91248
    A2        1.92756   0.00004  -0.00081   0.00000  -0.00081   1.92675
    A3        1.94614  -0.00010   0.00082   0.00000   0.00082   1.94696
    A4        1.87134   0.00010   0.00029   0.00000   0.00029   1.87163
    A5        1.90745  -0.00003   0.00040   0.00000   0.00040   1.90784
    A6        1.89774  -0.00008  -0.00122   0.00000  -0.00122   1.89652
    A7        1.93061   0.00013  -0.00288   0.00000  -0.00288   1.92773
    A8        1.92925  -0.00028   0.00075   0.00000   0.00075   1.93000
    A9        1.99122  -0.00006   0.00213   0.00000   0.00213   1.99336
   A10        1.85649  -0.00001  -0.00064   0.00000  -0.00064   1.85585
   A11        1.88751  -0.00032  -0.00378   0.00000  -0.00378   1.88373
   A12        1.86261   0.00055   0.00436   0.00000   0.00437   1.86698
   A13        1.94388  -0.00001  -0.00010   0.00000  -0.00010   1.94378
   A14        1.95556  -0.00006  -0.00015   0.00000  -0.00015   1.95541
   A15        1.90475  -0.00001   0.00011   0.00000   0.00011   1.90486
   A16        1.89637   0.00004   0.00056   0.00000   0.00056   1.89693
   A17        1.89729   0.00001  -0.00004   0.00000  -0.00004   1.89725
   A18        1.86349   0.00003  -0.00040   0.00000  -0.00040   1.86309
   A19        1.99104  -0.00034  -0.00020   0.00000  -0.00020   1.99084
   A20        1.96510  -0.00018   0.00001   0.00000   0.00001   1.96510
   A21        1.90945   0.00015   0.00072   0.00000   0.00072   1.91017
   A22        1.88212   0.00049  -0.00108   0.00000  -0.00108   1.88104
   A23        1.83618  -0.00007  -0.00068   0.00000  -0.00068   1.83550
   A24        1.87207  -0.00002   0.00129   0.00000   0.00129   1.87336
   A25        2.06640  -0.00054  -0.00068   0.00000  -0.00068   2.06572
   A26        2.13023   0.00028  -0.00010   0.00000  -0.00010   2.13013
   A27        2.08601   0.00026   0.00077   0.00000   0.00077   2.08679
   A28        1.99371   0.00128  -0.00015   0.00000  -0.00015   1.99356
   A29        1.91531  -0.00039  -0.00095   0.00000  -0.00095   1.91435
   A30        1.90592  -0.00028   0.00118   0.00000   0.00118   1.90710
   A31        1.83093  -0.00027   0.00002   0.00000   0.00002   1.83096
   A32        1.96150  -0.00059  -0.00009   0.00000  -0.00009   1.96141
   A33        1.84935   0.00018  -0.00013   0.00000  -0.00013   1.84922
   A34        1.97486   0.00013   0.00066   0.00000   0.00066   1.97552
   A35        1.54749   0.00014  -0.00130   0.00000  -0.00130   1.54619
   A36        1.51753   0.00012   0.00033   0.00000   0.00033   1.51786
   A37        1.58999  -0.00017   0.00043   0.00000   0.00043   1.59042
   A38        1.63668  -0.00013   0.00062   0.00000   0.00062   1.63730
   A39        1.93388   0.00026   0.00726   0.00000   0.00727   1.94115
   A40        2.07675   0.00033   0.00910   0.00000   0.00911   2.08586
   A41        1.86377  -0.00036  -0.00138   0.00000  -0.00137   1.86239
   A42        1.98675  -0.00180   0.00118   0.00000   0.00118   1.98794
   A43        1.97324   0.00696   0.00423   0.00000   0.00424   1.97748
   A44        1.86499  -0.00265  -0.00090   0.00000  -0.00090   1.86409
   A45        2.59344   0.00973  -0.00276   0.00000  -0.00276   2.59068
   A46        1.93406  -0.00003  -0.00073   0.00000  -0.00073   1.93333
   A47        1.95394  -0.00020   0.00035   0.00000   0.00035   1.95429
   A48        1.94557   0.00035   0.00211   0.00000   0.00211   1.94768
   A49        1.87774   0.00011   0.00000   0.00000   0.00000   1.87774
   A50        1.88471  -0.00026  -0.00207   0.00000  -0.00207   1.88265
   A51        1.86430   0.00002   0.00022   0.00000   0.00022   1.86452
   A52        2.12683  -0.00042   0.00216   0.00000   0.00216   2.12899
   A53        2.05618  -0.00182  -0.00448   0.00000  -0.00448   2.05170
   A54        2.10002   0.00225   0.00238   0.00000   0.00238   2.10239
   A55        1.96070   0.00746   0.03404   0.00000   0.03410   1.99480
   A56        2.26678  -0.00195  -0.00404   0.00000  -0.00398   2.26279
   A57        2.03259  -0.00545  -0.01980   0.00000  -0.01974   2.01284
   A58        3.15422  -0.00001   0.00095   0.00000   0.00095   3.15516
   A59        3.22667  -0.00030   0.00105   0.00000   0.00105   3.22772
   A60        3.05771  -0.00010   0.00410   0.00000   0.00410   3.06181
   A61        3.04405   0.00052  -0.00620   0.00000  -0.00620   3.03784
    D1        1.04216   0.00018  -0.00202   0.00000  -0.00202   1.04015
    D2       -1.00942   0.00028   0.00009   0.00000   0.00009  -1.00933
    D3       -3.10846  -0.00018  -0.00763   0.00000  -0.00763  -3.11609
    D4       -1.01520  -0.00001  -0.00219   0.00000  -0.00219  -1.01739
    D5       -3.06678   0.00009  -0.00009   0.00000  -0.00009  -3.06687
    D6        1.11736  -0.00037  -0.00781   0.00000  -0.00781   1.10956
    D7       -3.12727   0.00013  -0.00064   0.00000  -0.00064  -3.12792
    D8        1.10433   0.00023   0.00146   0.00000   0.00146   1.10579
    D9       -0.99471  -0.00023  -0.00626   0.00000  -0.00626  -1.00097
   D10        1.15116  -0.00001  -0.00716   0.00000  -0.00716   1.14400
   D11       -0.94522   0.00001  -0.00690   0.00000  -0.00690  -0.95212
   D12       -3.03240  -0.00012  -0.00887   0.00000  -0.00887  -3.04127
   D13       -0.94545  -0.00001  -0.00373   0.00000  -0.00373  -0.94918
   D14       -3.04184   0.00001  -0.00347   0.00000  -0.00347  -3.04531
   D15        1.15417  -0.00012  -0.00544   0.00000  -0.00544   1.14873
   D16       -2.95760   0.00010  -0.00114   0.00000  -0.00114  -2.95874
   D17        1.22920   0.00012  -0.00088   0.00000  -0.00088   1.22832
   D18       -0.85798  -0.00001  -0.00285   0.00000  -0.00285  -0.86083
   D19        2.11601  -0.00030  -0.00753   0.00000  -0.00753   2.10848
   D20       -1.04438   0.00009  -0.00400   0.00000  -0.00400  -1.04838
   D21       -2.01114  -0.00041  -0.01262   0.00000  -0.01262  -2.02377
   D22        1.11166  -0.00002  -0.00910   0.00000  -0.00910   1.10256
   D23       -0.01996  -0.00030  -0.01302   0.00000  -0.01302  -0.03298
   D24        3.10284   0.00010  -0.00949   0.00000  -0.00949   3.09335
   D25        1.01452   0.00014  -0.00052   0.00000  -0.00052   1.01399
   D26       -1.13784  -0.00010   0.00108   0.00000   0.00108  -1.13676
   D27        3.06554  -0.00006  -0.00102   0.00000  -0.00102   3.06452
   D28       -1.11379   0.00014  -0.00107   0.00000  -0.00107  -1.11486
   D29        3.01703  -0.00010   0.00053   0.00000   0.00053   3.01757
   D30        0.93723  -0.00006  -0.00157   0.00000  -0.00157   0.93566
   D31        3.10932   0.00014  -0.00057   0.00000  -0.00057   3.10876
   D32        0.95696  -0.00011   0.00104   0.00000   0.00104   0.95800
   D33       -1.12284  -0.00007  -0.00106   0.00000  -0.00106  -1.12391
   D34        0.74916  -0.00002   0.00314   0.00000   0.00314   0.75230
   D35       -2.42800   0.00013   0.00295   0.00000   0.00295  -2.42505
   D36        2.94585  -0.00012   0.00216   0.00000   0.00216   2.94801
   D37       -0.23131   0.00003   0.00197   0.00000   0.00197  -0.22934
   D38       -1.34355   0.00004   0.00283   0.00000   0.00283  -1.34072
   D39        1.76248   0.00019   0.00263   0.00000   0.00263   1.76511
   D40        2.76870   0.00007  -0.00285   0.00000  -0.00285   2.76586
   D41        0.71859  -0.00013  -0.00212   0.00000  -0.00212   0.71647
   D42       -1.30146   0.00004  -0.00211   0.00000  -0.00211  -1.30357
   D43        0.55678   0.00027  -0.00177   0.00000  -0.00177   0.55500
   D44       -1.49333   0.00007  -0.00105   0.00000  -0.00105  -1.49438
   D45        2.76980   0.00023  -0.00103   0.00000  -0.00103   2.76877
   D46       -1.41304   0.00013  -0.00109   0.00000  -0.00109  -1.41413
   D47        2.82004  -0.00007  -0.00037   0.00000  -0.00037   2.81967
   D48        0.79998   0.00010  -0.00035   0.00000  -0.00035   0.79963
   D49       -0.03760   0.00000  -0.00305   0.00000  -0.00305  -0.04065
   D50        3.13864  -0.00015  -0.00285   0.00000  -0.00285   3.13579
   D51        1.09930  -0.00018   0.00711   0.00000   0.00711   1.10641
   D52       -2.14663   0.00036   0.00115   0.00000   0.00116  -2.14548
   D53       -3.08595  -0.00012   0.00586   0.00000   0.00586  -3.08009
   D54       -0.04870   0.00042  -0.00009   0.00000  -0.00009  -0.04880
   D55       -1.08462  -0.00035   0.00569   0.00000   0.00569  -1.07894
   D56        1.95263   0.00019  -0.00027   0.00000  -0.00027   1.95236
   D57       -2.90372  -0.00004   0.00562   0.00000   0.00561  -2.89811
   D58        1.20982  -0.00005  -0.00709   0.00000  -0.00709   1.20273
   D59        0.15328  -0.00014   0.00956   0.00000   0.00956   0.16283
   D60       -2.01637  -0.00015  -0.00315   0.00000  -0.00315  -2.01952
   D61       -0.49375  -0.00036  -0.00616   0.00000  -0.00616  -0.49991
   D62        1.65012   0.00057  -0.00304   0.00000  -0.00304   1.64708
   D63       -2.65501  -0.00045  -0.01701   0.00000  -0.01701  -2.67202
   D64       -0.51114   0.00049  -0.01389   0.00000  -0.01389  -0.52503
   D65        2.41884  -0.00030  -0.01095   0.00000  -0.01095   2.40789
   D66       -1.73193   0.00024  -0.00787   0.00000  -0.00787  -1.73980
   D67       -0.63887  -0.00019  -0.01505   0.00000  -0.01505  -0.65392
   D68        1.49354   0.00034  -0.01197   0.00000  -0.01197   1.48157
   D69        0.19171   0.00032  -0.00054   0.00000  -0.00054   0.19117
   D70        2.39089   0.00079   0.00321   0.00000   0.00321   2.39410
   D71       -0.13501   0.00014   0.04237   0.00000   0.04236  -0.09265
   D72       -3.03524   0.00031  -0.01784   0.00000  -0.01783  -3.05307
   D73       -2.95684   0.00005  -0.04546   0.00000  -0.04547  -3.00231
   D74       -0.02161   0.00013   0.00679   0.00000   0.00679  -0.01482
   D75        0.16626   0.00041  -0.04199   0.00000  -0.04200   0.12427
   D76        3.10149   0.00049   0.01026   0.00000   0.01026   3.11175
         Item               Value     Threshold  Converged?
 Maximum Force            0.009731     0.000450     NO 
 RMS     Force            0.001272     0.000300     NO 
 Maximum Displacement     0.161288     0.001800     NO 
 RMS     Displacement     0.045044     0.001200     NO 
 Predicted change in Energy=-2.143406D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 21:01:17 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.857659    1.503886   -0.482740
      2          6           0       -4.103562    0.365361    0.184875
      3          1           0       -5.838530    1.601918   -0.033946
      4          1           0       -5.005634    1.292968   -1.534379
      5          1           0       -4.325090    2.443199   -0.388984
      6          1           0       -4.644964   -0.567493    0.068586
      7          6           0        3.096495    2.880111   -0.467451
      8          6           0        2.504052    1.668917    0.240778
      9          1           0        3.239629    2.688430   -1.525734
     10          1           0        4.046299    3.179201   -0.036801
     11          1           0        2.423822    3.721693   -0.354714
     12          6           0        3.340180    0.406715    0.114004
     13          7           0        1.143534    1.354382   -0.220335
     14          1           0        2.446790    1.866037    1.307971
     15          8           0        4.640637    0.503530    0.258671
     16          1           0        4.937804    1.400935    0.400607
     17          8           0        2.843000   -0.671640   -0.076990
     18         29           0        0.564476   -0.568623    0.131976
     19         17           0        0.099368   -2.745581    0.528344
     20          8           0        0.726606   -0.189568    2.171213
     21          8           0        0.230099   -0.726665   -1.918111
     22          1           0        0.529338   -1.551469   -2.296751
     23          1           0        1.090779    1.462090   -1.224101
     24          1           0        0.497621    2.026776    0.165016
     25          1           0       -0.693328   -0.628765   -2.160834
     26          1           0        0.714966   -1.001556    2.676196
     27          1           0        0.105505    0.403920    2.590730
     28          7           0       -3.987797    0.602614    1.651198
     29          6           0       -2.698123    0.157782   -0.341842
     30          8           0       -1.737604    0.230344    0.368735
     31          8           0       -2.562748   -0.126052   -1.618973
     32          1           0       -3.380461   -0.190680   -2.113196
     33          1           0       -4.901328    0.578675    2.092947
     34          1           0       -3.570360    1.504893    1.858327
     35          1           0       -3.406693   -0.099944    2.098799
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520069   0.000000
     3  H    1.083114   2.141745   0.000000
     4  H    1.082740   2.151749   1.743693   0.000000
     5  H    1.083849   2.166979   1.767571   1.760143   0.000000
     6  H    2.154022   1.084830   2.478196   2.482114   3.062018
     7  C    8.072348   7.654432   9.036392   8.324774   7.434849
     8  C    7.399020   6.735202   8.347373   7.725795   6.901688
     9  H    8.249669   7.889568   9.263849   8.362521   7.653581
    10  H    9.071164   8.624794  10.009879   9.366863   8.411057
    11  H    7.612820   7.359542   8.535971   7.904881   6.869027
    12  C    8.292434   7.444195   9.257382   8.553083   7.947115
    13  N    6.008787   5.354846   6.988937   6.288303   5.578513
    14  H    7.529460   6.813258   8.397442   7.996623   7.005079
    15  O    9.579562   8.745601  10.540636   9.843210   9.195979
    16  H    9.835751   9.103036  10.786965  10.130538   9.354730
    17  O    8.012346   7.028418   8.974401   8.220993   7.821833
    18  Cu   5.837184   4.760851   6.762933   6.104784   5.766310
    19  Cl   6.606994   5.240282   7.380755   6.828305   6.880462
    20  O    6.410559   5.252048   7.153541   6.984833   6.245454
    21  O    5.737676   4.939199   6.767617   5.624862   5.756389
    22  H    6.453338   5.594325   7.457472   6.269606   6.569812
    23  H    5.994604   5.492651   7.032166   6.106647   5.567013
    24  H    5.419596   4.891991   6.353495   5.806224   4.872254
    25  H    4.970498   4.256798   5.997725   4.762509   5.076033
    26  H    6.878245   5.594046   7.554552   7.464519   6.831092
    27  H    5.940466   4.848285   6.607244   6.628022   5.715551
    28  N    2.474398   1.489897   2.695094   3.414745   2.768368
    29  C    2.548616   1.515183   3.470228   2.834678   2.805775
    30  O    3.475869   2.376929   4.342921   3.928236   3.487972
    31  O    3.035513   2.422697   4.028516   2.826387   3.349593
    32  H    2.777059   2.472487   3.684942   2.275397   3.286724
    33  H    2.737168   2.079104   2.539498   3.698458   3.157290
    34  H    2.671654   2.093628   2.955454   3.689902   2.549596
    35  H    3.367776   2.089316   3.654964   4.206756   3.674247
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.491378   0.000000
     8  C    7.492637   1.523013   0.000000
     9  H    8.678115   1.084985   2.168189   0.000000
    10  H    9.465034   1.084915   2.176358   1.763092   0.000000
    11  H    8.279132   1.083263   2.138910   1.761948   1.740056
    12  C    8.044481   2.552481   1.519321   2.811596   2.864965
    13  N    6.106045   2.490577   1.470567   2.806664   3.433613
    14  H    7.599415   2.145364   1.086754   3.055291   2.468044
    15  O    9.349096   2.925707   2.433812   3.149716   2.756766
    16  H    9.788483   2.516328   2.453673   2.872670   2.036747
    17  O    7.490103   3.582130   2.386225   3.680522   4.034665
    18  Cu   5.209825   4.320209   2.963171   4.529110   5.118375
    19  Cl   5.240623   6.451573   5.035176   6.603707   7.141478
    20  O    5.780798   4.690613   3.215565   5.316537   5.219607
    21  O    5.266739   4.830060   3.945945   4.568818   5.775682
    22  H    5.773771   5.438340   4.550763   5.090863   6.313132
    23  H    6.220048   2.570253   2.045969   2.492477   3.618459
    24  H    5.760704   2.807551   2.039502   3.288621   3.736567
    25  H    4.537565   5.435303   4.611976   5.184137   6.440201
    26  H    5.976360   5.533673   4.032805   6.135644   5.994737
    27  H    5.465510   4.942673   3.588248   5.655704   5.489624
    28  N    2.075013   7.737109   6.728327   8.165733   8.604350
    29  C    2.117703   6.403472   5.448449   6.562215   7.396570
    30  O    3.029748   5.575750   4.480794   5.865496   6.504902
    31  O    2.716312   6.510765   5.687975   6.449618   7.556949
    32  H    2.549732   7.354536   6.605058   7.242925   8.415716
    33  H    2.340398   8.707320   7.710954   9.155386   9.558169
    34  H    2.941552   7.193569   6.288231   7.696010   8.025479
    35  H    2.423568   7.599857   6.443448   8.067581   8.417878
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471093   0.000000
    13  N    2.694691   2.415597   0.000000
    14  H    2.491688   2.086462   2.072676   0.000000
    15  O    3.955639   1.312055   3.630857   2.787547   0.000000
    16  H    3.503789   1.903422   3.845026   2.691613   0.955923
    17  O    4.422015   1.202712   2.648300   2.918031   2.173751
    18  Cu   4.701154   2.942133   2.038965   3.294486   4.216711
    19  Cl   6.928818   4.539991   4.296568   5.233090   5.590400
    20  O    4.955684   3.379117   2.876996   2.815977   4.411104
    21  O    5.200435   3.884154   2.836823   4.695043   5.069971
    22  H    5.930162   4.188921   3.623909   5.324471   5.258896
    23  H    2.763809   2.822082   1.010906   2.900573   3.964712
    24  H    2.617846   3.272208   1.008867   2.265269   4.415159
    25  H    5.648467   4.745134   3.327532   5.302545   5.965507
    26  H    5.866488   3.929352   3.758191   3.618611   4.849804
    27  H    5.005782   4.073979   3.143719   3.043825   5.100573
    28  N    7.406834   7.490033   5.513469   6.566426   8.740641
    29  C    6.239867   6.060600   4.025536   5.666581   7.371401
    30  O    5.479997   5.087228   3.148241   4.589859   6.385037
    31  O    6.424125   6.175080   4.228995   6.134402   7.470654
    32  H    7.217245   7.105232   5.141660   7.063379   8.393193
    33  H    8.338311   8.477514   6.518692   7.501222   9.716960
    34  H    6.763281   7.211396   5.154055   6.053050   8.425087
    35  H    7.390504   7.050987   5.310180   6.225251   8.277063
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985276   0.000000
    18  Cu   4.803886   2.290404   0.000000
    19  Cl   6.373412   3.492160   2.261101   0.000000
    20  O    4.837245   3.125049   2.080494   3.102523   0.000000
    21  O    5.662652   3.196874   2.083181   3.174627   4.154222
    22  H    5.952059   3.324826   2.620293   3.097086   4.675082
    23  H    4.176484   2.989807   2.497947   4.664597   3.793251
    24  H    4.490257   3.583408   2.596470   4.802708   2.998239
    25  H    6.510784   4.104858   2.615849   3.512970   4.579928
    26  H    5.364945   3.495341   2.585176   2.834405   0.956278
    27  H    5.398314   3.970824   2.683648   3.764682   0.956028
    28  N    9.048074   7.160317   4.939941   5.401493   4.808696
    29  C    7.772004   5.609111   3.375903   4.124645   4.262025
    30  O    6.777343   4.689795   2.448259   3.500867   3.081814
    31  O    7.916355   5.647786   3.611263   4.308105   5.018904
    32  H    8.834364   6.565738   4.554796   5.061073   5.934994
    33  H   10.017418   8.139197   5.919182   6.205290   5.680666
    34  H    8.632764   7.043716   4.937269   5.770813   4.629580
    35  H    8.646799   6.642255   4.456258   4.664567   4.134905
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955622   0.000000
    23  H    2.452157   3.247666   0.000000
    24  H    3.463008   4.343402   1.612561   0.000000
    25  H    0.959800   1.537781   2.903822   3.725565   0.000000
    26  H    4.627993   5.006702   4.628510   3.940058   5.051646
    27  H    4.650096   5.281160   4.079636   2.944742   4.927670
    28  N    5.683098   6.374236   5.898981   4.935174   5.186657
    29  C    3.441127   4.142429   4.103094   3.736686   2.818970
    30  O    3.165026   3.926665   3.471899   2.874874   2.868327
    31  O    2.872319   3.471627   4.003297   4.145256   2.010240
    32  H    3.655336   4.143907   4.849137   5.014666   2.723026
    33  H    6.642594   7.300624   6.905692   5.912915   6.104084
    34  H    5.803863   6.588896   5.588329   4.437131   5.383629
    35  H    5.454778   6.076194   5.805935   4.848311   5.078039
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534311   0.000000
    28  N    5.073456   4.204440   0.000000
    29  C    4.701254   4.064590   2.415231   0.000000
    30  O    3.585673   2.892134   2.616613   1.196989   0.000000
    31  O    5.473426   5.012190   3.640843   1.315277   2.181483
    32  H    6.353606   5.884932   3.894720   1.929950   3.006031
    33  H    5.863452   5.034551   1.015015   3.310508   3.619861
    34  H    5.031423   3.906474   1.015511   2.723279   2.683720
    35  H    4.258446   3.582095   1.015685   2.554451   2.426534
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957647   0.000000
    33  H    4.443417   4.538347   0.000000
    34  H    3.970753   4.322503   1.638414   0.000000
    35  H    3.812447   4.213054   1.641491   1.630986   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.34D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.809525   -1.678852   -0.308100
      2          6           0        4.086396   -0.436543    0.186231
      3          1           0        5.784808   -1.741043    0.158902
      4          1           0        4.968919   -1.622199   -1.377544
      5          1           0        4.248745   -2.579925   -0.088275
      6          1           0        4.655923    0.454716   -0.054915
      7          6           0       -3.182084   -2.809547   -0.172052
      8          6           0       -2.557323   -1.528403    0.364520
      9          1           0       -3.314206   -2.764480   -1.248019
     10          1           0       -4.142497   -3.017648    0.287668
     11          1           0       -2.535353   -3.645952    0.063794
     12          6           0       -3.354832   -0.272993    0.054255
     13          7           0       -1.185772   -1.321130   -0.123797
     14          1           0       -2.511239   -1.575126    1.449292
     15          8           0       -4.658295   -0.311009    0.199260
     16          1           0       -4.982770   -1.170616    0.463041
     17          8           0       -2.824800    0.753034   -0.281678
     18         29           0       -0.551419    0.614817   -0.039633
     19         17           0       -0.023614    2.811565    0.051473
     20          8           0       -0.734856    0.530993    2.031063
     21          8           0       -0.202346    0.473427   -2.088486
     22          1           0       -0.474998    1.245095   -2.581846
     23          1           0       -1.131287   -1.570335   -1.101989
     24          1           0       -0.562096   -1.951008    0.357964
     25          1           0        0.718943    0.315820   -2.306668
     26          1           0       -0.701523    1.405226    2.417165
     27          1           0       -0.133798   -0.015278    2.535350
     28          7           0        3.956361   -0.461897    1.670227
     29          6           0        2.690389   -0.264661   -0.377151
     30          8           0        1.724631   -0.208921    0.327823
     31          8           0        2.569850   -0.159380   -1.682654
     32          1           0        3.391560   -0.188445   -2.173608
     33          1           0        4.868004   -0.402430    2.112523
     34          1           0        3.511205   -1.313700    1.998144
     35          1           0        3.394244    0.313047    2.009492
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5993957      0.2197428      0.1954156
 Leave Link  202 at Thu Mar  4 21:01:17 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1933.2186244294 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2630
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.23D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     160
 GePol: Fraction of low-weight points (<1% of avg)   =       6.08%
 GePol: Cavity surface area                          =    349.080 Ang**2
 GePol: Cavity volume                                =    366.115 Ang**3
 Leave Link  301 at Thu Mar  4 21:01:18 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.94D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 21:01:19 2021, MaxMem=   805306368 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 21:01:19 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000538    0.000063    0.000356 Ang=   0.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999974   -0.006148   -0.000662   -0.003675 Ang=  -0.82 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 9.12D-02
 Max alpha theta=  1.556 degrees.
 Max  beta theta=  1.561 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Mar  4 21:01:20 2021, MaxMem=   805306368 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20750700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for   2625.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.84D-15 for   1983    490.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2625.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.35D-12 for   1985   1974.
 E= -2901.20011127283    
 DIIS: error= 8.84D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20011127283     IErMin= 1 ErrMin= 8.84D-06
 ErrMax= 8.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 3.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   127.373 Goal=   None    Shift=    0.000
 Gap=   323.671 Goal=   None    Shift=    0.000
 RMSDP=4.64D-06 MaxDP=3.13D-04              OVMax= 7.38D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.58D-06    CP:  1.00D+00
 E= -2901.20011137529     Delta-E=       -0.000000102466 Rises=F Damp=F
 DIIS: error= 3.13D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20011137529     IErMin= 2 ErrMin= 3.13D-06
 ErrMax= 3.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 3.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.553D-01 0.945D+00
 Coeff:      0.553D-01 0.945D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.88D-07 MaxDP=1.78D-04 DE=-1.02D-07 OVMax= 2.66D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.75D-07    CP:  1.00D+00  1.05D+00
 E= -2901.20011137630     Delta-E=       -0.000000001005 Rises=F Damp=F
 DIIS: error= 3.22D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20011137630     IErMin= 2 ErrMin= 3.13D-06
 ErrMax= 3.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 2.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.328D-01 0.525D+00 0.508D+00
 Coeff:     -0.328D-01 0.525D+00 0.508D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.03D-07 MaxDP=7.33D-05 DE=-1.00D-09 OVMax= 1.50D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.68D-07    CP:  1.00D+00  1.06D+00  6.91D-01
 E= -2901.20011138088     Delta-E=       -0.000000004586 Rises=F Damp=F
 DIIS: error= 6.53D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20011138088     IErMin= 4 ErrMin= 6.53D-07
 ErrMax= 6.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-10 BMatP= 2.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-01 0.127D+00 0.167D+00 0.719D+00
 Coeff:     -0.133D-01 0.127D+00 0.167D+00 0.719D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.16D-08 MaxDP=3.86D-06 DE=-4.59D-09 OVMax= 2.89D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.42D-08    CP:  1.00D+00  1.06D+00  7.26D-01  1.04D+00
 E= -2901.20011138098     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 6.18D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20011138098     IErMin= 5 ErrMin= 6.18D-07
 ErrMax= 6.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 4.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-03-0.267D-01-0.595D-02 0.319D+00 0.714D+00
 Coeff:     -0.488D-03-0.267D-01-0.595D-02 0.319D+00 0.714D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=1.69D-06 DE=-9.73D-11 OVMax= 2.51D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.55D-08    CP:  1.00D+00  1.06D+00  7.42D-01  1.11D+00  1.04D+00
 E= -2901.20011138106     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 5.62D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20011138106     IErMin= 6 ErrMin= 5.62D-07
 ErrMax= 5.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 1.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-02-0.259D-01-0.212D-01 0.575D-01 0.299D+00 0.689D+00
 Coeff:      0.124D-02-0.259D-01-0.212D-01 0.575D-01 0.299D+00 0.689D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.22D-09 MaxDP=8.11D-07 DE=-7.64D-11 OVMax= 2.22D-06

 Error on total polarization charges =  0.01187
 SCF Done:  E(UBHandHLYP) =  -2901.20011138     A.U. after    6 cycles
            NFock=  6  Conv=0.92D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896919583816D+03 PE=-1.072139652999D+04 EE= 2.990058210368D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 21:08:22 2021, MaxMem=   805306368 cpu:      1684.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 Leave Link  701 at Thu Mar  4 21:08:30 2021, MaxMem=   805306368 cpu:        33.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 21:08:30 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 21:10:48 2021, MaxMem=   805306368 cpu:       549.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.12216595D+00-6.24939488D+00 2.41687612D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000084814    0.000019769    0.000053065
      2        6           0.000124993   -0.000244885   -0.000089876
      3        1           0.000031231   -0.000019103    0.000061359
      4        1           0.000104147   -0.000117403   -0.000089904
      5        1          -0.000006195   -0.000049324    0.000059727
      6        1          -0.000003237   -0.000077361   -0.000115808
      7        6          -0.000003999    0.000012353    0.000002834
      8        6           0.000073037    0.000163073   -0.000111845
      9        1          -0.000000559    0.000014517   -0.000017308
     10        1          -0.000006259   -0.000011035   -0.000011886
     11        1          -0.000034018    0.000022064   -0.000010267
     12        6           0.000054383   -0.000039258    0.000263587
     13        7          -0.000085412    0.000087949   -0.000001653
     14        1           0.000014472   -0.000053235   -0.000001142
     15        8          -0.000069054    0.000027273   -0.000048432
     16        1           0.000002102    0.000060560   -0.000004382
     17        8           0.000171455    0.000000970   -0.000121294
     18       29          -0.000058458    0.000188268    0.000011536
     19       17          -0.000026077   -0.000097900    0.000018156
     20        8           0.000017457    0.000079725    0.000180229
     21        8          -0.000058739   -0.000142432   -0.000036799
     22        1          -0.000058542   -0.000029509   -0.000046175
     23        1          -0.000011454   -0.000044814   -0.000009031
     24        1           0.000016241   -0.000030980    0.000003026
     25        1           0.000247483   -0.000200860    0.000020632
     26        1          -0.000065435   -0.000042076    0.000037776
     27        1           0.000132444   -0.000080471   -0.000119238
     28        7          -0.000025449   -0.000156242    0.000173163
     29        6          -0.000414955   -0.000178787   -0.000423172
     30        8           0.000008479    0.000295276   -0.000027220
     31        8           0.000284390    0.000631940    0.000437023
     32        1          -0.000272041   -0.000094268    0.000057199
     33        1           0.000004151    0.000047053   -0.000021907
     34        1           0.000169980    0.000003562   -0.000123115
     35        1          -0.000171749    0.000055590    0.000051140
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000631940 RMS     0.000137643
 Leave Link  716 at Thu Mar  4 21:10:48 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000980323 RMS     0.000163074
 Search for a local minimum.
 Step number  26 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16307D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   26
 ITU=  0 -1  0 -1  0  0 -1  0  0  0  0  0  0  0  0  1  0  0  1 -1
 ITU=  1  1  0 -1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00002   0.00022   0.00252   0.00384   0.00461
     Eigenvalues ---    0.00523   0.00530   0.00559   0.00842   0.01024
     Eigenvalues ---    0.01235   0.01418   0.01617   0.01833   0.02260
     Eigenvalues ---    0.02361   0.02553   0.02804   0.03119   0.03452
     Eigenvalues ---    0.03931   0.04099   0.04666   0.04881   0.05027
     Eigenvalues ---    0.05438   0.05489   0.05599   0.05678   0.05779
     Eigenvalues ---    0.05945   0.05994   0.06279   0.06780   0.08068
     Eigenvalues ---    0.08989   0.09915   0.10417   0.11425   0.11763
     Eigenvalues ---    0.12349   0.12761   0.13117   0.13442   0.13470
     Eigenvalues ---    0.14673   0.15698   0.15931   0.15950   0.15956
     Eigenvalues ---    0.15993   0.16018   0.16059   0.16113   0.16172
     Eigenvalues ---    0.16306   0.16973   0.17218   0.17689   0.18196
     Eigenvalues ---    0.18948   0.20111   0.22012   0.24384   0.24556
     Eigenvalues ---    0.25433   0.27103   0.29685   0.30101   0.30625
     Eigenvalues ---    0.32364   0.33463   0.34620   0.35239   0.35397
     Eigenvalues ---    0.35402   0.35441   0.35553   0.35573   0.35645
     Eigenvalues ---    0.36062   0.36946   0.44958   0.45656   0.45803
     Eigenvalues ---    0.46176   0.47461   0.54484   0.56122   0.56229
     Eigenvalues ---    0.56363   0.56469   0.60487   0.62874   0.64447
     Eigenvalues ---    0.78928   1.03937   1.04786   3.45320
 RFO step:  Lambda=-2.64032510D-04 EMin= 2.40729307D-05
 Quartic linear search produced a step of -0.54539.
 Maximum step size (   0.050) exceeded in Quadratic search.
    -- Step size scaled by   0.174
 Iteration  1 RMS(Cart)=  0.02738163 RMS(Int)=  0.00030448
 Iteration  2 RMS(Cart)=  0.00040097 RMS(Int)=  0.00002295
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00002295
 ITry= 1 IFail=0 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87251  -0.00014   0.00003   0.00069   0.00072   2.87323
    R2        2.04679   0.00000  -0.00005  -0.00070  -0.00075   2.04604
    R3        2.04608   0.00009   0.00000   0.00092   0.00092   2.04700
    R4        2.04818  -0.00002  -0.00001  -0.00008  -0.00009   2.04809
    R5        2.05003   0.00007  -0.00004   0.00002  -0.00002   2.05001
    R6        2.81550   0.00008   0.00016   0.00323   0.00339   2.81889
    R7        2.86328  -0.00021   0.00002  -0.00334  -0.00332   2.85996
    R8        2.87808  -0.00001  -0.00002  -0.00075  -0.00077   2.87731
    R9        2.05032   0.00001   0.00000   0.00008   0.00008   2.05041
   R10        2.05019  -0.00001   0.00000  -0.00025  -0.00024   2.04995
   R11        2.04707   0.00002   0.00000   0.00010   0.00010   2.04717
   R12        2.87110   0.00010  -0.00001  -0.00041  -0.00042   2.87068
   R13        2.77897   0.00022   0.00004  -0.00136  -0.00132   2.77765
   R14        2.05367  -0.00001   0.00000   0.00055   0.00055   2.05422
   R15        2.47942  -0.00007   0.00001   0.00013   0.00014   2.47956
   R16        2.27280  -0.00004   0.00000   0.00003   0.00003   2.27283
   R17        3.85309   0.00010   0.00011  -0.00516  -0.00505   3.84804
   R18        1.91034   0.00000   0.00000   0.00023   0.00023   1.91056
   R19        1.90648  -0.00003   0.00000   0.00002   0.00002   1.90651
   R20        1.80643   0.00004   0.00000  -0.00010  -0.00011   1.80633
   R21        4.27286   0.00011  -0.00002   0.00299   0.00297   4.27583
   R22        3.93156   0.00008   0.00017  -0.00060  -0.00043   3.93113
   R23        3.93664   0.00009   0.00018  -0.00383  -0.00365   3.93299
   R24        1.80710   0.00006   0.00001   0.00028   0.00029   1.80739
   R25        1.80663  -0.00019  -0.00005   0.00030   0.00025   1.80688
   R26        1.80586   0.00002   0.00002   0.00060   0.00062   1.80648
   R27        1.81376   0.00002  -0.00004  -0.00108  -0.00113   1.81263
   R28        3.79880   0.00032  -0.00042   0.02497   0.02455   3.82335
   R29        1.91810  -0.00001   0.00002  -0.00012  -0.00010   1.91800
   R30        1.91904   0.00006   0.00005  -0.00119  -0.00113   1.91791
   R31        1.91937  -0.00012  -0.00002   0.00051   0.00049   1.91986
   R32        2.26198   0.00001   0.00000   0.00173   0.00173   2.26371
   R33        2.48551  -0.00050  -0.00006  -0.00306  -0.00313   2.48239
   R34        1.80969   0.00021   0.00005   0.00074   0.00079   1.81048
    A1        1.91248  -0.00002   0.00003  -0.00084  -0.00082   1.91166
    A2        1.92675  -0.00015  -0.00004  -0.00907  -0.00911   1.91763
    A3        1.94696  -0.00004   0.00004   0.00265   0.00270   1.94966
    A4        1.87163   0.00012   0.00002   0.00482   0.00483   1.87646
    A5        1.90784   0.00002   0.00002  -0.00048  -0.00046   1.90738
    A6        1.89652   0.00009  -0.00007   0.00308   0.00302   1.89954
    A7        1.92773   0.00001  -0.00016  -0.00036  -0.00052   1.92721
    A8        1.93000  -0.00006   0.00004   0.00342   0.00348   1.93348
    A9        1.99336  -0.00011   0.00012  -0.01130  -0.01119   1.98217
   A10        1.85585   0.00005  -0.00003  -0.00141  -0.00146   1.85439
   A11        1.88373   0.00002  -0.00021   0.00518   0.00496   1.88869
   A12        1.86698   0.00011   0.00024   0.00527   0.00551   1.87249
   A13        1.94378   0.00001  -0.00001  -0.00062  -0.00062   1.94315
   A14        1.95541  -0.00003  -0.00001   0.00030   0.00029   1.95570
   A15        1.90486   0.00000   0.00001  -0.00015  -0.00014   1.90472
   A16        1.89693   0.00000   0.00003   0.00062   0.00065   1.89758
   A17        1.89725   0.00000   0.00000  -0.00012  -0.00012   1.89712
   A18        1.86309   0.00002  -0.00002  -0.00001  -0.00004   1.86306
   A19        1.99084  -0.00019  -0.00001   0.00395   0.00394   1.99479
   A20        1.96510  -0.00014   0.00000   0.00257   0.00258   1.96768
   A21        1.91017   0.00010   0.00004  -0.00171  -0.00167   1.90850
   A22        1.88104   0.00036  -0.00006  -0.00342  -0.00348   1.87756
   A23        1.83550  -0.00006  -0.00004  -0.00078  -0.00082   1.83468
   A24        1.87336  -0.00006   0.00007  -0.00112  -0.00105   1.87230
   A25        2.06572  -0.00019  -0.00004   0.00170   0.00156   2.06728
   A26        2.13013   0.00027  -0.00001  -0.00226  -0.00237   2.12776
   A27        2.08679  -0.00008   0.00004   0.00138   0.00132   2.08811
   A28        1.99356   0.00050  -0.00001  -0.00541  -0.00542   1.98815
   A29        1.91435  -0.00010  -0.00005   0.00217   0.00211   1.91646
   A30        1.90710  -0.00015   0.00006   0.00387   0.00393   1.91104
   A31        1.83096  -0.00014   0.00000  -0.00091  -0.00090   1.83005
   A32        1.96141  -0.00021   0.00000   0.00142   0.00143   1.96284
   A33        1.84922   0.00007  -0.00001  -0.00103  -0.00104   1.84819
   A34        1.97552  -0.00001   0.00004   0.00020   0.00024   1.97576
   A35        1.54619   0.00010  -0.00007   0.00710   0.00704   1.55323
   A36        1.51786  -0.00001   0.00002   0.00169   0.00172   1.51958
   A37        1.59042  -0.00005   0.00002  -0.00371  -0.00365   1.58677
   A38        1.63730  -0.00005   0.00003  -0.00257  -0.00253   1.63477
   A39        1.94115   0.00000   0.00039  -0.00098  -0.00059   1.94056
   A40        2.08586  -0.00005   0.00050  -0.00498  -0.00450   2.08135
   A41        1.86239   0.00002  -0.00008   0.00460   0.00449   1.86689
   A42        1.98794  -0.00008   0.00006   0.00700   0.00706   1.99500
   A43        1.97748   0.00066   0.00023  -0.00031  -0.00006   1.97741
   A44        1.86409  -0.00032  -0.00005  -0.00302  -0.00303   1.86105
   A45        2.59068   0.00098  -0.00015   0.00197   0.00182   2.59250
   A46        1.93333   0.00001  -0.00004  -0.00157  -0.00162   1.93171
   A47        1.95429  -0.00020   0.00002  -0.00294  -0.00292   1.95136
   A48        1.94768   0.00016   0.00012   0.00384   0.00396   1.95164
   A49        1.87774   0.00010   0.00000   0.00036   0.00035   1.87809
   A50        1.88265  -0.00006  -0.00011   0.00013   0.00001   1.88266
   A51        1.86452   0.00001   0.00001   0.00024   0.00025   1.86477
   A52        2.12899   0.00010   0.00012   0.00461   0.00472   2.13372
   A53        2.05170  -0.00028  -0.00025  -0.00600  -0.00624   2.04546
   A54        2.10239   0.00018   0.00013   0.00136   0.00149   2.10388
   A55        1.99480   0.00065   0.00183  -0.00345  -0.00161   1.99319
   A56        2.26279  -0.00022  -0.00025   0.00217   0.00192   2.26471
   A57        2.01284  -0.00048  -0.00111   0.00127   0.00016   2.01300
   A58        3.15516  -0.00006   0.00005  -0.00088  -0.00081   3.15435
   A59        3.22772  -0.00010   0.00006  -0.00627  -0.00618   3.22154
   A60        3.06181   0.00003   0.00022  -0.00234  -0.00213   3.05968
   A61        3.03784   0.00010  -0.00034  -0.02831  -0.02865   3.00920
    D1        1.04015   0.00003  -0.00011   0.00945   0.00933   1.04948
    D2       -1.00933   0.00001   0.00000   0.00931   0.00932  -1.00001
    D3       -3.11609  -0.00001  -0.00042   0.00785   0.00744  -3.10865
    D4       -1.01739  -0.00001  -0.00012   0.00950   0.00937  -1.00802
    D5       -3.06687  -0.00003   0.00000   0.00936   0.00935  -3.05752
    D6        1.10956  -0.00006  -0.00043   0.00790   0.00747   1.11703
    D7       -3.12792   0.00001  -0.00004   0.01001   0.00997  -3.11795
    D8        1.10579  -0.00001   0.00008   0.00987   0.00995   1.11574
    D9       -1.00097  -0.00004  -0.00034   0.00840   0.00807  -0.99290
   D10        1.14400  -0.00004  -0.00039  -0.02743  -0.02782   1.11618
   D11       -0.95212  -0.00003  -0.00038  -0.02483  -0.02521  -0.97733
   D12       -3.04127  -0.00001  -0.00049  -0.02576  -0.02625  -3.06753
   D13       -0.94918  -0.00005  -0.00020  -0.02804  -0.02824  -0.97742
   D14       -3.04531  -0.00004  -0.00019  -0.02543  -0.02563  -3.07093
   D15        1.14873  -0.00002  -0.00030  -0.02637  -0.02667   1.12206
   D16       -2.95874  -0.00014  -0.00006  -0.03576  -0.03582  -2.99456
   D17        1.22832  -0.00013  -0.00005  -0.03316  -0.03320   1.19512
   D18       -0.86083  -0.00011  -0.00016  -0.03410  -0.03425  -0.89508
   D19        2.10848  -0.00004  -0.00041  -0.02681  -0.02722   2.08126
   D20       -1.04838  -0.00003  -0.00022  -0.02904  -0.02926  -1.07764
   D21       -2.02377  -0.00009  -0.00069  -0.03110  -0.03180  -2.05557
   D22        1.10256  -0.00008  -0.00050  -0.03333  -0.03384   1.06872
   D23       -0.03298   0.00003  -0.00071  -0.02766  -0.02836  -0.06134
   D24        3.09335   0.00003  -0.00052  -0.02989  -0.03040   3.06295
   D25        1.01399   0.00011  -0.00003   0.00051   0.00048   1.01448
   D26       -1.13676  -0.00011   0.00006  -0.00008  -0.00002  -1.13678
   D27        3.06452  -0.00001  -0.00006   0.00084   0.00078   3.06530
   D28       -1.11486   0.00012  -0.00006  -0.00006  -0.00012  -1.11498
   D29        3.01757  -0.00010   0.00003  -0.00065  -0.00062   3.01695
   D30        0.93566   0.00000  -0.00009   0.00027   0.00019   0.93585
   D31        3.10876   0.00012  -0.00003  -0.00013  -0.00016   3.10860
   D32        0.95800  -0.00011   0.00006  -0.00071  -0.00066   0.95734
   D33       -1.12391  -0.00001  -0.00006   0.00020   0.00015  -1.12376
   D34        0.75230  -0.00002   0.00017   0.00041   0.00059   0.75289
   D35       -2.42505   0.00007   0.00016   0.02705   0.02720  -2.39785
   D36        2.94801  -0.00006   0.00012   0.00395   0.00407   2.95208
   D37       -0.22934   0.00003   0.00011   0.03058   0.03068  -0.19866
   D38       -1.34072   0.00000   0.00015   0.00079   0.00095  -1.33977
   D39        1.76511   0.00010   0.00014   0.02743   0.02757   1.79268
   D40        2.76586   0.00004  -0.00016   0.02037   0.02021   2.78607
   D41        0.71647  -0.00004  -0.00012   0.02346   0.02334   0.73982
   D42       -1.30357   0.00002  -0.00012   0.02128   0.02116  -1.28241
   D43        0.55500   0.00012  -0.00010   0.01601   0.01592   0.57092
   D44       -1.49438   0.00004  -0.00006   0.01910   0.01905  -1.47533
   D45        2.76877   0.00010  -0.00006   0.01693   0.01687   2.78563
   D46       -1.41413   0.00004  -0.00006   0.01906   0.01900  -1.39513
   D47        2.81967  -0.00003  -0.00002   0.02215   0.02213   2.84180
   D48        0.79963   0.00002  -0.00002   0.01998   0.01995   0.81958
   D49       -0.04065   0.00004  -0.00017   0.01206   0.01192  -0.02874
   D50        3.13579  -0.00006  -0.00016  -0.01382  -0.01400   3.12179
   D51        1.10641  -0.00006   0.00039   0.01726   0.01764   1.12405
   D52       -2.14548   0.00005   0.00006  -0.01063  -0.01057  -2.15604
   D53       -3.08009   0.00000   0.00032   0.01625   0.01657  -3.06352
   D54       -0.04880   0.00011  -0.00001  -0.01164  -0.01164  -0.06043
   D55       -1.07894  -0.00009   0.00031   0.01520   0.01550  -1.06343
   D56        1.95236   0.00002  -0.00001  -0.01269  -0.01270   1.93966
   D57       -2.89811  -0.00006   0.00031  -0.01228  -0.01206  -2.91017
   D58        1.20273  -0.00004  -0.00039  -0.01362  -0.01405   1.18868
   D59        0.16283  -0.00002   0.00052  -0.01465  -0.01417   0.14866
   D60       -2.01952   0.00000  -0.00017  -0.01599  -0.01616  -2.03568
   D61       -0.49991  -0.00005  -0.00034  -0.01100  -0.01121  -0.51112
   D62        1.64708   0.00000  -0.00017  -0.01784  -0.01798   1.62909
   D63       -2.67202  -0.00003  -0.00093  -0.00064  -0.00150  -2.67352
   D64       -0.52503   0.00002  -0.00076  -0.00747  -0.00827  -0.53330
   D65        2.40789   0.00000  -0.00060   0.00014  -0.00055   2.40734
   D66       -1.73980   0.00003  -0.00043   0.00135   0.00090  -1.73890
   D67       -0.65392  -0.00004  -0.00082   0.00248   0.00158  -0.65234
   D68        1.48157  -0.00001  -0.00066   0.00369   0.00303   1.48461
   D69        0.19117  -0.00010  -0.00003   0.00119   0.00114   0.19231
   D70        2.39410   0.00001   0.00018   0.00771   0.00791   2.40201
   D71       -0.09265  -0.00021   0.00233   0.00716   0.00949  -0.08316
   D72       -3.05307   0.00022  -0.00098   0.00721   0.00622  -3.04684
   D73       -3.00231   0.00041  -0.00249  -0.00377  -0.00625  -3.00856
   D74       -0.01482   0.00006   0.00037  -0.00362  -0.00325  -0.01807
   D75        0.12427   0.00042  -0.00230  -0.00593  -0.00823   0.11604
   D76        3.11175   0.00006   0.00056  -0.00578  -0.00522   3.10653
         Item               Value     Threshold  Converged?
 Maximum Force            0.000980     0.000450     NO 
 RMS     Force            0.000163     0.000300     YES
 Maximum Displacement     0.115007     0.001800     NO 
 RMS     Displacement     0.027348     0.001200     NO 
 Predicted change in Energy=-3.359261D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 21:10:48 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.829812    1.523357   -0.477880
      2          6           0       -4.101186    0.368102    0.190143
      3          1           0       -5.810309    1.638405   -0.033285
      4          1           0       -4.972115    1.309689   -1.530246
      5          1           0       -4.281366    2.453076   -0.380634
      6          1           0       -4.655753   -0.555118    0.059942
      7          6           0        3.091736    2.893195   -0.457153
      8          6           0        2.504565    1.669186    0.232309
      9          1           0        3.239453    2.716160   -1.517401
     10          1           0        4.037792    3.192824   -0.019020
     11          1           0        2.413024    3.728782   -0.335846
     12          6           0        3.345137    0.411294    0.095171
     13          7           0        1.148130    1.349763   -0.235203
     14          1           0        2.442362    1.853436    1.301821
     15          8           0        4.644769    0.508346    0.247554
     16          1           0        4.938910    1.402843    0.411986
     17          8           0        2.851981   -0.660647   -0.137849
     18         29           0        0.580489   -0.571525    0.129388
     19         17           0        0.131459   -2.751410    0.537008
     20          8           0        0.691089   -0.178404    2.169173
     21          8           0        0.235562   -0.744793   -1.915753
     22          1           0        0.534983   -1.568778   -2.296851
     23          1           0        1.100245    1.447880   -1.240318
     24          1           0        0.495856    2.022105    0.139406
     25          1           0       -0.689031   -0.652220   -2.153725
     26          1           0        0.664459   -0.987183    2.679000
     27          1           0        0.059935    0.421387    2.564313
     28          7           0       -3.996883    0.588344    1.661794
     29          6           0       -2.697293    0.154450   -0.333204
     30          8           0       -1.732608    0.237229    0.372140
     31          8           0       -2.570390   -0.149544   -1.604851
     32          1           0       -3.391731   -0.225169   -2.092259
     33          1           0       -4.917676    0.600120    2.088587
     34          1           0       -3.546130    1.471135    1.879853
     35          1           0       -3.452537   -0.139979    2.114982
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520449   0.000000
     3  H    1.082716   2.141189   0.000000
     4  H    1.083226   2.145890   1.746859   0.000000
     5  H    1.083803   2.169186   1.766920   1.762406   0.000000
     6  H    2.153974   1.084818   2.480571   2.471090   3.063250
     7  C    8.039142   7.650700   9.000031   8.287624   7.386622
     8  C    7.370124   6.732796   8.319171   7.690031   6.858501
     9  H    8.222921   7.893926   9.233761   8.331157   7.610793
    10  H    9.035047   8.617759   9.970030   9.327830   8.359807
    11  H    7.572500   7.348862   8.490255   7.862499   6.815005
    12  C    8.270119   7.447054   9.238208   8.522076   7.909413
    13  N    5.985384   5.357229   6.967349   6.255889   5.542371
    14  H    7.494051   6.801475   8.362734   7.955547   6.956920
    15  O    9.556369   8.747268  10.519722   9.812603   9.157100
    16  H    9.809909   9.101826  10.761015  10.099968   9.313684
    17  O    7.993462   7.036507   8.962803   8.187641   7.787095
    18  Cu   5.833409   4.775423   6.764063   6.093009   5.748562
    19  Cl   6.627054   5.269436   7.409475   6.841969   6.884894
    20  O    6.354780   5.213553   7.100689   6.926182   6.176691
    21  O    5.733236   4.947799   6.765787   5.611543   5.743309
    22  H    6.453757   5.606310   7.461400   6.261101   6.560824
    23  H    5.979347   5.501548   7.017762   6.080848   5.541770
    24  H    5.384472   4.885806   6.320187   5.761422   4.824731
    25  H    4.968668   4.263517   5.997559   4.752117   5.068687
    26  H    6.815843   5.544600   7.494853   7.400294   6.757065
    27  H    5.863352   4.791080   6.533636   6.547978   5.625599
    28  N    2.479157   1.491691   2.695261   3.414752   2.780228
    29  C    2.538203   1.513425   3.461639   2.818209   2.791992
    30  O    3.459673   2.379162   4.330740   3.906872   3.460176
    31  O    3.028803   2.415222   4.020405   2.811264   3.346607
    32  H    2.780582   2.462652   3.682635   2.273601   3.300622
    33  H    2.728889   2.079562   2.525306   3.688144   3.152045
    34  H    2.685045   2.092818   2.968936   3.699766   2.571883
    35  H    3.374389   2.093775   3.651956   4.206939   3.693100
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.495989   0.000000
     8  C    7.499826   1.522605   0.000000
     9  H    8.690428   1.085029   2.167418   0.000000
    10  H    9.467366   1.084786   2.176103   1.763434   0.000000
    11  H    8.275026   1.083314   2.138484   1.761948   1.739971
    12  C    8.059121   2.555212   1.519098   2.814954   2.868749
    13  N    6.115614   2.491796   1.469869   2.807971   3.434203
    14  H    7.597804   2.144009   1.087048   3.054121   2.466572
    15  O    9.363005   2.931899   2.434801   3.156647   2.765123
    16  H    9.798729   2.527568   2.455454   2.887124   2.049832
    17  O    7.511080   3.576204   2.384500   3.668260   4.033548
    18  Cu   5.236727   4.319107   2.955241   4.537718   5.113247
    19  Cl   5.288543   6.450827   5.026544   6.616234   7.134601
    20  O    5.760164   4.700576   3.233222   5.335118   5.230084
    21  O    5.278665   4.849763   3.948397   4.600026   5.793045
    22  H    5.790140   5.461747   4.556349   5.126636   6.334906
    23  H    6.231708   2.582309   2.046881   2.502303   3.628440
    24  H    5.760856   2.802369   2.041591   3.279337   3.733764
    25  H    4.543636   5.453671   4.613149   5.213817   6.456329
    26  H    5.945654   5.548375   4.053219   6.160774   6.010919
    27  H    5.427996   4.942763   3.601592   5.660010   5.493434
    28  N    2.075462   7.749245   6.743922   8.185319   8.611879
    29  C    2.119815   6.405384   5.447344   6.573403   7.395390
    30  O    3.044677   5.569217   4.474784   5.868293   6.495080
    31  O    2.699030   6.529560   5.695446   6.478749   7.573266
    32  H    2.517655   7.377880   6.615021   7.276983   8.436753
    33  H    2.349166   8.711467   7.725175   9.166217   9.558479
    34  H    2.940924   7.179493   6.274117   7.689965   8.005361
    35  H    2.417283   7.657906   6.504198   8.132310   8.471515
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.472799   0.000000
    13  N    2.696259   2.411786   0.000000
    14  H    2.489926   2.085852   2.071513   0.000000
    15  O    3.961344   1.312129   3.628708   2.787713   0.000000
    16  H    3.514162   1.903589   3.845995   2.688418   0.955867
    17  O    4.415764   1.202730   2.637107   2.925928   2.174666
    18  Cu   4.697582   2.934346   2.036294   3.274387   4.206954
    19  Cl   6.925338   4.530524   4.295295   5.208630   5.574923
    20  O    4.950382   3.419532   2.885344   2.819154   4.449250
    21  O    5.220184   3.879408   2.836229   4.687594   5.068665
    22  H    5.952875   4.188009   3.625496   5.319782   5.261063
    23  H    2.782799   2.810264   1.011026   2.903140   3.957289
    24  H    2.610392   3.273388   1.008879   2.273443   4.417764
    25  H    5.667505   4.739526   3.326233   5.293839   5.963428
    26  H    5.864052   3.977178   3.766675   3.623077   4.898102
    27  H    4.988668   4.109662   3.143779   3.052968   5.137669
    28  N    7.412141   7.509388   5.536201   6.572208   8.756976
    29  C    6.236280   6.063038   4.028108   5.654725   7.373493
    30  O    5.466119   5.088271   3.147261   4.572396   6.384353
    31  O    6.440979   6.180460   4.236892   6.130935   7.478152
    32  H    7.239745   7.111634   5.151642   7.062367   8.402268
    33  H    8.331000   8.501967   6.538805   7.507327   9.738489
    34  H    6.746689   7.197077   5.150172   6.028459   8.407270
    35  H    7.441685   7.112799   5.376694   6.275729   8.335105
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985898   0.000000
    18  Cu   4.793102   2.288894   0.000000
    19  Cl   6.354922   3.496850   2.262671   0.000000
    20  O    4.861278   3.197556   2.080265   3.097985   0.000000
    21  O    5.670290   3.164438   2.081249   3.170708   4.149087
    22  H    5.963463   3.294612   2.623589   3.097129   4.680052
    23  H    4.179411   2.954641   2.494843   4.661703   3.799584
    24  H    4.494275   3.581250   2.595030   4.803886   3.000051
    25  H    6.517658   4.074627   2.613579   3.509964   4.562530
    26  H    5.396527   3.581413   2.584637   2.825724   0.956430
    27  H    5.422192   4.033361   2.680618   3.765863   0.956159
    28  N    9.059460   7.190663   4.964463   5.427920   4.777282
    29  C    7.773376   5.612217   3.388935   4.147666   4.225378
    30  O    6.772694   4.699438   2.462403   3.526172   3.045716
    31  O    7.928879   5.640517   3.621283   4.319405   4.988120
    32  H    8.849929   6.556928   4.564451   5.070287   5.901815
    33  H   10.030335   8.180105   5.953237   6.255711   5.663112
    34  H    8.611341   7.039278   4.926010   5.758279   4.556173
    35  H    8.700395   6.715153   4.515984   4.706868   4.144159
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955950   0.000000
    23  H    2.451878   3.245922   0.000000
    24  H    3.456466   4.339507   1.612035   0.000000
    25  H    0.959204   1.535830   2.906242   3.716776   0.000000
    26  H    4.621089   5.011399   4.634706   3.941292   5.029848
    27  H    4.632690   5.274215   4.075678   2.938111   4.896270
    28  N    5.699973   6.392328   5.928050   4.955607   5.199910
    29  C    3.451773   4.156084   4.113041   3.729302   2.828096
    30  O    3.173722   3.940450   3.477176   2.864612   2.874050
    31  O    2.885195   3.483739   4.019728   4.142507   2.023230
    32  H    3.668572   4.155266   4.868547   5.014370   2.736922
    33  H    6.663287   7.325823   6.929334   5.926860   6.119395
    34  H    5.798116   6.583419   5.596857   4.435130   5.379721
    35  H    5.496790   6.116049   5.874279   4.916026   5.110891
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.537100   0.000000
    28  N    5.024451   4.159349   0.000000
    29  C    4.655972   4.008636   2.420168   0.000000
    30  O    3.544957   2.837736   2.629341   1.197906   0.000000
    31  O    5.432981   4.962510   3.640100   1.313623   2.181735
    32  H    6.308587   5.832298   3.888563   1.928894   3.006620
    33  H    5.833383   5.003485   1.014963   3.315689   3.636281
    34  H    4.940752   3.817612   1.014913   2.711421   2.661688
    35  H    4.240935   3.585315   1.015946   2.578894   2.477486
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.958064   0.000000
    33  H    4.439959   4.526487   0.000000
    34  H    3.965076   4.321916   1.638100   0.000000
    35  H    3.823013   4.208542   1.641668   1.630868   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.16D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.785109   -1.696448   -0.331596
      2          6           0        4.090451   -0.441530    0.172781
      3          1           0        5.761569   -1.779482    0.128736
      4          1           0        4.934173   -1.629665   -1.402436
      5          1           0        4.209494   -2.588458   -0.113393
      6          1           0        4.672009    0.439457   -0.077185
      7          6           0       -3.173326   -2.820169   -0.163136
      8          6           0       -2.550745   -1.532556    0.359140
      9          1           0       -3.315230   -2.782291   -1.238178
     10          1           0       -4.128012   -3.030863    0.306909
     11          1           0       -2.519557   -3.651415    0.071779
     12          6           0       -3.353869   -0.280385    0.051374
     13          7           0       -1.185260   -1.318122   -0.140844
     14          1           0       -2.494535   -1.573854    1.443948
     15          8           0       -4.655872   -0.318337    0.209589
     16          1           0       -4.976289   -1.173870    0.490795
     17          8           0       -2.829266    0.735960   -0.320639
     18         29           0       -0.561517    0.617332   -0.033805
     19         17           0       -0.048747    2.818154    0.080786
     20          8           0       -0.684677    0.503911    2.039711
     21          8           0       -0.210599    0.505434   -2.082202
     22          1           0       -0.485450    1.279411   -2.571340
     23          1           0       -1.139770   -1.551124   -1.123603
     24          1           0       -0.553243   -1.953016    0.323162
     25          1           0        0.710992    0.355009   -2.301558
     26          1           0       -0.634520    1.372486    2.436977
     27          1           0       -0.071646   -0.055755    2.514272
     28          7           0        3.978962   -0.459858    1.660187
     29          6           0        2.693719   -0.259034   -0.380654
     30          8           0        1.726657   -0.218642    0.325135
     31          8           0        2.576465   -0.124268   -1.682074
     32          1           0        3.399924   -0.138432   -2.171565
     33          1           0        4.898792   -0.441237    2.088809
     34          1           0        3.502318   -1.292068    1.992279
     35          1           0        3.456052    0.338053    2.009540
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5971582      0.2198227      0.1952664
 Leave Link  202 at Thu Mar  4 21:10:48 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.4536745664 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2634
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     154
 GePol: Fraction of low-weight points (<1% of avg)   =       5.85%
 GePol: Cavity surface area                          =    348.870 Ang**2
 GePol: Cavity volume                                =    366.057 Ang**3
 Leave Link  301 at Thu Mar  4 21:10:48 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.83D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 21:10:49 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 21:10:49 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991   -0.003937   -0.001395   -0.000801 Ang=  -0.49 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77597347678    
 Leave Link  401 at Thu Mar  4 21:11:00 2021, MaxMem=   805306368 cpu:        43.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20813868.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for    623.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.04D-15 for   1812    247.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2631.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.04D-11 for   2206   2180.
 E= -2901.19715400463    
 DIIS: error= 1.37D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19715400463     IErMin= 1 ErrMin= 1.37D-03
 ErrMax= 1.37D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-03 BMatP= 7.65D-03
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.434 Goal=   None    Shift=    0.000
 Gap=     0.432 Goal=   None    Shift=    0.000
 GapD=    0.432 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.50D-04 MaxDP=5.95D-02              OVMax= 1.05D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.17D-04    CP:  1.01D+00
 E= -2901.19984333172     Delta-E=       -0.002689327092 Rises=F Damp=F
 DIIS: error= 2.94D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19984333172     IErMin= 2 ErrMin= 2.94D-04
 ErrMax= 2.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-04 BMatP= 7.65D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
 Coeff-Com: -0.125D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.125D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.05D-05 MaxDP=5.42D-03 DE=-2.69D-03 OVMax= 3.26D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.87D-05    CP:  1.01D+00  1.07D+00
 E= -2901.19994393903     Delta-E=       -0.000100607316 Rises=F Damp=F
 DIIS: error= 1.70D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19994393903     IErMin= 3 ErrMin= 1.70D-04
 ErrMax= 1.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 2.62D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03
 Coeff-Com: -0.737D-01 0.511D+00 0.563D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.735D-01 0.510D+00 0.564D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.95D-05 MaxDP=3.83D-03 DE=-1.01D-04 OVMax= 1.15D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.45D-05    CP:  1.01D+00  1.07D+00  8.46D-01
 E= -2901.19996471577     Delta-E=       -0.000020776733 Rises=F Damp=F
 DIIS: error= 9.76D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19996471577     IErMin= 4 ErrMin= 9.76D-05
 ErrMax= 9.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-06 BMatP= 1.20D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-02-0.275D-01 0.188D+00 0.842D+00
 Coeff:     -0.214D-02-0.275D-01 0.188D+00 0.842D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.94D-06 MaxDP=1.10D-03 DE=-2.08D-05 OVMax= 7.07D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.77D-06    CP:  1.01D+00  1.07D+00  9.01D-01  9.64D-01
 E= -2901.19996793132     Delta-E=       -0.000003215549 Rises=F Damp=F
 DIIS: error= 8.98D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19996793132     IErMin= 5 ErrMin= 8.98D-05
 ErrMax= 8.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 9.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.446D-02-0.523D-01 0.434D-01 0.381D+00 0.623D+00
 Coeff:      0.446D-02-0.523D-01 0.434D-01 0.381D+00 0.623D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.26D-06 MaxDP=3.55D-04 DE=-3.22D-06 OVMax= 4.62D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  1.01D+00  1.07D+00  9.06D-01  1.02D+00  9.42D-01
 E= -2901.19996892825     Delta-E=       -0.000000996936 Rises=F Damp=F
 DIIS: error= 8.21D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19996892825     IErMin= 6 ErrMin= 8.21D-05
 ErrMax= 8.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-07 BMatP= 2.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-02-0.116D-01-0.330D-01-0.886D-01 0.182D+00 0.949D+00
 Coeff:      0.209D-02-0.116D-01-0.330D-01-0.886D-01 0.182D+00 0.949D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=1.74D-04 DE=-9.97D-07 OVMax= 6.84D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.33D-06    CP:  1.01D+00  1.07D+00  9.18D-01  1.02D+00  1.09D+00
                    CP:  1.40D+00
 E= -2901.19996994193     Delta-E=       -0.000001013675 Rises=F Damp=F
 DIIS: error= 7.34D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19996994193     IErMin= 7 ErrMin= 7.34D-05
 ErrMax= 7.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-07 BMatP= 6.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.310D-02 0.322D-01-0.659D-02-0.149D+00-0.392D+00-0.406D+00
 Coeff-Com:  0.192D+01
 Coeff:     -0.310D-02 0.322D-01-0.659D-02-0.149D+00-0.392D+00-0.406D+00
 Coeff:      0.192D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.93D-06 MaxDP=2.66D-04 DE=-1.01D-06 OVMax= 1.34D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.42D-06    CP:  1.01D+00  1.07D+00  9.20D-01  1.03D+00  1.35D+00
                    CP:  2.18D+00  2.20D+00
 E= -2901.19997150997     Delta-E=       -0.000001568042 Rises=F Damp=F
 DIIS: error= 5.44D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19997150997     IErMin= 8 ErrMin= 5.44D-05
 ErrMax= 5.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 4.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-02 0.169D-01 0.212D-01 0.230D-01-0.222D+00-0.784D+00
 Coeff-Com:  0.423D+00 0.152D+01
 Coeff:     -0.233D-02 0.169D-01 0.212D-01 0.230D-01-0.222D+00-0.784D+00
 Coeff:      0.423D+00 0.152D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.43D-06 MaxDP=3.15D-04 DE=-1.57D-06 OVMax= 1.58D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  1.01D+00  1.07D+00  9.23D-01  1.04D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  2.30D+00
 E= -2901.19997276864     Delta-E=       -0.000001258677 Rises=F Damp=F
 DIIS: error= 3.16D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19997276864     IErMin= 9 ErrMin= 3.16D-05
 ErrMax= 3.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 2.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.823D-03-0.149D-01 0.230D-01 0.152D+00 0.161D+00-0.332D+00
 Coeff-Com: -0.136D+01 0.135D+01 0.102D+01
 Coeff:      0.823D-03-0.149D-01 0.230D-01 0.152D+00 0.161D+00-0.332D+00
 Coeff:     -0.136D+01 0.135D+01 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.63D-06 MaxDP=3.29D-04 DE=-1.26D-06 OVMax= 1.66D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.03D-06    CP:  1.01D+00  1.07D+00  9.29D-01  1.03D+00  1.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00
 E= -2901.19997338931     Delta-E=       -0.000000620666 Rises=F Damp=F
 DIIS: error= 8.03D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19997338931     IErMin=10 ErrMin= 8.03D-06
 ErrMax= 8.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 1.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.979D-03-0.121D-01 0.716D-02 0.746D-01 0.137D+00 0.100D-01
 Coeff-Com: -0.833D+00 0.367D+00 0.554D+00 0.694D+00
 Coeff:      0.979D-03-0.121D-01 0.716D-02 0.746D-01 0.137D+00 0.100D-01
 Coeff:     -0.833D+00 0.367D+00 0.554D+00 0.694D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.70D-07 MaxDP=8.25D-05 DE=-6.21D-07 OVMax= 4.16D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.97D-07    CP:  1.01D+00  1.07D+00  9.31D-01  1.04D+00  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
 E= -2901.19997343316     Delta-E=       -0.000000043848 Rises=F Damp=F
 DIIS: error= 4.83D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19997343316     IErMin=11 ErrMin= 4.83D-06
 ErrMax= 4.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 3.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-03-0.122D-02-0.101D-02-0.663D-03 0.120D-01 0.454D-01
 Coeff-Com: -0.261D-01-0.915D-01 0.863D-02 0.165D+00 0.889D+00
 Coeff:      0.149D-03-0.122D-02-0.101D-02-0.663D-03 0.120D-01 0.454D-01
 Coeff:     -0.261D-01-0.915D-01 0.863D-02 0.165D+00 0.889D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.11D-07 MaxDP=1.66D-05 DE=-4.38D-08 OVMax= 5.01D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.22D-07    CP:  1.01D+00  1.07D+00  9.30D-01  1.04D+00  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  1.24D+00
 E= -2901.19997343830     Delta-E=       -0.000000005139 Rises=F Damp=F
 DIIS: error= 4.31D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19997343830     IErMin=12 ErrMin= 4.31D-06
 ErrMax= 4.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 3.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-03 0.207D-02-0.146D-02-0.141D-01-0.240D-01 0.651D-02
 Coeff-Com:  0.156D+00-0.919D-01-0.101D+00-0.107D+00 0.209D+00 0.966D+00
 Coeff:     -0.156D-03 0.207D-02-0.146D-02-0.141D-01-0.240D-01 0.651D-02
 Coeff:      0.156D+00-0.919D-01-0.101D+00-0.107D+00 0.209D+00 0.966D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=1.18D-05 DE=-5.14D-09 OVMax= 3.11D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.11D-08    CP:  1.01D+00  1.07D+00  9.30D-01  1.04D+00  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.32D+00  1.48D+00
 E= -2901.19997344189     Delta-E=       -0.000000003593 Rises=F Damp=F
 DIIS: error= 3.88D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19997344189     IErMin=13 ErrMin= 3.88D-06
 ErrMax= 3.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 2.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03 0.965D-03 0.318D-03-0.168D-02-0.961D-02-0.238D-01
 Coeff-Com:  0.335D-01 0.383D-01-0.154D-01-0.104D+00-0.468D+00 0.107D+00
 Coeff-Com:  0.144D+01
 Coeff:     -0.105D-03 0.965D-03 0.318D-03-0.168D-02-0.961D-02-0.238D-01
 Coeff:      0.335D-01 0.383D-01-0.154D-01-0.104D+00-0.468D+00 0.107D+00
 Coeff:      0.144D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.47D-07 MaxDP=1.25D-05 DE=-3.59D-09 OVMax= 4.76D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.46D-08    CP:  1.01D+00  1.07D+00  9.30D-01  1.04D+00  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.40D+00  2.13D+00  1.97D+00
 E= -2901.19997344673     Delta-E=       -0.000000004837 Rises=F Damp=F
 DIIS: error= 3.15D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19997344673     IErMin=14 ErrMin= 3.15D-06
 ErrMax= 3.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-03-0.250D-02 0.181D-02 0.169D-01 0.289D-01-0.895D-02
 Coeff-Com: -0.196D+00 0.123D+00 0.126D+00 0.130D+00-0.331D+00-0.131D+01
 Coeff-Com:  0.174D+00 0.225D+01
 Coeff:      0.182D-03-0.250D-02 0.181D-02 0.169D-01 0.289D-01-0.895D-02
 Coeff:     -0.196D+00 0.123D+00 0.126D+00 0.130D+00-0.331D+00-0.131D+01
 Coeff:      0.174D+00 0.225D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.09D-07 MaxDP=2.76D-05 DE=-4.84D-09 OVMax= 1.04D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.47D-07    CP:  1.01D+00  1.07D+00  9.30D-01  1.03D+00  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  2.76D+00
 E= -2901.19997345386     Delta-E=       -0.000000007138 Rises=F Damp=F
 DIIS: error= 1.53D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19997345386     IErMin=15 ErrMin= 1.53D-06
 ErrMax= 1.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-10 BMatP= 1.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03-0.124D-02 0.464D-03 0.593D-02 0.139D-01 0.111D-01
 Coeff-Com: -0.812D-01 0.190D-01 0.500D-01 0.945D-01 0.124D+00-0.509D+00
 Coeff-Com: -0.683D+00 0.789D+00 0.117D+01
 Coeff:      0.106D-03-0.124D-02 0.464D-03 0.593D-02 0.139D-01 0.111D-01
 Coeff:     -0.812D-01 0.190D-01 0.500D-01 0.945D-01 0.124D+00-0.509D+00
 Coeff:     -0.683D+00 0.789D+00 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.91D-07 MaxDP=1.72D-05 DE=-7.14D-09 OVMax= 6.40D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  1.01D+00  1.07D+00  9.30D-01  1.03D+00  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.56D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
 E= -2901.19997345578     Delta-E=       -0.000000001914 Rises=F Damp=F
 DIIS: error= 5.23D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19997345578     IErMin=16 ErrMin= 5.23D-07
 ErrMax= 5.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 3.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-04 0.283D-03-0.438D-03-0.336D-02-0.359D-02 0.105D-01
 Coeff-Com:  0.317D-01-0.392D-01-0.217D-01 0.212D-02 0.213D+00 0.247D+00
 Coeff-Com: -0.482D+00-0.468D+00 0.678D+00 0.835D+00
 Coeff:     -0.106D-04 0.283D-03-0.438D-03-0.336D-02-0.359D-02 0.105D-01
 Coeff:      0.317D-01-0.392D-01-0.217D-01 0.212D-02 0.213D+00 0.247D+00
 Coeff:     -0.482D+00-0.468D+00 0.678D+00 0.835D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.98D-08 MaxDP=7.96D-06 DE=-1.91D-09 OVMax= 2.93D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.26D-08    CP:  1.01D+00  1.07D+00  9.30D-01  1.03D+00  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.59D+00  3.00D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  1.44D+00
 E= -2901.19997345612     Delta-E=       -0.000000000346 Rises=F Damp=F
 DIIS: error= 2.12D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19997345612     IErMin=17 ErrMin= 2.12D-07
 ErrMax= 2.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 1.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-04 0.233D-03-0.214D-03-0.181D-02-0.274D-02 0.221D-02
 Coeff-Com:  0.197D-01-0.149D-01-0.131D-01-0.102D-01 0.557D-01 0.145D+00
 Coeff-Com: -0.750D-01-0.254D+00 0.767D-01 0.273D+00 0.799D+00
 Coeff:     -0.153D-04 0.233D-03-0.214D-03-0.181D-02-0.274D-02 0.221D-02
 Coeff:      0.197D-01-0.149D-01-0.131D-01-0.102D-01 0.557D-01 0.145D+00
 Coeff:     -0.750D-01-0.254D+00 0.767D-01 0.273D+00 0.799D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.53D-08 MaxDP=1.47D-06 DE=-3.46D-10 OVMax= 4.14D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.53D-09    CP:  1.01D+00  1.07D+00  9.30D-01  1.03D+00  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.59D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
                    CP:  1.52D+00  1.16D+00
 E= -2901.19997345621     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19997345621     IErMin=18 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-12 BMatP= 1.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-05-0.982D-06 0.248D-04 0.192D-03 0.207D-04-0.142D-02
 Coeff-Com: -0.117D-02 0.384D-02 0.574D-03-0.253D-02-0.254D-01-0.761D-02
 Coeff-Com:  0.716D-01 0.198D-01-0.111D+00-0.875D-01 0.238D+00 0.903D+00
 Coeff:     -0.123D-05-0.982D-06 0.248D-04 0.192D-03 0.207D-04-0.142D-02
 Coeff:     -0.117D-02 0.384D-02 0.574D-03-0.253D-02-0.254D-01-0.761D-02
 Coeff:      0.716D-01 0.198D-01-0.111D+00-0.875D-01 0.238D+00 0.903D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.71D-09 MaxDP=7.53D-07 DE=-8.28D-11 OVMax= 1.40D-06

 Error on total polarization charges =  0.01185
 SCF Done:  E(UBHandHLYP) =  -2901.19997346     A.U. after   18 cycles
            NFock= 18  Conv=0.67D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918032681D+03 PE=-1.071986811306D+04 EE= 2.989296432361D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 21:31:59 2021, MaxMem=   805306368 cpu:      5036.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 Leave Link  701 at Thu Mar  4 21:32:08 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 21:32:08 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 21:34:25 2021, MaxMem=   805306368 cpu:       548.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.20687165D+00-6.22660749D+00 2.37919943D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000222239   -0.000712330    0.000270970
      2        6          -0.000142900    0.000092705    0.001217177
      3        1          -0.000275524    0.000163611   -0.000415237
      4        1          -0.000411511    0.000626497    0.000343094
      5        1           0.000058636   -0.000197129    0.000012872
      6        1           0.000325746    0.000105708   -0.000191278
      7        6           0.000199755   -0.000221242   -0.000498212
      8        6          -0.000252025    0.000034551    0.002239178
      9        1           0.000068340    0.000093089    0.000033785
     10        1           0.000080811   -0.000124834   -0.000006497
     11        1          -0.000061697   -0.000078401   -0.000000962
     12        6           0.000971644    0.001209443   -0.003962036
     13        7          -0.000525859    0.000203327   -0.000184910
     14        1          -0.000225139    0.000229511   -0.000040767
     15        8          -0.000538836   -0.000288168    0.000661521
     16        1          -0.000034040    0.000153779    0.000163947
     17        8           0.000286950   -0.000742510    0.001988539
     18       29          -0.000954790   -0.000469768    0.000037042
     19       17           0.000163923    0.000099279    0.000087383
     20        8           0.000627332    0.000137517   -0.000365637
     21        8           0.000068858   -0.000433552   -0.000631595
     22        1           0.000128747    0.000243801    0.000329057
     23        1           0.000179039   -0.000058995    0.000003129
     24        1           0.000270823    0.000170006    0.000283679
     25        1          -0.000383549    0.000054245   -0.000049879
     26        1          -0.000285610    0.000290791    0.000072251
     27        1           0.000286606   -0.000484310   -0.000037249
     28        7           0.000404310   -0.000019025   -0.001109368
     29        6           0.000690560   -0.001404310    0.001975379
     30        8          -0.001519030    0.000558399   -0.000917284
     31        8           0.000910780    0.000434014   -0.001431813
     32        1           0.000228333   -0.000054037    0.000183565
     33        1          -0.000146808   -0.000167707    0.000094875
     34        1           0.000415674    0.000492837    0.000138313
     35        1          -0.000387309    0.000063207   -0.000293032
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003962036 RMS     0.000698454
 Leave Link  716 at Thu Mar  4 21:34:25 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001726812 RMS     0.000485805
 Search for a local minimum.
 Step number  27 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .48580D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   26
                                                     27
 DE=  1.38D-04 DEPred=-3.36D-05 R=-4.11D+00
 Trust test=-4.11D+00 RLast= 1.60D-01 DXMaxT set to 5.00D-02
 ITU= -1  0 -1  0 -1  0  0 -1  0  0  0  0  0  0  0  0  1  0  0  1
 ITU= -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00000   0.00116   0.00256   0.00376   0.00446
     Eigenvalues ---    0.00468   0.00561   0.00645   0.00738   0.01045
     Eigenvalues ---    0.01237   0.01395   0.01633   0.01848   0.02307
     Eigenvalues ---    0.02421   0.02706   0.02878   0.03433   0.03612
     Eigenvalues ---    0.03959   0.04039   0.04721   0.04807   0.05119
     Eigenvalues ---    0.05447   0.05522   0.05583   0.05622   0.05766
     Eigenvalues ---    0.05790   0.06013   0.06256   0.06572   0.07802
     Eigenvalues ---    0.08439   0.09470   0.09897   0.11643   0.11760
     Eigenvalues ---    0.12345   0.12539   0.12890   0.13525   0.13784
     Eigenvalues ---    0.15118   0.15444   0.15799   0.15847   0.15980
     Eigenvalues ---    0.15990   0.16005   0.16039   0.16100   0.16191
     Eigenvalues ---    0.16474   0.16741   0.17207   0.17762   0.18211
     Eigenvalues ---    0.18543   0.19544   0.20005   0.23955   0.24381
     Eigenvalues ---    0.24598   0.26199   0.27731   0.29961   0.30364
     Eigenvalues ---    0.30960   0.33808   0.34482   0.35183   0.35399
     Eigenvalues ---    0.35406   0.35467   0.35548   0.35590   0.35706
     Eigenvalues ---    0.35895   0.37065   0.44758   0.45518   0.45803
     Eigenvalues ---    0.46210   0.46938   0.54621   0.56202   0.56240
     Eigenvalues ---    0.56387   0.56572   0.58483   0.64315   0.64845
     Eigenvalues ---    0.96309   1.02854   1.07199   1.60031
 Eigenvalue     1 is   2.87D-06 Eigenvector:
                          D71       D63       D10       D12       D11
   1                   -0.24756   0.24356   0.21063   0.21044   0.20742
                          D13       D15       D14       D16       D18
   1                    0.19873   0.19854   0.19552   0.19271   0.19252
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26
 RFO step:  Lambda=-9.37805203D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC= -1.38D-04 SmlDif=  1.00D-05
 RMS Error=  0.1891123530D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.07847    0.92153
 Iteration  1 RMS(Cart)=  0.28185067 RMS(Int)=  0.02095591
 Iteration  2 RMS(Cart)=  0.05097625 RMS(Int)=  0.00119424
 Iteration  3 RMS(Cart)=  0.00148385 RMS(Int)=  0.00101183
 Iteration  4 RMS(Cart)=  0.00000141 RMS(Int)=  0.00101183
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00101183
 ITry= 1 IFail=0 DXMaxC= 9.15D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87323   0.00028  -0.00066  -0.01052  -0.01118   2.86205
    R2        2.04604   0.00010   0.00069   0.00286   0.00355   2.04959
    R3        2.04700  -0.00041  -0.00085   0.00239   0.00154   2.04854
    R4        2.04809  -0.00012   0.00008   0.00077   0.00085   2.04894
    R5        2.05001  -0.00025   0.00002   0.00224   0.00226   2.05227
    R6        2.81889  -0.00107  -0.00312  -0.00824  -0.01136   2.80753
    R7        2.85996   0.00046   0.00306  -0.00975  -0.00669   2.85327
    R8        2.87731   0.00001   0.00071   0.00267   0.00338   2.88069
    R9        2.05041  -0.00004  -0.00008   0.00031   0.00023   2.05064
   R10        2.04995   0.00004   0.00023   0.00052   0.00074   2.05069
   R11        2.04717  -0.00004  -0.00009   0.00036   0.00027   2.04743
   R12        2.87068   0.00028   0.00039   0.00844   0.00883   2.87951
   R13        2.77765   0.00071   0.00122  -0.00201  -0.00079   2.77686
   R14        2.05422   0.00001  -0.00051  -0.00035  -0.00086   2.05336
   R15        2.47956  -0.00048  -0.00013  -0.00189  -0.00202   2.47754
   R16        2.27283   0.00018  -0.00003   0.00055   0.00052   2.27335
   R17        3.84804   0.00036   0.00465  -0.01588  -0.01123   3.83681
   R18        1.91056  -0.00002  -0.00021   0.00007  -0.00014   1.91042
   R19        1.90651   0.00004  -0.00002  -0.00139  -0.00141   1.90509
   R20        1.80633   0.00014   0.00010   0.00061   0.00071   1.80703
   R21        4.27583  -0.00011  -0.00273  -0.01401  -0.01674   4.25909
   R22        3.93113  -0.00031   0.00040   0.00377   0.00415   3.93529
   R23        3.93299   0.00052   0.00336   0.03154   0.03491   3.96790
   R24        1.80739  -0.00019  -0.00026   0.00012  -0.00014   1.80725
   R25        1.80688  -0.00051  -0.00023  -0.00546  -0.00569   1.80119
   R26        1.80648  -0.00030  -0.00057  -0.00110  -0.00167   1.80481
   R27        1.81263   0.00052   0.00104  -0.00081   0.00023   1.81287
   R28        3.82335   0.00009  -0.02262  -0.08105  -0.10367   3.71968
   R29        1.91800   0.00017   0.00009  -0.00217  -0.00208   1.91592
   R30        1.91791   0.00066   0.00104  -0.00228  -0.00123   1.91667
   R31        1.91986  -0.00040  -0.00046  -0.00438  -0.00484   1.91502
   R32        2.26371  -0.00173  -0.00160  -0.00507  -0.00667   2.25705
   R33        2.48239   0.00116   0.00288  -0.00137   0.00151   2.48390
   R34        1.81048  -0.00028  -0.00073   0.00548   0.00476   1.81523
    A1        1.91166   0.00054   0.00076   0.00614   0.00691   1.91857
    A2        1.91763   0.00098   0.00840  -0.01255  -0.00419   1.91344
    A3        1.94966  -0.00047  -0.00249  -0.01376  -0.01628   1.93338
    A4        1.87646  -0.00071  -0.00445   0.00922   0.00478   1.88124
    A5        1.90738  -0.00007   0.00042   0.00460   0.00505   1.91243
    A6        1.89954  -0.00028  -0.00278   0.00731   0.00443   1.90398
    A7        1.92721  -0.00016   0.00048   0.00138   0.00183   1.92904
    A8        1.93348  -0.00050  -0.00321  -0.01002  -0.01314   1.92034
    A9        1.98217   0.00102   0.01031   0.01517   0.02542   2.00759
   A10        1.85439   0.00050   0.00135   0.00377   0.00508   1.85947
   A11        1.88869  -0.00025  -0.00457  -0.00405  -0.00869   1.87999
   A12        1.87249  -0.00064  -0.00508  -0.00704  -0.01203   1.86046
   A13        1.94315   0.00017   0.00058  -0.00098  -0.00040   1.94275
   A14        1.95570  -0.00017  -0.00027  -0.00154  -0.00181   1.95389
   A15        1.90472  -0.00010   0.00013   0.00143   0.00157   1.90629
   A16        1.89758  -0.00005  -0.00060  -0.00074  -0.00134   1.89624
   A17        1.89712   0.00000   0.00011  -0.00061  -0.00050   1.89662
   A18        1.86306   0.00015   0.00003   0.00259   0.00263   1.86568
   A19        1.99479  -0.00090  -0.00364  -0.00256  -0.00619   1.98859
   A20        1.96768  -0.00060  -0.00237  -0.00187  -0.00424   1.96344
   A21        1.90850   0.00040   0.00154   0.00559   0.00713   1.91563
   A22        1.87756   0.00132   0.00321   0.00549   0.00870   1.88625
   A23        1.83468  -0.00007   0.00075  -0.00208  -0.00131   1.83338
   A24        1.87230  -0.00008   0.00097  -0.00484  -0.00386   1.86844
   A25        2.06728  -0.00054  -0.00144  -0.00136  -0.00278   2.06450
   A26        2.12776   0.00095   0.00218   0.01153   0.01372   2.14148
   A27        2.08811  -0.00042  -0.00122  -0.00979  -0.01099   2.07712
   A28        1.98815   0.00142   0.00499   0.01264   0.01761   2.00576
   A29        1.91646  -0.00023  -0.00194   0.00111  -0.00072   1.91574
   A30        1.91104  -0.00091  -0.00363  -0.00065  -0.00437   1.90667
   A31        1.83005  -0.00067   0.00083  -0.02808  -0.02719   1.80286
   A32        1.96284  -0.00002  -0.00131   0.00513   0.00374   1.96658
   A33        1.84819   0.00034   0.00096   0.00856   0.00952   1.85771
   A34        1.97576  -0.00011  -0.00022  -0.00468  -0.00490   1.97086
   A35        1.55323  -0.00032  -0.00649  -0.00696  -0.01332   1.53991
   A36        1.51958   0.00015  -0.00158  -0.04636  -0.04758   1.47200
   A37        1.58677  -0.00003   0.00337   0.02544   0.02774   1.61450
   A38        1.63477   0.00016   0.00233   0.03459   0.03622   1.67099
   A39        1.94056   0.00013   0.00054   0.05592   0.05088   1.99144
   A40        2.08135   0.00010   0.00415   0.08242   0.08103   2.16238
   A41        1.86689  -0.00030  -0.00414   0.00557  -0.00604   1.86085
   A42        1.99500  -0.00062  -0.00651   0.03816   0.03024   2.02523
   A43        1.97741   0.00146   0.00006   0.03804   0.03624   2.01365
   A44        1.86105  -0.00044   0.00280   0.00981   0.00990   1.87095
   A45        2.59250   0.00172  -0.00168  -0.05112  -0.05280   2.53970
   A46        1.93171   0.00003   0.00149  -0.00007   0.00138   1.93309
   A47        1.95136   0.00009   0.00270  -0.02601  -0.02327   1.92810
   A48        1.95164  -0.00028  -0.00365   0.02133   0.01770   1.96933
   A49        1.87809   0.00007  -0.00032   0.01281   0.01248   1.89057
   A50        1.88266  -0.00001  -0.00001  -0.00480  -0.00488   1.87778
   A51        1.86477   0.00011  -0.00023  -0.00296  -0.00310   1.86167
   A52        2.13372  -0.00088  -0.00435   0.00938   0.00491   2.13863
   A53        2.04546   0.00108   0.00575   0.00169   0.00733   2.05279
   A54        2.10388  -0.00019  -0.00137  -0.01152  -0.01300   2.09088
   A55        1.99319   0.00085   0.00149   0.03568   0.03645   2.02964
   A56        2.26471  -0.00045  -0.00177  -0.02414  -0.02659   2.23813
   A57        2.01300  -0.00045  -0.00015  -0.02172  -0.02260   1.99040
   A58        3.15435   0.00031   0.00075  -0.01178  -0.01136   3.14299
   A59        3.22154   0.00013   0.00570   0.06003   0.06396   3.28549
   A60        3.05968  -0.00013   0.00197  -0.05125  -0.04915   3.01053
   A61        3.00920   0.00069   0.02640   0.00518   0.03231   3.04150
    D1        1.04948  -0.00001  -0.00860  -0.13393  -0.14256   0.90692
    D2       -1.00001  -0.00022  -0.00859  -0.13327  -0.14188  -1.14189
    D3       -3.10865   0.00026  -0.00686  -0.12743  -0.13422   3.04031
    D4       -1.00802  -0.00005  -0.00863  -0.14138  -0.15002  -1.15804
    D5       -3.05752  -0.00025  -0.00862  -0.14071  -0.14934   3.07633
    D6        1.11703   0.00023  -0.00689  -0.13488  -0.14168   0.97535
    D7       -3.11795  -0.00004  -0.00918  -0.13299  -0.14224   3.02299
    D8        1.11574  -0.00025  -0.00917  -0.13233  -0.14156   0.97418
    D9       -0.99290   0.00023  -0.00744  -0.12649  -0.13390  -1.12680
   D10        1.11618  -0.00016   0.02564  -0.23629  -0.21070   0.90548
   D11       -0.97733  -0.00033   0.02323  -0.23514  -0.21197  -1.18931
   D12       -3.06753  -0.00034   0.02419  -0.22812  -0.20392   3.01174
   D13       -0.97742   0.00001   0.02603  -0.23468  -0.20867  -1.18610
   D14       -3.07093  -0.00016   0.02362  -0.23353  -0.20995   3.00230
   D15        1.12206  -0.00017   0.02458  -0.22650  -0.20189   0.92016
   D16       -2.99456   0.00036   0.03301  -0.22853  -0.19549   3.09313
   D17        1.19512   0.00019   0.03060  -0.22738  -0.19677   0.99835
   D18       -0.89508   0.00018   0.03156  -0.22036  -0.18871  -1.08379
   D19        2.08126  -0.00039   0.02508  -0.20857  -0.18344   1.89782
   D20       -1.07764  -0.00008   0.02697  -0.23850  -0.21161  -1.28924
   D21       -2.05557  -0.00010   0.02931  -0.19952  -0.17020  -2.22577
   D22        1.06872   0.00022   0.03119  -0.22946  -0.19837   0.87035
   D23       -0.06134   0.00004   0.02613  -0.20066  -0.17441  -0.23575
   D24        3.06295   0.00035   0.02802  -0.23059  -0.20258   2.86037
   D25        1.01448   0.00030  -0.00045   0.00361   0.00317   1.01765
   D26       -1.13678  -0.00029   0.00002  -0.00026  -0.00024  -1.13702
   D27        3.06530  -0.00008  -0.00072   0.00324   0.00251   3.06782
   D28       -1.11498   0.00035   0.00011   0.00637   0.00648  -1.10850
   D29        3.01695  -0.00023   0.00057   0.00250   0.00307   3.02001
   D30        0.93585  -0.00002  -0.00017   0.00599   0.00582   0.94167
   D31        3.10860   0.00033   0.00014   0.00317   0.00332   3.11192
   D32        0.95734  -0.00025   0.00061  -0.00070  -0.00009   0.95725
   D33       -1.12376  -0.00004  -0.00013   0.00279   0.00266  -1.12110
   D34        0.75289   0.00056  -0.00054  -0.02900  -0.02958   0.72331
   D35       -2.39785  -0.00093  -0.02507   0.01888  -0.00614  -2.40398
   D36        2.95208   0.00016  -0.00375  -0.02898  -0.03278   2.91930
   D37       -0.19866  -0.00133  -0.02827   0.01890  -0.00933  -0.20800
   D38       -1.33977   0.00062  -0.00088  -0.03305  -0.03398  -1.37374
   D39        1.79268  -0.00087  -0.02540   0.01483  -0.01053   1.78215
   D40        2.78607  -0.00058  -0.01863  -0.07037  -0.08900   2.69706
   D41        0.73982  -0.00049  -0.02151  -0.04365  -0.06517   0.67465
   D42       -1.28241  -0.00025  -0.01950  -0.05423  -0.07373  -1.35613
   D43        0.57092   0.00000  -0.01467  -0.06989  -0.08456   0.48636
   D44       -1.47533   0.00010  -0.01755  -0.04317  -0.06073  -1.53606
   D45        2.78563   0.00034  -0.01554  -0.05375  -0.06929   2.71635
   D46       -1.39513  -0.00050  -0.01751  -0.06779  -0.08530  -1.48043
   D47        2.84180  -0.00040  -0.02039  -0.04107  -0.06146   2.78034
   D48        0.81958  -0.00016  -0.01839  -0.05165  -0.07002   0.74956
   D49       -0.02874  -0.00060  -0.01098   0.02106   0.00992  -0.01881
   D50        3.12179   0.00085   0.01290  -0.02582  -0.01277   3.10902
   D51        1.12405  -0.00057  -0.01625   0.04345   0.02838   1.15244
   D52       -2.15604   0.00009   0.00974   0.04020   0.04891  -2.10713
   D53       -3.06352  -0.00049  -0.01527   0.03324   0.01903  -3.04449
   D54       -0.06043   0.00017   0.01073   0.02999   0.03956  -0.02087
   D55       -1.06343  -0.00048  -0.01429   0.02967   0.01646  -1.04697
   D56        1.93966   0.00018   0.01170   0.02642   0.03699   1.97664
   D57       -2.91017  -0.00002   0.01111   0.03458   0.04612  -2.86405
   D58        1.18868   0.00020   0.01295  -0.09859  -0.08541   1.10327
   D59        0.14866  -0.00019   0.01306  -0.01436  -0.00101   0.14766
   D60       -2.03568   0.00003   0.01489  -0.14753  -0.13253  -2.16820
   D61       -0.51112  -0.00024   0.01033  -0.11016  -0.09959  -0.61071
   D62        1.62909   0.00013   0.01657  -0.01063   0.00919   1.63828
   D63       -2.67352  -0.00026   0.00138  -0.24963  -0.25222  -2.92574
   D64       -0.53330   0.00011   0.00762  -0.15010  -0.14344  -0.67674
   D65        2.40734  -0.00012   0.00051  -0.13367  -0.13222   2.27512
   D66       -1.73890  -0.00004  -0.00083  -0.05917  -0.05997  -1.79888
   D67       -0.65234   0.00001  -0.00146  -0.08242  -0.08307  -0.73540
   D68        1.48461   0.00010  -0.00279  -0.00792  -0.01082   1.47378
   D69        0.19231   0.00001  -0.00105  -0.22668  -0.22723  -0.03492
   D70        2.40201  -0.00011  -0.00729  -0.14369  -0.15148   2.25053
   D71       -0.08316  -0.00017  -0.00875   0.22031   0.21184   0.12868
   D72       -3.04684   0.00018  -0.00573   0.29460   0.28860  -2.75824
   D73       -3.00856   0.00025   0.00576   0.11630   0.12205  -2.88651
   D74       -0.01807  -0.00007   0.00300   0.05190   0.05474   0.03667
   D75        0.11604   0.00055   0.00758   0.08713   0.09487   0.21091
   D76        3.10653   0.00023   0.00481   0.02273   0.02755   3.13408
         Item               Value     Threshold  Converged?
 Maximum Force            0.001727     0.000450     NO 
 RMS     Force            0.000486     0.000300     NO 
 Maximum Displacement     0.915034     0.001800     NO 
 RMS     Displacement     0.297863     0.001200     NO 
 Predicted change in Energy=-3.512116D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 21:34:25 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.045586    1.413206   -0.322130
      2          6           0       -4.175192    0.253141    0.114301
      3          1           0       -6.068711    1.248555   -0.002043
      4          1           0       -5.044180    1.482774   -1.403938
      5          1           0       -4.680487    2.345646    0.093645
      6          1           0       -4.609944   -0.689860   -0.203764
      7          6           0        3.385907    2.720190   -0.640160
      8          6           0        2.652941    1.680426    0.199743
      9          1           0        3.495960    2.390445   -1.668124
     10          1           0        4.369590    2.944318   -0.240474
     11          1           0        2.823908    3.646448   -0.631350
     12          6           0        3.332917    0.317071    0.227505
     13          7           0        1.261895    1.487376   -0.232705
     14          1           0        2.622432    2.001576    1.237342
     15          8           0        4.638648    0.276165    0.338257
     16          1           0        5.036695    1.144843    0.375029
     17          8           0        2.722385   -0.715603    0.137742
     18         29           0        0.472665   -0.330107    0.210236
     19         17           0       -0.129451   -2.450931    0.678454
     20          8           0        0.615028    0.171282    2.226420
     21          8           0        0.209999   -0.490879   -1.866781
     22          1           0        0.526476   -1.297649   -2.268171
     23          1           0        1.209341    1.524049   -1.241622
     24          1           0        0.698472    2.249798    0.110222
     25          1           0       -0.685887   -0.350737   -2.179921
     26          1           0        0.536953   -0.573987    2.820634
     27          1           0        0.139774    0.892404    2.629673
     28          7           0       -4.098161    0.204551    1.597185
     29          6           0       -2.752769    0.296665   -0.390248
     30          8           0       -1.824127    0.525198    0.325252
     31          8           0       -2.547465    0.019814   -1.658675
     32          1           0       -3.350337   -0.156631   -2.155644
     33          1           0       -5.025884    0.219435    2.005875
     34          1           0       -3.580704    1.001541    1.951822
     35          1           0       -3.625985   -0.624194    1.939507
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514533   0.000000
     3  H    1.084597   2.142382   0.000000
     4  H    1.084043   2.138268   1.752094   0.000000
     5  H    1.084255   2.152749   1.771984   1.766232   0.000000
     6  H    2.150972   1.086013   2.434368   2.519785   3.050856
     7  C    8.538116   7.989103   9.589719   8.554585   8.108358
     8  C    7.720821   6.976234   8.734669   7.864892   7.364302
     9  H    8.701994   8.160373   9.775616   8.592302   8.364217
    10  H    9.539209   8.965579  10.577835   9.597335   9.076009
    11  H    8.186080   7.813957   9.231716   8.196657   7.650729
    12  C    8.467758   7.509234   9.450448   8.613723   8.267265
    13  N    6.308551   5.586203   7.338122   6.413922   6.012906
    14  H    7.847078   7.108160   8.811304   8.125421   7.399936
    15  O    9.773094   8.816715  10.756806   9.912029   9.549286
    16  H   10.109918   9.258616  11.112290  10.242215   9.795138
    17  O    8.067508   6.965313   9.008930   8.217613   8.010974
    18  Cu   5.811510   4.685291   6.732521   6.027245   5.807600
    19  Cl   6.332544   4.898805   7.030227   6.630608   6.637852
    20  O    6.330879   5.235833   7.127336   6.850266   6.108933
    21  O    5.799368   4.869102   6.776805   5.631690   5.983812
    22  H    6.494897   5.494252   7.423947   6.285687   6.779693
    23  H    6.323121   5.696221   7.387997   6.255764   6.094919
    24  H    5.820740   5.266807   6.841773   5.988244   5.379839
    25  H    5.056664   4.219404   6.022930   4.791517   5.328828
    26  H    6.707507   5.496607   7.411070   7.295637   6.571332
    27  H    5.989352   5.035344   6.752634   6.594842   5.637222
    28  N    2.458095   1.485678   2.744183   3.396402   2.680303
    29  C    2.551140   1.509884   3.471638   2.772181   2.854570
    30  O    3.403741   2.376135   4.318201   3.778332   3.395064
    31  O    3.157293   2.418135   4.080859   2.904949   3.609696
    32  H    2.949581   2.449683   3.741938   2.474230   3.618009
    33  H    2.616312   2.074335   2.485621   3.636370   2.880398
    34  H    2.736093   2.071233   3.173134   3.692489   2.543415
    35  H    3.358761   2.098267   3.639192   4.198717   3.652277
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.703592   0.000000
     8  C    7.650527   1.524396   0.000000
     9  H    8.794220   1.085151   2.168809   0.000000
    10  H    9.687137   1.085179   2.176717   1.763005   0.000000
    11  H    8.616759   1.083455   2.141305   1.761845   1.742098
    12  C    8.018038   2.555509   1.523770   2.814048   2.862887
    13  N    6.262562   2.489433   1.469451   2.804819   3.432274
    14  H    7.850342   2.150422   1.086591   3.058759   2.474928
    15  O    9.314690   2.915462   2.436015   3.130732   2.743422
    16  H    9.836604   2.497484   2.449461   2.846025   2.015436
    17  O    7.340322   3.584698   2.397837   3.675201   4.031297
    18  Cu   5.112116   4.302844   2.965798   4.479950   5.109895
    19  Cl   4.894333   6.390382   5.003897   6.487600   7.084809
    20  O    5.826464   4.732017   3.246233   5.328407   5.279397
    21  O    5.102654   4.679952   3.866917   4.374818   5.634505
    22  H    5.569021   5.193245   4.413772   4.772832   6.072509
    23  H    6.312101   2.555376   2.045963   2.482171   3.606471
    24  H    6.076138   2.829602   2.037681   3.317866   3.752659
    25  H    4.406634   5.327379   4.575609   5.026317   6.338509
    26  H    5.970842   5.562844   4.053253   6.139424   6.036387
    27  H    5.752542   4.956812   3.583510   5.655012   5.508124
    28  N    2.074923   8.206426   7.050420   8.550500   9.087690
    29  C    2.111186   6.604489   5.611112   6.712935   7.600033
    30  O    3.084963   5.735370   4.625413   5.979634   6.673404
    31  O    2.621874   6.598054   5.766765   6.491762   7.642623
    32  H    2.383439   7.479959   6.705369   7.321001   8.537039
    33  H    2.425351   9.165888   8.022528   9.530655  10.037231
    34  H    2.926896   7.629273   6.510683   8.069216   8.472764
    35  H    2.359258   8.185732   6.911075   8.533765   9.023071
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.475841   0.000000
    13  N    2.694511   2.422919   0.000000
    14  H    2.497640   2.088568   2.067970   0.000000
    15  O    3.948700   1.311058   3.632560   2.801878   0.000000
    16  H    3.488159   1.899955   3.838721   2.703006   0.956240
    17  O    4.430496   1.203006   2.668965   2.932945   2.166996
    18  Cu   4.695700   2.932606   2.030351   3.333645   4.211813
    19  Cl   6.900431   4.455691   4.275081   5.264032   5.503413
    20  O    5.012263   3.376957   2.863186   2.891007   4.445861
    21  O    5.047403   3.845963   2.773118   4.654862   5.006344
    22  H    5.692229   4.088011   3.527085   5.250385   5.116671
    23  H    2.735660   2.850386   1.010951   2.893116   3.976604
    24  H    2.649158   3.269478   1.008132   2.243576   4.412733
    25  H    5.540237   4.732066   3.311218   5.306226   5.923251
    26  H    5.912565   3.916085   3.754682   3.672814   4.869174
    27  H    5.042182   4.037026   3.131509   3.054903   5.086276
    28  N    8.045375   7.557089   5.807266   6.965999   8.827335
    29  C    6.509877   6.116993   4.190482   5.869289   7.427260
    30  O    5.679922   5.162168   3.280341   4.773206   6.467585
    31  O    6.561976   6.182632   4.324160   6.248371   7.462820
    32  H    7.410006   7.111236   5.260527   7.200291   8.380379
    33  H    8.962064   8.546443   6.793753   7.890716   9.807515
    34  H    7.395091   7.158207   5.334694   6.323721   8.407587
    35  H    8.151613   7.227949   5.750531   6.813987   8.466333
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.978858   0.000000
    18  Cu   4.799271   2.283660   0.000000
    19  Cl   6.301645   3.381819   2.253812   0.000000
    20  O    4.891484   3.096788   2.082463   3.134717   0.000000
    21  O    5.567611   3.221908   2.099724   3.230364   4.166149
    22  H    5.770125   3.308959   2.661116   3.231548   4.729371
    23  H    4.172049   3.034466   2.467484   4.612973   3.769682
    24  H    4.484554   3.590345   2.591698   4.806787   2.967403
    25  H    6.443017   4.137753   2.656222   3.590368   4.623929
    26  H    5.402133   3.463247   2.622553   2.925055   0.956354
    27  H    5.396941   3.932593   2.731121   3.880416   0.953151
    28  N    9.264092   7.035375   4.806447   4.862747   4.755122
    29  C    7.872789   5.592921   3.340187   3.946290   4.266699
    30  O    6.888928   4.716516   2.453575   3.442968   3.112744
    31  O    7.932284   5.615984   3.568818   4.172954   5.011813
    32  H    8.856662   6.515368   4.499204   4.865186   5.918964
    33  H   10.235797   8.024954   5.810366   5.733059   5.645427
    34  H    8.761643   6.780000   4.608276   5.045016   4.285896
    35  H    8.978814   6.599736   4.458228   4.141615   4.324498
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955065   0.000000
    23  H    2.334404   3.079300   0.000000
    24  H    3.414448   4.274426   1.617152   0.000000
    25  H    0.959327   1.540862   2.826149   3.731486   0.000000
    26  H    4.699539   5.140013   4.621232   3.917420   5.152739
    27  H    4.704945   5.379103   4.065694   2.915869   5.035802
    28  N    5.571618   6.211670   6.161937   5.422341   5.120398
    29  C    3.402701   4.101449   4.234339   3.997032   2.809637
    30  O    3.158337   3.946385   3.557348   3.063330   2.887688
    31  O    2.812068   3.399457   4.068200   4.317168   1.968369
    32  H    3.587640   4.042805   4.944774   5.226654   2.671622
    33  H    6.551068   7.169220   7.150265   6.362714   6.056530
    34  H    5.583770   6.321673   5.780626   4.822965   5.223018
    35  H    5.405588   5.949877   6.173727   5.505183   5.068396
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.531183   0.000000
    28  N    4.856668   4.415798   0.000000
    29  C    4.678682   4.223936   2.401760   0.000000
    30  O    3.606916   3.049936   2.625234   1.194379   0.000000
    31  O    5.470873   5.135426   3.611012   1.314422   2.171312
    32  H    6.328393   6.015032   3.843620   1.918122   2.991497
    33  H    5.677896   5.246526   1.013864   3.303698   3.628943
    34  H    4.493576   3.783300   1.014259   2.582173   2.440942
    35  H    4.255462   4.117929   1.013387   2.652969   2.678360
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.960580   0.000000
    33  H    4.428469   4.501902   0.000000
    34  H    3.881632   4.273840   1.644127   0.000000
    35  H    3.811150   4.130964   1.635797   1.626412   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.93D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.913729   -1.628987    0.114087
      2          6           0        4.108100   -0.346525    0.121868
      3          1           0        5.944020   -1.419907    0.380804
      4          1           0        4.909682   -2.055605   -0.882472
      5          1           0        4.497350   -2.348941    0.809719
      6          1           0        4.594501    0.412403   -0.483827
      7          6           0       -3.576616   -2.530471    0.086122
      8          6           0       -2.788395   -1.309208    0.545478
      9          1           0       -3.667202   -2.557675   -0.994899
     10          1           0       -4.571593   -2.557235    0.518463
     11          1           0       -3.066519   -3.428306    0.414101
     12          6           0       -3.392245    0.018316    0.103981
     13          7           0       -1.388351   -1.343643    0.100531
     14          1           0       -2.776769   -1.266595    1.631171
     15          8           0       -4.693859    0.161137    0.169368
     16          1           0       -5.139207   -0.623655    0.485853
     17          8           0       -2.725640    0.928807   -0.312991
     18         29           0       -0.500661    0.474162   -0.072440
     19         17           0        0.216886    2.595560   -0.326334
     20          8           0       -0.672651    0.682796    1.992396
     21          8           0       -0.227252   -0.081578   -2.078741
     22          1           0       -0.498353    0.560051   -2.732168
     23          1           0       -1.336788   -1.717745   -0.837237
     24          1           0       -0.868172   -1.975787    0.688867
     25          1           0        0.659895   -0.364238   -2.309785
     26          1           0       -0.554283    1.578622    2.305601
     27          1           0       -0.238298    0.114213    2.622115
     28          7           0        4.032233    0.198312    1.501954
     29          6           0        2.685995   -0.482599   -0.366857
     30          8           0        1.745386   -0.410898    0.365710
     31          8           0        2.497653   -0.634964   -1.658762
     32          1           0        3.309573   -0.676238   -2.170422
     33          1           0        4.957276    0.272918    1.910179
     34          1           0        3.471258   -0.406714    2.091846
     35          1           0        3.606063    1.116977    1.539206
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6657033      0.2125542      0.1946028
 Leave Link  202 at Thu Mar  4 21:34:25 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1937.4284012277 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2644
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     172
 GePol: Fraction of low-weight points (<1% of avg)   =       6.51%
 GePol: Cavity surface area                          =    349.760 Ang**2
 GePol: Cavity volume                                =    365.980 Ang**3
 Leave Link  301 at Thu Mar  4 21:34:25 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.31D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   532   534   534   534   534 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 21:34:26 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 21:34:26 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995657    0.090995   -0.000581    0.019662 Ang=  10.68 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77549485537    
 Leave Link  401 at Thu Mar  4 21:34:37 2021, MaxMem=   805306368 cpu:        43.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20972208.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2639.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.42D-15 for   2007    417.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2639.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.53D-12 for   2214   2186.
 E= -2901.01986323845    
 DIIS: error= 9.14D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.01986323845     IErMin= 1 ErrMin= 9.14D-03
 ErrMax= 9.14D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-01 BMatP= 4.59D-01
 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.14D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.436 Goal=   None    Shift=    0.000
 Gap=     0.434 Goal=   None    Shift=    0.000
 GapD=    0.434 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.83D-03 MaxDP=3.94D-01              OVMax= 8.55D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.83D-03    CP:  1.00D+00
 E= -2901.19088919184     Delta-E=       -0.171025953388 Rises=F Damp=F
 DIIS: error= 1.68D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19088919184     IErMin= 2 ErrMin= 1.68D-03
 ErrMax= 1.68D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-02 BMatP= 4.59D-01
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02
 Coeff-Com: -0.114D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.112D+00 0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.46D-04 MaxDP=4.76D-02 DE=-1.71D-01 OVMax= 1.72D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.80D-04    CP:  1.00D+00  1.06D+00
 E= -2901.19643280064     Delta-E=       -0.005543608801 Rises=F Damp=F
 DIIS: error= 1.11D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19643280064     IErMin= 3 ErrMin= 1.11D-03
 ErrMax= 1.11D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-03 BMatP= 1.28D-02
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02
 Coeff-Com: -0.604D-01 0.460D+00 0.601D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.598D-01 0.455D+00 0.605D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.06D-04 MaxDP=1.57D-02 DE=-5.54D-03 OVMax= 8.86D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.00D-04    CP:  1.00D+00  1.06D+00  9.31D-01
 E= -2901.19723591582     Delta-E=       -0.000803115178 Rises=F Damp=F
 DIIS: error= 6.37D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19723591582     IErMin= 4 ErrMin= 6.37D-04
 ErrMax= 6.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-04 BMatP= 4.63D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.37D-03
 Coeff-Com: -0.193D-02-0.328D-01 0.262D+00 0.773D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.192D-02-0.326D-01 0.260D+00 0.774D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.64D-05 MaxDP=6.13D-03 DE=-8.03D-04 OVMax= 4.16D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.37D-05    CP:  1.00D+00  1.06D+00  1.01D+00  9.53D-01
 E= -2901.19742524719     Delta-E=       -0.000189331375 Rises=F Damp=F
 DIIS: error= 5.82D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19742524719     IErMin= 5 ErrMin= 5.82D-04
 ErrMax= 5.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-05 BMatP= 7.37D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.82D-03
 Coeff-Com:  0.376D-02-0.498D-01 0.631D-01 0.328D+00 0.655D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.374D-02-0.496D-01 0.627D-01 0.326D+00 0.657D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.51D-05 MaxDP=6.60D-03 DE=-1.89D-04 OVMax= 2.98D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.97D-05    CP:  1.00D+00  1.06D+00  1.02D+00  1.01D+00  8.75D-01
 E= -2901.19747000665     Delta-E=       -0.000044759455 Rises=F Damp=F
 DIIS: error= 5.42D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19747000665     IErMin= 6 ErrMin= 5.42D-04
 ErrMax= 5.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 8.75D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03
 Coeff-Com:  0.107D-02-0.478D-02-0.344D-01-0.735D-01 0.122D+00 0.990D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.107D-02-0.476D-02-0.343D-01-0.731D-01 0.121D+00 0.990D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=1.05D-03 DE=-4.48D-05 OVMax= 4.28D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.34D-06    CP:  1.00D+00  1.06D+00  1.03D+00  1.03D+00  9.69D-01
                    CP:  1.22D+00
 E= -2901.19751116674     Delta-E=       -0.000041160096 Rises=F Damp=F
 DIIS: error= 4.87D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19751116674     IErMin= 7 ErrMin= 4.87D-04
 ErrMax= 4.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 2.72D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03
 Coeff-Com: -0.118D-02 0.188D-01-0.331D-01-0.147D+00-0.231D+00 0.226D+00
 Coeff-Com:  0.117D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.118D-02 0.187D-01-0.329D-01-0.146D+00-0.230D+00 0.225D+00
 Coeff:      0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.24D-05 MaxDP=1.45D-03 DE=-4.12D-05 OVMax= 5.65D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.31D-06    CP:  1.00D+00  1.06D+00  1.03D+00  1.03D+00  1.07D+00
                    CP:  1.45D+00  1.95D+00
 E= -2901.19755661753     Delta-E=       -0.000045450790 Rises=F Damp=F
 DIIS: error= 4.14D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19755661753     IErMin= 8 ErrMin= 4.14D-04
 ErrMax= 4.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 1.94D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.14D-03
 Coeff-Com: -0.156D-02 0.125D-01 0.217D-01 0.174D-01-0.203D+00-0.881D+00
 Coeff-Com:  0.397D+00 0.164D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.155D-02 0.125D-01 0.216D-01 0.173D-01-0.203D+00-0.877D+00
 Coeff:      0.395D+00 0.163D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.19D-05 MaxDP=2.61D-03 DE=-4.55D-05 OVMax= 1.05D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.59D-06    CP:  1.00D+00  1.06D+00  1.03D+00  1.06D+00  1.18D+00
                    CP:  1.88D+00  3.00D+00  2.64D+00
 E= -2901.19762001682     Delta-E=       -0.000063399292 Rises=F Damp=F
 DIIS: error= 2.84D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19762001682     IErMin= 9 ErrMin= 2.84D-04
 ErrMax= 2.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 1.41D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03
 Coeff-Com: -0.779D-04-0.792D-02 0.432D-01 0.138D+00 0.635D-01-0.817D+00
 Coeff-Com: -0.831D+00 0.122D+01 0.119D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.777D-04-0.790D-02 0.431D-01 0.138D+00 0.633D-01-0.815D+00
 Coeff:     -0.829D+00 0.122D+01 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.51D-05 MaxDP=3.17D-03 DE=-6.34D-05 OVMax= 1.25D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.46D-05    CP:  1.00D+00  1.06D+00  1.03D+00  1.07D+00  1.28D+00
                    CP:  2.30D+00  3.00D+00  3.00D+00  2.96D+00
 E= -2901.19766371487     Delta-E=       -0.000043698046 Rises=F Damp=F
 DIIS: error= 1.29D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19766371487     IErMin=10 ErrMin= 1.29D-04
 ErrMax= 1.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 8.90D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
 Coeff-Com:  0.900D-03-0.138D-01 0.189D-01 0.919D-01 0.164D+00-0.879D-01
 Coeff-Com: -0.816D+00-0.691D-01 0.816D+00 0.895D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.899D-03-0.138D-01 0.188D-01 0.918D-01 0.164D+00-0.878D-01
 Coeff:     -0.815D+00-0.690D-01 0.815D+00 0.895D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.71D-05 MaxDP=2.14D-03 DE=-4.37D-05 OVMax= 8.56D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  1.00D+00  1.06D+00  1.03D+00  1.08D+00  1.35D+00
                    CP:  2.51D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
 E= -2901.19767542261     Delta-E=       -0.000011707738 Rises=F Damp=F
 DIIS: error= 2.84D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19767542261     IErMin=11 ErrMin= 2.84D-05
 ErrMax= 2.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-07 BMatP= 3.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-03-0.219D-02-0.158D-02 0.248D-02 0.264D-01 0.937D-01
 Coeff-Com: -0.605D-01-0.185D+00-0.117D-01 0.218D+00 0.920D+00
 Coeff:      0.222D-03-0.219D-02-0.158D-02 0.248D-02 0.264D-01 0.937D-01
 Coeff:     -0.605D-01-0.185D+00-0.117D-01 0.218D+00 0.920D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.44D-06 MaxDP=4.19D-04 DE=-1.17D-05 OVMax= 1.52D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  1.00D+00  1.06D+00  1.03D+00  1.08D+00  1.37D+00
                    CP:  2.55D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.21D+00
 E= -2901.19767605853     Delta-E=       -0.000000635923 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19767605853     IErMin=12 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-08 BMatP= 3.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-03 0.247D-02-0.378D-02-0.173D-01-0.305D-01 0.308D-01
 Coeff-Com:  0.140D+00 0.182D-01-0.217D+00-0.112D+00 0.194D+00 0.995D+00
 Coeff:     -0.150D-03 0.247D-02-0.378D-02-0.173D-01-0.305D-01 0.308D-01
 Coeff:      0.140D+00 0.182D-01-0.217D+00-0.112D+00 0.194D+00 0.995D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=1.97D-04 DE=-6.36D-07 OVMax= 5.80D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.68D-07    CP:  1.00D+00  1.06D+00  1.03D+00  1.08D+00  1.38D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.27D+00  1.47D+00
 E= -2901.19767616708     Delta-E=       -0.000000108548 Rises=F Damp=F
 DIIS: error= 8.51D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19767616708     IErMin=13 ErrMin= 8.51D-06
 ErrMax= 8.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 9.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.330D-04 0.398D-03-0.760D-04-0.143D-02-0.517D-02-0.637D-02
 Coeff-Com:  0.104D-01 0.325D-01-0.398D-01-0.168D-01-0.550D-01 0.280D+00
 Coeff-Com:  0.802D+00
 Coeff:     -0.330D-04 0.398D-03-0.760D-04-0.143D-02-0.517D-02-0.637D-02
 Coeff:      0.104D-01 0.325D-01-0.398D-01-0.168D-01-0.550D-01 0.280D+00
 Coeff:      0.802D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.33D-07 MaxDP=4.08D-05 DE=-1.09D-07 OVMax= 8.99D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.14D-07    CP:  1.00D+00  1.06D+00  1.03D+00  1.08D+00  1.38D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.27D+00  1.55D+00  1.05D+00
 E= -2901.19767618392     Delta-E=       -0.000000016839 Rises=F Damp=F
 DIIS: error= 7.77D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19767618392     IErMin=14 ErrMin= 7.77D-06
 ErrMax= 7.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-09 BMatP= 2.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.695D-05-0.165D-03 0.439D-03 0.161D-02 0.177D-02-0.673D-02
 Coeff-Com: -0.118D-01 0.904D-02 0.128D-01 0.527D-02-0.411D-01-0.364D-01
 Coeff-Com:  0.282D+00 0.784D+00
 Coeff:      0.695D-05-0.165D-03 0.439D-03 0.161D-02 0.177D-02-0.673D-02
 Coeff:     -0.118D-01 0.904D-02 0.128D-01 0.527D-02-0.411D-01-0.364D-01
 Coeff:      0.282D+00 0.784D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.08D-07 MaxDP=2.74D-05 DE=-1.68D-08 OVMax= 3.69D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  1.00D+00  1.06D+00  1.03D+00  1.08D+00  1.38D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.28D+00  1.58D+00  1.17D+00  1.16D+00
 E= -2901.19767619566     Delta-E=       -0.000000011740 Rises=F Damp=F
 DIIS: error= 7.24D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19767619566     IErMin=15 ErrMin= 7.24D-06
 ErrMax= 7.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 9.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.789D-05-0.115D-03 0.100D-03 0.602D-03 0.141D-02 0.143D-03
 Coeff-Com: -0.364D-02-0.587D-02 0.130D-01 0.420D-02-0.152D-02-0.115D+00
 Coeff-Com: -0.195D+00 0.284D+00 0.102D+01
 Coeff:      0.789D-05-0.115D-03 0.100D-03 0.602D-03 0.141D-02 0.143D-03
 Coeff:     -0.364D-02-0.587D-02 0.130D-01 0.420D-02-0.152D-02-0.115D+00
 Coeff:     -0.195D+00 0.284D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.39D-07 MaxDP=1.99D-05 DE=-1.17D-08 OVMax= 4.76D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.00D+00  1.06D+00  1.03D+00  1.08D+00  1.38D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.28D+00  1.62D+00  1.31D+00  1.48D+00  1.98D+00
 E= -2901.19767621029     Delta-E=       -0.000000014631 Rises=F Damp=F
 DIIS: error= 6.42D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19767621029     IErMin=16 ErrMin= 6.42D-06
 ErrMax= 6.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-09 BMatP= 7.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-04 0.211D-03-0.406D-03-0.166D-02-0.223D-02 0.628D-02
 Coeff-Com:  0.102D-01-0.106D-02-0.214D-01-0.534D-03 0.276D-01 0.550D-01
 Coeff-Com: -0.260D+00-0.896D+00-0.117D+00 0.220D+01
 Coeff:     -0.116D-04 0.211D-03-0.406D-03-0.166D-02-0.223D-02 0.628D-02
 Coeff:      0.102D-01-0.106D-02-0.214D-01-0.534D-03 0.276D-01 0.550D-01
 Coeff:     -0.260D+00-0.896D+00-0.117D+00 0.220D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.65D-07 MaxDP=5.13D-05 DE=-1.46D-08 OVMax= 1.24D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.53D-07    CP:  1.00D+00  1.06D+00  1.03D+00  1.08D+00  1.38D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.28D+00  1.71D+00  1.66D+00  2.18D+00  3.00D+00
                    CP:  3.00D+00
 E= -2901.19767623852     Delta-E=       -0.000000028229 Rises=F Damp=F
 DIIS: error= 4.51D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19767623852     IErMin=17 ErrMin= 4.51D-06
 ErrMax= 4.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 5.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-04 0.214D-03-0.314D-03-0.151D-02-0.235D-02 0.256D-02
 Coeff-Com:  0.947D-02 0.303D-02-0.219D-01-0.858D-02 0.235D-01 0.187D+00
 Coeff-Com:  0.163D+00-0.762D+00-0.127D+01 0.102D+01 0.165D+01
 Coeff:     -0.125D-04 0.214D-03-0.314D-03-0.151D-02-0.235D-02 0.256D-02
 Coeff:      0.947D-02 0.303D-02-0.219D-01-0.858D-02 0.235D-01 0.187D+00
 Coeff:      0.163D+00-0.762D+00-0.127D+01 0.102D+01 0.165D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.25D-07 MaxDP=6.91D-05 DE=-2.82D-08 OVMax= 1.70D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.65D-07    CP:  1.00D+00  1.06D+00  1.03D+00  1.08D+00  1.38D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.28D+00  1.78D+00  1.98D+00  2.94D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2901.19767626125     Delta-E=       -0.000000022729 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19767626125     IErMin=18 ErrMin= 1.97D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 3.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.298D-05 0.395D-04-0.131D-04-0.215D-03-0.440D-03-0.178D-02
 Coeff-Com:  0.366D-02-0.163D-02 0.267D-02-0.109D-01 0.273D-02 0.575D-01
 Coeff-Com:  0.189D+00 0.674D-01-0.370D+00-0.531D+00 0.474D+00 0.112D+01
 Coeff:     -0.298D-05 0.395D-04-0.131D-04-0.215D-03-0.440D-03-0.178D-02
 Coeff:      0.366D-02-0.163D-02 0.267D-02-0.109D-01 0.273D-02 0.575D-01
 Coeff:      0.189D+00 0.674D-01-0.370D+00-0.531D+00 0.474D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.57D-07 MaxDP=3.32D-05 DE=-2.27D-08 OVMax= 8.20D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.66D-07    CP:  1.00D+00  1.06D+00  1.03D+00  1.08D+00  1.38D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.28D+00  1.80D+00  2.08D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.58D+00
 E= -2901.19767626600     Delta-E=       -0.000000004750 Rises=F Damp=F
 DIIS: error= 8.58D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19767626600     IErMin=19 ErrMin= 8.58D-07
 ErrMax= 8.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 1.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.658D-06-0.228D-04 0.639D-04 0.230D-03 0.231D-03-0.127D-02
 Coeff-Com: -0.298D-03-0.711D-03 0.565D-02-0.241D-02-0.806D-02-0.319D-01
 Coeff-Com:  0.128D-01 0.208D+00 0.242D+00-0.393D+00-0.389D+00 0.317D+00
 Coeff-Com:  0.104D+01
 Coeff:      0.658D-06-0.228D-04 0.639D-04 0.230D-03 0.231D-03-0.127D-02
 Coeff:     -0.298D-03-0.711D-03 0.565D-02-0.241D-02-0.806D-02-0.319D-01
 Coeff:      0.128D-01 0.208D+00 0.242D+00-0.393D+00-0.389D+00 0.317D+00
 Coeff:      0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.64D-07 MaxDP=1.58D-05 DE=-4.75D-09 OVMax= 3.71D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.06D-08    CP:  1.00D+00  1.06D+00  1.03D+00  1.08D+00  1.38D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.28D+00  1.82D+00  2.14D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.84D+00  1.44D+00
 E= -2901.19767626670     Delta-E=       -0.000000000706 Rises=F Damp=F
 DIIS: error= 5.34D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19767626670     IErMin=20 ErrMin= 5.34D-07
 ErrMax= 5.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-11 BMatP= 2.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.604D-06-0.126D-04 0.245D-04 0.113D-03 0.129D-03-0.114D-03
 Coeff-Com: -0.904D-03 0.644D-03 0.571D-03 0.169D-02-0.370D-02-0.174D-01
 Coeff-Com: -0.268D-01 0.410D-01 0.114D+00-0.913D-02-0.179D+00-0.918D-01
 Coeff-Com:  0.307D+00 0.864D+00
 Coeff:      0.604D-06-0.126D-04 0.245D-04 0.113D-03 0.129D-03-0.114D-03
 Coeff:     -0.904D-03 0.644D-03 0.571D-03 0.169D-02-0.370D-02-0.174D-01
 Coeff:     -0.268D-01 0.410D-01 0.114D+00-0.913D-02-0.179D+00-0.918D-01
 Coeff:      0.307D+00 0.864D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.66D-08 MaxDP=3.77D-06 DE=-7.06D-10 OVMax= 8.15D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19767626666     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 5.65D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19767626670     IErMin=19 ErrMin= 5.34D-07
 ErrMax= 5.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 6.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.641D-05-0.203D-04-0.735D-04-0.778D-04 0.333D-03 0.308D-03
 Coeff-Com:  0.544D-04-0.159D-02 0.244D-03 0.271D-02 0.103D-01 0.133D-02
 Coeff-Com: -0.507D-01-0.676D-01 0.835D-01 0.115D+00-0.543D-01-0.294D+00
 Coeff-Com: -0.115D+00 0.137D+01
 Coeff:      0.641D-05-0.203D-04-0.735D-04-0.778D-04 0.333D-03 0.308D-03
 Coeff:      0.544D-04-0.159D-02 0.244D-03 0.271D-02 0.103D-01 0.133D-02
 Coeff:     -0.507D-01-0.676D-01 0.835D-01 0.115D+00-0.543D-01-0.294D+00
 Coeff:     -0.115D+00 0.137D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.09D-08 MaxDP=2.51D-06 DE= 4.73D-11 OVMax= 7.47D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.07D-08    CP:  1.00D+00
 E= -2901.19767626692     Delta-E=       -0.000000000263 Rises=F Damp=F
 DIIS: error= 4.85D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19767626692     IErMin=20 ErrMin= 4.85D-07
 ErrMax= 4.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 3.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.430D-06-0.106D-04 0.389D-05-0.199D-03 0.270D-03-0.482D-03
 Coeff-Com:  0.716D-03-0.132D-02 0.118D-02 0.825D-02 0.247D-01-0.901D-03
 Coeff-Com: -0.554D-01-0.485D-01 0.846D-01 0.106D+00-0.117D+00-0.585D+00
 Coeff-Com: -0.491D+00 0.207D+01
 Coeff:     -0.430D-06-0.106D-04 0.389D-05-0.199D-03 0.270D-03-0.482D-03
 Coeff:      0.716D-03-0.132D-02 0.118D-02 0.825D-02 0.247D-01-0.901D-03
 Coeff:     -0.554D-01-0.485D-01 0.846D-01 0.106D+00-0.117D+00-0.585D+00
 Coeff:     -0.491D+00 0.207D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.98D-08 MaxDP=4.23D-06 DE=-2.63D-10 OVMax= 1.31D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.00D+00  2.24D+00
 E= -2901.19767626689     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 3.31D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19767626692     IErMin=20 ErrMin= 3.31D-07
 ErrMax= 3.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 2.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.819D-07-0.284D-05-0.116D-03-0.174D-04 0.134D-03 0.579D-03
 Coeff-Com: -0.276D-03-0.245D-02-0.508D-02 0.405D-02 0.290D-01 0.323D-01
 Coeff-Com: -0.516D-01-0.675D-01 0.396D-01 0.191D+00 0.952D-01-0.959D+00
 Coeff-Com: -0.953D-01 0.179D+01
 Coeff:      0.819D-07-0.284D-05-0.116D-03-0.174D-04 0.134D-03 0.579D-03
 Coeff:     -0.276D-03-0.245D-02-0.508D-02 0.405D-02 0.290D-01 0.323D-01
 Coeff:     -0.516D-01-0.675D-01 0.396D-01 0.191D+00 0.952D-01-0.959D+00
 Coeff:     -0.953D-01 0.179D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.29D-08 MaxDP=4.89D-06 DE= 3.09D-11 OVMax= 1.44D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  1.00D+00  3.00D+00  2.25D+00
 E= -2901.19767626695     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19767626695     IErMin=20 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-12 BMatP= 1.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-05 0.452D-04-0.137D-03 0.234D-03-0.740D-04 0.450D-03
 Coeff-Com: -0.133D-02-0.462D-02-0.684D-02 0.118D-01 0.302D-01-0.510D-02
 Coeff-Com: -0.527D-01-0.175D-01 0.111D+00 0.240D+00-0.183D+00-0.822D+00
 Coeff-Com:  0.700D+00 0.100D+01
 Coeff:     -0.174D-05 0.452D-04-0.137D-03 0.234D-03-0.740D-04 0.450D-03
 Coeff:     -0.133D-02-0.462D-02-0.684D-02 0.118D-01 0.302D-01-0.510D-02
 Coeff:     -0.527D-01-0.175D-01 0.111D+00 0.240D+00-0.183D+00-0.822D+00
 Coeff:      0.700D+00 0.100D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=2.41D-06 DE=-6.00D-11 OVMax= 7.00D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.39D-09    CP:  1.00D+00  3.00D+00  2.88D+00  1.75D+00
 E= -2901.19767626706     Delta-E=       -0.000000000114 Rises=F Damp=F
 DIIS: error= 8.54D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19767626706     IErMin=20 ErrMin= 8.54D-08
 ErrMax= 8.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 4.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.754D-04-0.254D-04-0.469D-04-0.295D-03 0.281D-03 0.104D-02
 Coeff-Com:  0.151D-02-0.370D-02-0.112D-01-0.877D-02 0.237D-01 0.210D-01
 Coeff-Com: -0.226D-01-0.687D-01 0.999D-02 0.437D+00-0.167D+00-0.712D+00
 Coeff-Com:  0.270D+00 0.123D+01
 Coeff:      0.754D-04-0.254D-04-0.469D-04-0.295D-03 0.281D-03 0.104D-02
 Coeff:      0.151D-02-0.370D-02-0.112D-01-0.877D-02 0.237D-01 0.210D-01
 Coeff:     -0.226D-01-0.687D-01 0.999D-02 0.437D+00-0.167D+00-0.712D+00
 Coeff:      0.270D+00 0.123D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.99D-09 MaxDP=1.38D-06 DE=-1.14D-10 OVMax= 3.98D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.82D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.14D+00  1.60D+00
 E= -2901.19767626703     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 5.61D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19767626706     IErMin=20 ErrMin= 5.61D-08
 ErrMax= 5.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-13 BMatP= 1.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.771D-04-0.126D-03-0.101D-04-0.206D-03 0.692D-03 0.225D-02
 Coeff-Com:  0.265D-02-0.701D-02-0.142D-01 0.668D-02 0.247D-01 0.211D-02
 Coeff-Com: -0.560D-01-0.857D-01 0.153D+00 0.261D+00-0.397D+00-0.274D+00
 Coeff-Com:  0.269D+00 0.111D+01
 Coeff:      0.771D-04-0.126D-03-0.101D-04-0.206D-03 0.692D-03 0.225D-02
 Coeff:      0.265D-02-0.701D-02-0.142D-01 0.668D-02 0.247D-01 0.211D-02
 Coeff:     -0.560D-01-0.857D-01 0.153D+00 0.261D+00-0.397D+00-0.274D+00
 Coeff:      0.269D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.07D-09 MaxDP=6.51D-07 DE= 3.09D-11 OVMax= 1.34D-06

 Error on total polarization charges =  0.01144
 SCF Done:  E(UBHandHLYP) =  -2901.19767627     A.U. after   26 cycles
            NFock= 26  Conv=0.51D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896977391637D+03 PE=-1.073004980414D+04 EE= 2.994446335012D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 22:04:56 2021, MaxMem=   805306368 cpu:      7272.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 Leave Link  701 at Thu Mar  4 22:05:05 2021, MaxMem=   805306368 cpu:        33.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 22:05:05 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 22:07:21 2021, MaxMem=   805306368 cpu:       546.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 7.40063971D+00-5.17689540D+00 2.81204489D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000463510    0.002103318   -0.003132408
      2        6          -0.002431596   -0.007811855    0.001400120
      3        1           0.001411715    0.000169633    0.000065548
      4        1          -0.000732148    0.001512395    0.000868866
      5        1          -0.000435014    0.000549222   -0.001310557
      6        1          -0.000319390    0.001502404    0.000533265
      7        6           0.000098399   -0.000636088    0.000670544
      8        6           0.000154989   -0.001911000    0.002614494
      9        1           0.000002301   -0.000014477    0.000233247
     10        1          -0.000352585    0.000373258    0.000050608
     11        1           0.000063082   -0.000084658    0.000242799
     12        6           0.000845774   -0.000890982   -0.007760318
     13        7          -0.000356811    0.000121756   -0.000740969
     14        1           0.000717483    0.000705451   -0.000068966
     15        8           0.001341848    0.002275448    0.002384438
     16        1           0.000875905   -0.000599270    0.000347311
     17        8          -0.002327311    0.002683320    0.001603622
     18       29           0.001426551   -0.000228267   -0.000088192
     19       17          -0.001534720   -0.000189723    0.000235354
     20        8           0.001424550   -0.003348519    0.001779541
     21        8           0.000984818   -0.000884463   -0.000396851
     22        1          -0.000301316   -0.000286765    0.000029038
     23        1          -0.000164398    0.000746412    0.000323988
     24        1          -0.000296500    0.000823106   -0.000487026
     25        1           0.000090359   -0.001142770    0.000917503
     26        1           0.000080746   -0.000154481   -0.001060580
     27        1          -0.001690338    0.002094337   -0.000256997
     28        7           0.000249212    0.001653749    0.001603771
     29        6           0.003584629   -0.002084724   -0.002617684
     30        8           0.002192349    0.002180417    0.004971304
     31        8          -0.008286151    0.001976435   -0.004399839
     32        1           0.003105819   -0.000877047   -0.000562592
     33        1          -0.000473132    0.000235766    0.000716665
     34        1           0.000039845    0.001234884    0.001789952
     35        1           0.000547528   -0.001796223   -0.000499001
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008286151 RMS     0.001973887
 Leave Link  716 at Thu Mar  4 22:07:22 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005099952 RMS     0.001507322
 Search for a local minimum.
 Step number  28 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15073D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     28   26
 DE=  2.44D-03 DEPred=-3.51D-04 R=-6.93D+00
 Trust test=-6.93D+00 RLast= 1.19D+00 DXMaxT set to 5.00D-02
 ITU= -1 -1  0 -1  0 -1  0  0 -1  0  0  0  0  0  0  0  0  1  0  0
 ITU=  1 -1  1  1  0 -1 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.94961.
 Iteration  1 RMS(Cart)=  0.26826907 RMS(Int)=  0.01788736
 Iteration  2 RMS(Cart)=  0.02858206 RMS(Int)=  0.00038350
 Iteration  3 RMS(Cart)=  0.00068217 RMS(Int)=  0.00004270
 Iteration  4 RMS(Cart)=  0.00000037 RMS(Int)=  0.00004270
 ITry= 1 IFail=0 DXMaxC= 9.39D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86205   0.00391   0.00993   0.00000   0.00993   2.87199
    R2        2.04959  -0.00134  -0.00266   0.00000  -0.00266   2.04693
    R3        2.04854  -0.00077  -0.00234   0.00000  -0.00234   2.04621
    R4        2.04894  -0.00018  -0.00073   0.00000  -0.00073   2.04822
    R5        2.05227  -0.00133  -0.00212   0.00000  -0.00212   2.05014
    R6        2.80753   0.00358   0.00757   0.00000   0.00757   2.81510
    R7        2.85327   0.00228   0.00951   0.00000   0.00951   2.86278
    R8        2.88069  -0.00098  -0.00248   0.00000  -0.00248   2.87821
    R9        2.05064  -0.00021  -0.00030   0.00000  -0.00030   2.05034
   R10        2.05069  -0.00023  -0.00047   0.00000  -0.00047   2.05022
   R11        2.04743  -0.00010  -0.00035   0.00000  -0.00035   2.04709
   R12        2.87951  -0.00285  -0.00798   0.00000  -0.00798   2.87152
   R13        2.77686   0.00168   0.00200   0.00000   0.00200   2.77886
   R14        2.05336   0.00012   0.00029   0.00000   0.00029   2.05365
   R15        2.47754   0.00239   0.00179   0.00000   0.00179   2.47933
   R16        2.27335  -0.00125  -0.00053   0.00000  -0.00053   2.27282
   R17        3.83681   0.00361   0.01546   0.00000   0.01546   3.85227
   R18        1.91042  -0.00029  -0.00008   0.00000  -0.00008   1.91034
   R19        1.90509   0.00062   0.00132   0.00000   0.00132   1.90641
   R20        1.80703  -0.00016  -0.00057   0.00000  -0.00057   1.80646
   R21        4.25909   0.00064   0.01308   0.00000   0.01308   4.27217
   R22        3.93529   0.00011  -0.00353   0.00000  -0.00353   3.93175
   R23        3.96790   0.00020  -0.02969   0.00000  -0.02969   3.93822
   R24        1.80725  -0.00055  -0.00014   0.00000  -0.00014   1.80711
   R25        1.80119   0.00233   0.00516   0.00000   0.00516   1.80636
   R26        1.80481   0.00013   0.00100   0.00000   0.00100   1.80581
   R27        1.81287   0.00072   0.00085   0.00000   0.00085   1.81371
   R28        3.71968   0.00096   0.07514   0.00000   0.07514   3.79482
   R29        1.91592   0.00073   0.00207   0.00000   0.00207   1.91799
   R30        1.91667   0.00162   0.00225   0.00000   0.00225   1.91892
   R31        1.91502   0.00155   0.00412   0.00000   0.00412   1.91915
   R32        2.25705   0.00510   0.00468   0.00000   0.00468   2.26173
   R33        2.48390   0.00346   0.00153   0.00000   0.00153   2.48543
   R34        1.81523  -0.00214  -0.00526   0.00000  -0.00526   1.80997
    A1        1.91857  -0.00095  -0.00578   0.00000  -0.00578   1.91278
    A2        1.91344   0.00223   0.01264   0.00000   0.01264   1.92608
    A3        1.93338   0.00133   0.01290   0.00000   0.01290   1.94628
    A4        1.88124  -0.00049  -0.00912   0.00000  -0.00912   1.87211
    A5        1.91243  -0.00032  -0.00435   0.00000  -0.00436   1.90807
    A6        1.90398  -0.00186  -0.00708   0.00000  -0.00707   1.89690
    A7        1.92904   0.00036  -0.00125   0.00000  -0.00125   1.92780
    A8        1.92034   0.00175   0.00917   0.00000   0.00917   1.92951
    A9        2.00759  -0.00373  -0.01351   0.00000  -0.01351   1.99407
   A10        1.85947  -0.00078  -0.00344   0.00000  -0.00344   1.85603
   A11        1.87999   0.00166   0.00355   0.00000   0.00355   1.88354
   A12        1.86046   0.00092   0.00619   0.00000   0.00618   1.86665
   A13        1.94275  -0.00002   0.00098   0.00000   0.00098   1.94373
   A14        1.95389   0.00026   0.00144   0.00000   0.00144   1.95534
   A15        1.90629  -0.00027  -0.00135   0.00000  -0.00135   1.90493
   A16        1.89624   0.00004   0.00066   0.00000   0.00066   1.89690
   A17        1.89662   0.00018   0.00059   0.00000   0.00059   1.89721
   A18        1.86568  -0.00018  -0.00246   0.00000  -0.00246   1.86322
   A19        1.98859  -0.00066   0.00213   0.00000   0.00213   1.99073
   A20        1.96344   0.00077   0.00158   0.00000   0.00158   1.96502
   A21        1.91563  -0.00075  -0.00518   0.00000  -0.00518   1.91045
   A22        1.88625  -0.00027  -0.00495   0.00000  -0.00495   1.88130
   A23        1.83338   0.00092   0.00202   0.00000   0.00202   1.83539
   A24        1.86844   0.00005   0.00466   0.00000   0.00466   1.87311
   A25        2.06450   0.00075   0.00116   0.00000   0.00118   2.06567
   A26        2.14148  -0.00407  -0.01078   0.00000  -0.01076   2.13072
   A27        2.07712   0.00335   0.00918   0.00000   0.00920   2.08632
   A28        2.00576   0.00242  -0.01158   0.00000  -0.01158   1.99418
   A29        1.91574  -0.00068  -0.00132   0.00000  -0.00132   1.91442
   A30        1.90667  -0.00070   0.00041   0.00000   0.00041   1.90709
   A31        1.80286   0.00041   0.02668   0.00000   0.02668   1.82954
   A32        1.96658  -0.00144  -0.00490   0.00000  -0.00490   1.96167
   A33        1.85771  -0.00011  -0.00805   0.00000  -0.00806   1.84965
   A34        1.97086   0.00193   0.00443   0.00000   0.00443   1.97529
   A35        1.53991  -0.00010   0.00597   0.00000   0.00594   1.54585
   A36        1.47200   0.00348   0.04355   0.00000   0.04353   1.51553
   A37        1.61450  -0.00131  -0.02287   0.00000  -0.02284   1.59166
   A38        1.67099  -0.00235  -0.03199   0.00000  -0.03197   1.63902
   A39        1.99144  -0.00050  -0.04776   0.00000  -0.04754   1.94391
   A40        2.16238  -0.00138  -0.07267   0.00000  -0.07246   2.08992
   A41        1.86085   0.00147   0.00147   0.00000   0.00180   1.86265
   A42        2.02523  -0.00064  -0.03542   0.00000  -0.03536   1.98988
   A43        2.01365  -0.00087  -0.03435   0.00000  -0.03427   1.97939
   A44        1.87095   0.00136  -0.00652   0.00000  -0.00637   1.86458
   A45        2.53970  -0.00027   0.04841   0.00000   0.04841   2.58811
   A46        1.93309   0.00047   0.00022   0.00000   0.00023   1.93332
   A47        1.92810   0.00192   0.02487   0.00000   0.02487   1.95297
   A48        1.96933  -0.00183  -0.02056   0.00000  -0.02057   1.94877
   A49        1.89057  -0.00113  -0.01218   0.00000  -0.01218   1.87839
   A50        1.87778   0.00033   0.00462   0.00000   0.00462   1.88240
   A51        1.86167   0.00018   0.00271   0.00000   0.00270   1.86437
   A52        2.13863  -0.00317  -0.00915   0.00000  -0.00914   2.12948
   A53        2.05279   0.00035  -0.00103   0.00000  -0.00103   2.05176
   A54        2.09088   0.00290   0.01093   0.00000   0.01094   2.10182
   A55        2.02964  -0.00395  -0.03309   0.00000  -0.03305   1.99659
   A56        2.23813  -0.00004   0.02342   0.00000   0.02345   2.26158
   A57        1.99040   0.00413   0.02131   0.00000   0.02134   2.01175
   A58        3.14299   0.00113   0.01156   0.00000   0.01155   3.15455
   A59        3.28549  -0.00366  -0.05486   0.00000  -0.05482   3.23068
   A60        3.01053   0.00257   0.04870   0.00000   0.04870   3.05923
   A61        3.04150  -0.00036  -0.00348   0.00000  -0.00352   3.03798
    D1        0.90692   0.00050   0.12651   0.00000   0.12652   1.03343
    D2       -1.14189   0.00017   0.12588   0.00000   0.12588  -1.01601
    D3        3.04031   0.00025   0.12039   0.00000   0.12039  -3.12248
    D4       -1.15804   0.00032   0.13356   0.00000   0.13356  -1.02448
    D5        3.07633  -0.00001   0.13293   0.00000   0.13293  -3.07392
    D6        0.97535   0.00007   0.12744   0.00000   0.12744   1.10279
    D7        3.02299   0.00034   0.12561   0.00000   0.12561  -3.13458
    D8        0.97418   0.00001   0.12498   0.00000   0.12498   1.09916
    D9       -1.12680   0.00009   0.11949   0.00000   0.11949  -1.00731
   D10        0.90548   0.00152   0.22650   0.00000   0.22650   1.13198
   D11       -1.18931   0.00137   0.22523   0.00000   0.22523  -0.96407
   D12        3.01174   0.00102   0.21857   0.00000   0.21857  -3.05288
   D13       -1.18610   0.00058   0.22498   0.00000   0.22498  -0.96112
   D14        3.00230   0.00043   0.22371   0.00000   0.22371  -3.05718
   D15        0.92016   0.00008   0.21705   0.00000   0.21704   1.13721
   D16        3.09313  -0.00138   0.21965   0.00000   0.21965  -2.97040
   D17        0.99835  -0.00154   0.21838   0.00000   0.21838   1.21673
   D18       -1.08379  -0.00188   0.21172   0.00000   0.21172  -0.87207
   D19        1.89782  -0.00029   0.20005   0.00000   0.20004   2.09786
   D20       -1.28924   0.00161   0.22873   0.00000   0.22873  -1.06051
   D21       -2.22577  -0.00113   0.19182   0.00000   0.19182  -2.03395
   D22        0.87035   0.00077   0.22051   0.00000   0.22051   1.09086
   D23       -0.23575  -0.00080   0.19255   0.00000   0.19255  -0.04320
   D24        2.86037   0.00110   0.22124   0.00000   0.22124   3.08162
   D25        1.01765  -0.00017  -0.00347   0.00000  -0.00347   1.01418
   D26       -1.13702   0.00010   0.00025   0.00000   0.00025  -1.13677
   D27        3.06782   0.00006  -0.00313   0.00000  -0.00313   3.06468
   D28       -1.10850  -0.00038  -0.00605   0.00000  -0.00605  -1.11454
   D29        3.02001  -0.00011  -0.00232   0.00000  -0.00232   3.01769
   D30        0.94167  -0.00016  -0.00571   0.00000  -0.00571   0.93596
   D31        3.11192  -0.00014  -0.00301   0.00000  -0.00301   3.10892
   D32        0.95725   0.00013   0.00072   0.00000   0.00072   0.95797
   D33       -1.12110   0.00009  -0.00267   0.00000  -0.00267  -1.12376
   D34        0.72331   0.00120   0.02753   0.00000   0.02754   0.75085
   D35       -2.40398  -0.00103  -0.02001   0.00000  -0.02001  -2.42399
   D36        2.91930   0.00152   0.02727   0.00000   0.02727   2.94657
   D37       -0.20800  -0.00071  -0.02027   0.00000  -0.02027  -0.22827
   D38       -1.37374   0.00189   0.03136   0.00000   0.03136  -1.34238
   D39        1.78215  -0.00034  -0.01618   0.00000  -0.01618   1.76597
   D40        2.69706   0.00141   0.06532   0.00000   0.06532   2.76239
   D41        0.67465  -0.00015   0.03972   0.00000   0.03972   0.71437
   D42       -1.35613   0.00077   0.04992   0.00000   0.04992  -1.30622
   D43        0.48636   0.00192   0.06519   0.00000   0.06519   0.55154
   D44       -1.53606   0.00036   0.03958   0.00000   0.03958  -1.49648
   D45        2.71635   0.00129   0.04978   0.00000   0.04978   2.76612
   D46       -1.48043   0.00097   0.06295   0.00000   0.06295  -1.41747
   D47        2.78034  -0.00059   0.03735   0.00000   0.03735   2.81769
   D48        0.74956   0.00033   0.04755   0.00000   0.04755   0.79711
   D49       -0.01881  -0.00081  -0.02074   0.00000  -0.02073  -0.03954
   D50        3.10902   0.00127   0.02542   0.00000   0.02541   3.13443
   D51        1.15244  -0.00039  -0.04370   0.00000  -0.04375   1.10869
   D52       -2.10713   0.00005  -0.03641   0.00000  -0.03637  -2.14351
   D53       -3.04449   0.00034  -0.03381   0.00000  -0.03385  -3.07834
   D54       -0.02087   0.00079  -0.02651   0.00000  -0.02647  -0.04735
   D55       -1.04697  -0.00020  -0.03035   0.00000  -0.03039  -1.07737
   D56        1.97664   0.00024  -0.02306   0.00000  -0.02302   1.95362
   D57       -2.86405  -0.00150  -0.03234   0.00000  -0.03239  -2.89644
   D58        1.10327  -0.00167   0.09444   0.00000   0.09449   1.19777
   D59        0.14766   0.00089   0.01441   0.00000   0.01435   0.16201
   D60       -2.16820   0.00072   0.14120   0.00000   0.14124  -2.02697
   D61       -0.61071   0.00051   0.10522   0.00000   0.10523  -0.50548
   D62        1.63828  -0.00054   0.00835   0.00000   0.00822   1.64650
   D63       -2.92574   0.00142   0.24093   0.00000   0.24107  -2.68466
   D64       -0.67674   0.00037   0.14406   0.00000   0.14406  -0.53268
   D65        2.27512   0.00163   0.12608   0.00000   0.12606   2.40118
   D66       -1.79888   0.00218   0.05610   0.00000   0.05610  -1.74277
   D67       -0.73540  -0.00095   0.07738   0.00000   0.07735  -0.65805
   D68        1.47378  -0.00039   0.00740   0.00000   0.00740   1.48118
   D69       -0.03492   0.00223   0.21469   0.00000   0.21467   0.17975
   D70        2.25053   0.00186   0.13634   0.00000   0.13636   2.38689
   D71        0.12868   0.00123  -0.21017   0.00000  -0.21018  -0.08151
   D72       -2.75824   0.00004  -0.27997   0.00000  -0.27996  -3.03820
   D73       -2.88651  -0.00221  -0.10996   0.00000  -0.10996  -2.99647
   D74        0.03667  -0.00162  -0.04889   0.00000  -0.04888  -0.01222
   D75        0.21091  -0.00053  -0.08228   0.00000  -0.08229   0.12862
   D76        3.13408   0.00007  -0.02121   0.00000  -0.02121   3.11288
         Item               Value     Threshold  Converged?
 Maximum Force            0.005100     0.000450     NO 
 RMS     Force            0.001507     0.000300     NO 
 Maximum Displacement     0.938901     0.001800     NO 
 RMS     Displacement     0.278820     0.001200     NO 
 Predicted change in Energy=-2.343966D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 22:07:22 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.866336    1.500860   -0.473175
      2          6           0       -4.107307    0.359399    0.183107
      3          1           0       -5.850761    1.585162   -0.029218
      4          1           0       -5.005660    1.302911   -1.528577
      5          1           0       -4.341289    2.442632   -0.362881
      6          1           0       -4.643873   -0.574975    0.056511
      7          6           0        3.111189    2.873211   -0.478951
      8          6           0        2.511543    1.669978    0.236895
      9          1           0        3.253134    2.673986   -1.536009
     10          1           0        4.062836    3.169204   -0.050202
     11          1           0        2.443566    3.719514   -0.371572
     12          6           0        3.340514    0.402015    0.118162
     13          7           0        1.149218    1.360766   -0.222300
     14          1           0        2.455206    1.873926    1.302845
     15          8           0        4.641602    0.492555    0.260735
     16          1           0        4.943645    1.389239    0.396930
     17          8           0        2.837850   -0.674802   -0.067170
     18         29           0        0.559956   -0.557633    0.135643
     19         17           0        0.088570   -2.732031    0.536529
     20          8           0        0.720950   -0.171650    2.173771
     21          8           0        0.228789   -0.716340   -1.915761
     22          1           0        0.528987   -1.540250   -2.295515
     23          1           0        1.096549    1.464430   -1.226499
     24          1           0        0.507042    2.037938    0.160827
     25          1           0       -0.693478   -0.616532   -2.161995
     26          1           0        0.706142   -0.980347    2.683934
     27          1           0        0.106633    0.429075    2.592645
     28          7           0       -3.994585    0.582392    1.651688
     29          6           0       -2.700283    0.163904   -0.343231
     30          8           0       -1.740358    0.243980    0.367121
     31          8           0       -2.562208   -0.119803   -1.620058
     32          1           0       -3.379817   -0.189728   -2.114017
     33          1           0       -4.909594    0.560567    2.090344
     34          1           0       -3.571725    1.480135    1.867054
     35          1           0       -3.419526   -0.127349    2.095483
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519790   0.000000
     3  H    1.083188   2.141776   0.000000
     4  H    1.082806   2.151073   1.744116   0.000000
     5  H    1.083870   2.166266   1.767793   1.760455   0.000000
     6  H    2.153868   1.084889   2.475908   2.483919   3.061601
     7  C    8.094707   7.672305   9.065201   8.333714   7.465808
     8  C    7.413899   6.747570   8.366967   7.730458   6.922285
     9  H    8.272342   7.904984   9.291763   8.371833   7.687979
    10  H    9.093536   8.642955  10.039374   9.375834   8.441267
    11  H    7.639857   7.383223   8.571378   7.916413   6.903967
    12  C    8.301176   7.448226   9.268284   8.554647   7.962764
    13  N    6.022413   5.366391   7.006236   6.292236   5.597845
    14  H    7.543102   6.827458   8.417057   8.000470   7.020713
    15  O    9.589379   8.750267  10.553082   9.845201   9.213253
    16  H    9.849125   9.111862  10.804591  10.134283   9.375337
    17  O    8.015786   7.026196   8.977797   8.219958   7.832361
    18  Cu   5.835469   4.756737   6.761363   6.099782   5.768216
    19  Cl   6.594540   5.223719   7.364365   6.818842   6.870933
    20  O    6.404793   5.249460   7.150310   6.976803   6.236613
    21  O    5.740848   4.936010   6.768817   5.623766   5.768549
    22  H    6.455911   5.589943   7.456909   6.269297   6.581642
    23  H    6.010393   5.503472   7.050757   6.111816   5.592208
    24  H    5.437242   4.910215   6.376738   5.812421   4.893298
    25  H    4.974757   4.255135   5.999480   4.762394   5.089383
    26  H    6.868496   5.587338   7.545595   7.455414   6.817362
    27  H    5.939562   4.854690   6.610691   6.624470   5.707324
    28  N    2.473575   1.489685   2.697476   3.414016   2.763907
    29  C    2.548750   1.514916   3.470460   2.831457   2.808183
    30  O    3.472403   2.376895   4.341804   3.921378   3.483076
    31  O    3.041528   2.422472   4.031409   2.828947   3.363287
    32  H    2.785712   2.471349   3.688114   2.283436   3.304577
    33  H    2.730870   2.078866   2.535376   3.695523   3.143795
    34  H    2.674531   2.092504   2.966628   3.690242   2.547791
    35  H    3.367837   2.089773   3.654853   4.206576   3.673963
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.503981   0.000000
     8  C    7.501489   1.523083   0.000000
     9  H    8.686460   1.084993   2.168220   0.000000
    10  H    9.478240   1.084928   2.176376   1.763088   0.000000
    11  H    8.298053   1.083273   2.139031   1.761943   1.740159
    12  C    8.044174   2.552634   1.519545   2.811719   2.864861
    13  N    6.114306   2.490520   1.470511   2.806571   3.433545
    14  H    7.612317   2.145619   1.086746   3.055467   2.468392
    15  O    9.348870   2.925204   2.433935   3.148773   2.756102
    16  H    9.792574   2.515399   2.453476   2.871350   2.035688
    17  O    7.483411   3.582272   2.386823   3.680262   4.034508
    18  Cu   5.204459   4.319399   2.963308   4.526698   5.118010
    19  Cl   5.222961   6.448733   5.033712   6.598098   7.138880
    20  O    5.781590   4.692692   3.217034   5.317149   5.222602
    21  O    5.258581   4.822605   3.942005   4.559077   5.768680
    22  H    5.763876   5.426445   4.544139   5.075196   6.301466
    23  H    6.225571   2.569487   2.045967   2.491924   3.617843
    24  H    5.776688   2.808661   2.039413   3.290111   3.737374
    25  H    4.530906   5.430141   4.610311   5.176400   6.435370
    26  H    5.974139   5.535161   4.033819   6.135898   5.996805
    27  H    5.477900   4.943265   3.587895   5.655606   5.490400
    28  N    2.075009   7.763987   6.746420   8.189359   8.631921
    29  C    2.117375   6.413421   5.456000   6.570114   7.406583
    30  O    3.032748   5.582670   4.486546   5.870417   6.512155
    31  O    2.711345   6.515189   5.691620   6.452172   7.561298
    32  H    2.541151   7.361263   6.610100   7.247827   8.422282
    33  H    2.344470   8.733989   7.729123   9.178622   9.586002
    34  H    2.941266   7.218431   6.300763   7.719121   8.050798
    35  H    2.420083   7.634220   6.470110   8.096889   8.453223
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471333   0.000000
    13  N    2.694682   2.415966   0.000000
    14  H    2.491988   2.086568   2.072439   0.000000
    15  O    3.955305   1.312005   3.630958   2.788280   0.000000
    16  H    3.503023   1.903248   3.844727   2.692198   0.955939
    17  O    4.422457   1.202727   2.649355   2.918796   2.173422
    18  Cu   4.700983   2.941553   2.038531   3.296485   4.216442
    19  Cl   6.927704   4.535682   4.295554   5.234791   5.586064
    20  O    4.958562   3.378867   2.876260   2.819670   4.412753
    21  O    5.192933   3.882059   2.833614   4.693168   5.066703
    22  H    5.918808   4.183648   3.619227   5.321194   5.251697
    23  H    2.762383   2.823511   1.010908   2.900209   3.965326
    24  H    2.619403   3.272098   1.008830   2.264166   4.415062
    25  H    5.643399   4.744433   3.326809   5.302990   5.963454
    26  H    5.868855   3.928617   3.758101   3.621257   4.850689
    27  H    5.007478   4.072074   3.143079   3.044170   5.099783
    28  N    7.442103   7.495860   5.529594   6.587074   8.747945
    29  C    6.253187   6.063069   4.033083   5.675632   7.374012
    30  O    5.489101   5.089422   3.153455   4.597288   6.387685
    31  O    6.430929   6.175421   4.233261   6.139442   7.470425
    32  H    7.227038   7.106028   5.147309   7.069732   8.393338
    33  H    8.373108   8.484039   6.534359   7.522323   9.725093
    34  H    6.797793   7.211103   5.164006   6.066078   8.426999
    35  H    7.433745   7.063156   5.334794   6.256665   8.290499
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.984966   0.000000
    18  Cu   4.803677   2.289905   0.000000
    19  Cl   6.369937   3.486429   2.260734   0.000000
    20  O    4.839906   3.123499   2.080593   3.104193   0.000000
    21  O    5.657902   3.197845   2.084015   3.177483   4.154899
    22  H    5.943094   3.323458   2.622408   3.103995   4.678081
    23  H    4.176281   2.992071   2.496418   4.662035   3.792054
    24  H    4.489989   3.583798   2.596233   4.803007   2.996662
    25  H    6.507562   4.106333   2.617958   3.516954   4.582292
    26  H    5.366727   3.493725   2.587247   2.839214   0.956282
    27  H    5.398126   3.968969   2.686253   3.771012   0.955883
    28  N    9.061863   7.156618   4.933750   5.375978   4.803896
    29  C    7.776819   5.608079   3.373291   4.115594   4.260602
    30  O    6.781475   4.689644   2.446959   3.497187   3.081359
    31  O    7.917277   5.646248   3.608613   4.301305   5.017465
    32  H    8.836176   6.563861   4.551718   5.051575   5.933106
    33  H   10.031982   8.136578   5.914998   6.183623   5.678567
    34  H    8.641820   7.033323   4.921491   5.736759   4.609721
    35  H    8.667627   6.643157   4.456725   4.639122   4.141453
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955594   0.000000
    23  H    2.446190   3.239294   0.000000
    24  H    3.460590   4.340222   1.612793   0.000000
    25  H    0.959776   1.538020   2.899957   3.725984   0.000000
    26  H    4.631928   5.013960   4.628265   3.939005   5.057106
    27  H    4.653238   5.286846   4.078941   2.943214   4.933566
    28  N    5.678933   6.367788   5.914524   4.960436   5.184486
    29  C    3.439061   4.140499   4.109435   3.748735   2.818554
    30  O    3.164064   3.927217   3.475221   2.882994   2.869297
    31  O    2.869314   3.468342   4.006393   4.153034   2.008130
    32  H    3.652214   4.139517   4.854048   5.024449   2.720456
    33  H    6.639454   7.295708   6.920417   5.936801   6.102752
    34  H    5.794661   6.577655   5.600277   4.456310   5.377132
    35  H    5.454099   6.071896   5.827887   4.883575   5.079051
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534345   0.000000
    28  N    5.060091   4.210569   0.000000
    29  C    4.698592   4.070437   2.414550   0.000000
    30  O    3.584963   2.898033   2.616519   1.196857   0.000000
    31  O    5.472384   5.017055   3.639931   1.315234   2.180975
    32  H    6.351415   5.889900   3.892897   1.929380   3.005324
    33  H    5.853482   5.043028   1.014957   3.310693   3.621296
    34  H    5.002141   3.893780   1.015448   2.716107   2.670540
    35  H    4.253824   3.604244   1.015569   2.559193   2.438181
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957794   0.000000
    33  H    4.442995   4.536498   0.000000
    34  H    3.967225   4.321366   1.638706   0.000000
    35  H    3.813174   4.210150   1.641206   1.630751   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.72D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.813350   -1.681346   -0.289727
      2          6           0        4.087647   -0.432447    0.182894
      3          1           0        5.792766   -1.728449    0.170514
      4          1           0        4.963266   -1.646979   -1.361554
      5          1           0        4.258623   -2.579860   -0.045342
      6          1           0        4.653724    0.455981   -0.076409
      7          6           0       -3.203122   -2.796761   -0.162010
      8          6           0       -2.569147   -1.519136    0.372342
      9          1           0       -3.334288   -2.752851   -1.238150
     10          1           0       -4.165373   -2.996662    0.297537
     11          1           0       -2.562774   -3.637509    0.075847
     12          6           0       -3.357517   -0.258418    0.059166
     13          7           0       -1.195881   -1.323153   -0.115646
     14          1           0       -2.523731   -1.563795    1.457220
     15          8           0       -4.661394   -0.287242    0.202105
     16          1           0       -4.991926   -1.144098    0.467372
     17          8           0       -2.820619    0.763087   -0.279687
     18         29           0       -0.548386    0.608394   -0.041585
     19         17           0       -0.010879    2.802935    0.035854
     20          8           0       -0.730005    0.535078    2.029770
     21          8           0       -0.203737    0.449935   -2.090786
     22          1           0       -0.476392    1.216876   -2.591407
     23          1           0       -1.142233   -1.576653   -1.092782
     24          1           0       -0.576840   -1.954924    0.369525
     25          1           0        0.715989    0.286679   -2.311290
     26          1           0       -0.692053    1.409866    2.414194
     27          1           0       -0.136567   -0.014969    2.538683
     28          7           0        3.961788   -0.430886    1.667252
     29          6           0        2.689670   -0.274887   -0.379071
     30          8           0        1.724713   -0.219216    0.326780
     31          8           0        2.565947   -0.180298   -1.685051
     32          1           0        3.387427   -0.209483   -2.176670
     33          1           0        4.875167   -0.371777    2.105865
     34          1           0        3.510130   -1.273343    2.009897
     35          1           0        3.407351    0.354102    1.995540
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6024536      0.2193389      0.1954029
 Leave Link  202 at Thu Mar  4 22:07:24 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1933.4660135301 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2624
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.78D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     145
 GePol: Fraction of low-weight points (<1% of avg)   =       5.53%
 GePol: Cavity surface area                          =    349.246 Ang**2
 GePol: Cavity volume                                =    366.251 Ang**3
 Leave Link  301 at Thu Mar  4 22:07:24 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.89D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   536   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 22:07:25 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 22:07:26 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.003464   -0.000227    0.001050 Ang=   0.42 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996337   -0.083585    0.001735   -0.017957 Ang=  -9.81 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.04D-02
 Max alpha theta=  8.526 degrees.
 Max  beta theta=  8.573 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Mar  4 22:07:29 2021, MaxMem=   805306368 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20656128.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.77D-15 for   2622.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.46D-15 for   2288    880.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.55D-15 for   2622.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.67D-12 for   1975   1965.
 E= -2901.20007354676    
 DIIS: error= 2.21D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20007354676     IErMin= 1 ErrMin= 2.21D-04
 ErrMax= 2.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-05 BMatP= 9.66D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.201 Goal=   None    Shift=    0.000
 Gap=   324.314 Goal=   None    Shift=    0.000
 RMSDP=1.57D-04 MaxDP=3.11D-02              OVMax= 1.46D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.26D-04    CP:  1.01D+00
 E= -2901.20010382817     Delta-E=       -0.000030281408 Rises=F Damp=F
 DIIS: error= 2.61D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20010382817     IErMin= 2 ErrMin= 2.61D-05
 ErrMax= 2.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-06 BMatP= 9.66D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.220D-01 0.978D+00
 Coeff:      0.220D-01 0.978D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.41D-06 MaxDP=8.46D-04 DE=-3.03D-05 OVMax= 2.60D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.37D-06    CP:  1.01D+00  1.05D+00
 E= -2901.20010404423     Delta-E=       -0.000000216066 Rises=F Damp=F
 DIIS: error= 3.28D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20010404423     IErMin= 2 ErrMin= 2.61D-05
 ErrMax= 3.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-06 BMatP= 4.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.300D-01 0.537D+00 0.493D+00
 Coeff:     -0.300D-01 0.537D+00 0.493D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.79D-06 MaxDP=8.17D-04 DE=-2.16D-07 OVMax= 1.50D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.21D-06    CP:  1.01D+00  1.06D+00  7.03D-01
 E= -2901.20010486467     Delta-E=       -0.000000820442 Rises=F Damp=F
 DIIS: error= 7.63D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20010486467     IErMin= 4 ErrMin= 7.63D-06
 ErrMax= 7.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 4.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-01 0.154D+00 0.182D+00 0.675D+00
 Coeff:     -0.120D-01 0.154D+00 0.182D+00 0.675D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.92D-07 MaxDP=3.28D-05 DE=-8.20D-07 OVMax= 2.53D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.25D-07    CP:  1.01D+00  1.06D+00  7.31D-01  1.07D+00
 E= -2901.20010487884     Delta-E=       -0.000000014161 Rises=F Damp=F
 DIIS: error= 4.21D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20010487884     IErMin= 5 ErrMin= 4.21D-06
 ErrMax= 4.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-04-0.312D-01-0.578D-02 0.362D+00 0.675D+00
 Coeff:      0.271D-04-0.312D-01-0.578D-02 0.362D+00 0.675D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.72D-07 MaxDP=1.68D-05 DE=-1.42D-08 OVMax= 2.61D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.01D+00  1.06D+00  7.46D-01  1.14D+00  1.05D+00
 E= -2901.20010488465     Delta-E=       -0.000000005816 Rises=F Damp=F
 DIIS: error= 3.31D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20010488465     IErMin= 6 ErrMin= 3.31D-06
 ErrMax= 3.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-09 BMatP= 3.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.785D-03-0.256D-01-0.145D-01 0.126D+00 0.334D+00 0.580D+00
 Coeff:      0.785D-03-0.256D-01-0.145D-01 0.126D+00 0.334D+00 0.580D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.81D-08 MaxDP=1.20D-05 DE=-5.82D-09 OVMax= 1.58D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.81D-08    CP:  1.01D+00  1.06D+00  7.47D-01  1.15D+00  1.07D+00
                    CP:  1.07D+00
 E= -2901.20010488637     Delta-E=       -0.000000001722 Rises=F Damp=F
 DIIS: error= 3.05D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20010488637     IErMin= 7 ErrMin= 3.05D-06
 ErrMax= 3.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 3.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.332D-03-0.307D-02-0.443D-02-0.390D-01-0.267D-01 0.215D+00
 Coeff-Com:  0.858D+00
 Coeff:      0.332D-03-0.307D-02-0.443D-02-0.390D-01-0.267D-01 0.215D+00
 Coeff:      0.858D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.73D-08 MaxDP=6.73D-06 DE=-1.72D-09 OVMax= 2.44D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.95D-08    CP:  1.01D+00  1.06D+00  7.49D-01  1.15D+00  1.13D+00
                    CP:  1.17D+00  1.63D+00
 E= -2901.20010488829     Delta-E=       -0.000000001920 Rises=F Damp=F
 DIIS: error= 2.76D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20010488829     IErMin= 8 ErrMin= 2.76D-06
 ErrMax= 2.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.369D-03 0.137D-01 0.708D-02-0.760D-01-0.193D+00-0.258D+00
 Coeff-Com:  0.119D+00 0.139D+01
 Coeff:     -0.369D-03 0.137D-01 0.708D-02-0.760D-01-0.193D+00-0.258D+00
 Coeff:      0.119D+00 0.139D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=1.18D-05 DE=-1.92D-09 OVMax= 4.31D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.44D-08    CP:  1.01D+00  1.06D+00  7.49D-01  1.15D+00  1.18D+00
                    CP:  1.38D+00  2.64D+00  2.44D+00
 E= -2901.20010489124     Delta-E=       -0.000000002949 Rises=F Damp=F
 DIIS: error= 2.21D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20010489124     IErMin= 9 ErrMin= 2.21D-06
 ErrMax= 2.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-10 BMatP= 1.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.572D-03 0.961D-02 0.826D-02 0.198D-01-0.465D-01-0.340D+00
 Coeff-Com: -0.103D+01 0.465D+00 0.192D+01
 Coeff:     -0.572D-03 0.961D-02 0.826D-02 0.198D-01-0.465D-01-0.340D+00
 Coeff:     -0.103D+01 0.465D+00 0.192D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.38D-07 MaxDP=2.47D-05 DE=-2.95D-09 OVMax= 8.81D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  1.01D+00  1.06D+00  7.49D-01  1.14D+00  1.26D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  2.91D+00
 E= -2901.20010489552     Delta-E=       -0.000000004277 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20010489552     IErMin=10 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 7.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-03-0.741D-02-0.328D-02 0.611D-01 0.127D+00 0.975D-01
 Coeff-Com: -0.375D+00-0.978D+00 0.603D+00 0.148D+01
 Coeff:      0.107D-03-0.741D-02-0.328D-02 0.611D-01 0.127D+00 0.975D-01
 Coeff:     -0.375D+00-0.978D+00 0.603D+00 0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.32D-07 MaxDP=2.42D-05 DE=-4.28D-09 OVMax= 8.35D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.68D-08    CP:  1.01D+00  1.06D+00  7.50D-01  1.14D+00  1.30D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
 E= -2901.20010489744     Delta-E=       -0.000000001920 Rises=F Damp=F
 DIIS: error= 5.10D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20010489744     IErMin=11 ErrMin= 5.10D-07
 ErrMax= 5.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-11 BMatP= 2.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-03-0.469D-02-0.320D-02 0.168D-01 0.496D-01 0.113D+00
 Coeff-Com:  0.851D-01-0.413D+00-0.221D+00 0.503D+00 0.874D+00
 Coeff:      0.162D-03-0.469D-02-0.320D-02 0.168D-01 0.496D-01 0.113D+00
 Coeff:      0.851D-01-0.413D+00-0.221D+00 0.503D+00 0.874D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.78D-08 MaxDP=6.36D-06 DE=-1.92D-09 OVMax= 1.94D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.44D-08    CP:  1.01D+00  1.06D+00  7.50D-01  1.14D+00  1.31D+00
                    CP:  1.92D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.27D+00
 E= -2901.20010489766     Delta-E=       -0.000000000223 Rises=F Damp=F
 DIIS: error= 4.42D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20010489766     IErMin=12 ErrMin= 4.42D-07
 ErrMax= 4.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 6.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.734D-05 0.125D-02 0.400D-03-0.116D-01-0.254D-01-0.285D-02
 Coeff-Com:  0.853D-01 0.190D+00-0.173D+00-0.281D+00 0.896D-01 0.113D+01
 Coeff:     -0.734D-05 0.125D-02 0.400D-03-0.116D-01-0.254D-01-0.285D-02
 Coeff:      0.853D-01 0.190D+00-0.173D+00-0.281D+00 0.896D-01 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.40D-08 MaxDP=2.62D-06 DE=-2.23D-10 OVMax= 5.15D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.54D-09    CP:  1.01D+00  1.06D+00  7.50D-01  1.14D+00  1.32D+00
                    CP:  1.96D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.37D+00  1.69D+00
 E= -2901.20010489766     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 3.90D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2901.20010489766     IErMin=13 ErrMin= 3.90D-07
 ErrMax= 3.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 2.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.467D-04 0.169D-02 0.984D-03-0.816D-02-0.220D-01-0.292D-01
 Coeff-Com: -0.282D-02 0.171D+00 0.798D-02-0.217D+00-0.200D+00 0.347D+00
 Coeff-Com:  0.950D+00
 Coeff:     -0.467D-04 0.169D-02 0.984D-03-0.816D-02-0.220D-01-0.292D-01
 Coeff:     -0.282D-02 0.171D+00 0.798D-02-0.217D+00-0.200D+00 0.347D+00
 Coeff:      0.950D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=1.75D-06 DE= 4.55D-12 OVMax= 3.36D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.55D-09    CP:  1.01D+00  1.06D+00  7.50D-01  1.14D+00  1.32D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.41D+00  2.08D+00  1.53D+00
 E= -2901.20010489781     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 3.45D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20010489781     IErMin=14 ErrMin= 3.45D-07
 ErrMax= 3.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.299D-05-0.119D-02-0.309D-03 0.127D-01 0.274D-01-0.460D-03
 Coeff-Com: -0.112D+00-0.202D+00 0.223D+00 0.313D+00-0.188D+00-0.147D+01
 Coeff-Com:  0.323D+00 0.208D+01
 Coeff:     -0.299D-05-0.119D-02-0.309D-03 0.127D-01 0.274D-01-0.460D-03
 Coeff:     -0.112D+00-0.202D+00 0.223D+00 0.313D+00-0.188D+00-0.147D+01
 Coeff:      0.323D+00 0.208D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.03D-08 MaxDP=4.59D-06 DE=-1.46D-10 OVMax= 1.03D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.47D-09    CP:  1.01D+00  1.06D+00  7.50D-01  1.14D+00  1.32D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  3.00D+00  2.60D+00
                    CP:  1.50D+00  2.93D+00  3.00D+00  3.00D+00
 E= -2901.20010489790     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 2.25D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20010489790     IErMin=15 ErrMin= 2.25D-07
 ErrMax= 2.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-12 BMatP= 1.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-04-0.207D-02-0.101D-02 0.131D-01 0.328D-01 0.240D-01
 Coeff-Com: -0.526D-01-0.248D+00 0.964D-01 0.353D+00 0.103D+00-0.992D+00
 Coeff-Com: -0.767D+00 0.932D+00 0.151D+01
 Coeff:      0.385D-04-0.207D-02-0.101D-02 0.131D-01 0.328D-01 0.240D-01
 Coeff:     -0.526D-01-0.248D+00 0.964D-01 0.353D+00 0.103D+00-0.992D+00
 Coeff:     -0.767D+00 0.932D+00 0.151D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.48D-08 MaxDP=5.33D-06 DE=-9.82D-11 OVMax= 1.24D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.52D-08    CP:  1.01D+00  1.06D+00  7.50D-01  1.14D+00  1.33D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  2.93D+00
 E= -2901.20010489786     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 8.36D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2901.20010489790     IErMin=16 ErrMin= 8.36D-08
 ErrMax= 8.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 6.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-04-0.627D-03-0.399D-03 0.195D-02 0.697D-02 0.114D-01
 Coeff-Com:  0.177D-01-0.528D-01-0.339D-01 0.620D-01 0.120D+00 0.343D-01
 Coeff-Com: -0.478D+00-0.313D+00 0.755D+00 0.869D+00
 Coeff:      0.216D-04-0.627D-03-0.399D-03 0.195D-02 0.697D-02 0.114D-01
 Coeff:      0.177D-01-0.528D-01-0.339D-01 0.620D-01 0.120D+00 0.343D-01
 Coeff:     -0.478D+00-0.313D+00 0.755D+00 0.869D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=2.16D-06 DE= 4.27D-11 OVMax= 5.10D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.64D-09    CP:  1.01D+00  1.06D+00  7.50D-01  1.14D+00  1.33D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00
 E= -2901.20010489785     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 2.33D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2901.20010489790     IErMin=17 ErrMin= 2.33D-08
 ErrMax= 2.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 1.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.448D-05 0.358D-03 0.152D-03-0.275D-02-0.610D-02-0.459D-02
 Coeff-Com:  0.182D-01 0.459D-01-0.280D-01-0.733D-01 0.329D-02 0.245D+00
 Coeff-Com:  0.101D+00-0.321D+00-0.185D+00 0.171D+00 0.104D+01
 Coeff:     -0.448D-05 0.358D-03 0.152D-03-0.275D-02-0.610D-02-0.459D-02
 Coeff:      0.182D-01 0.459D-01-0.280D-01-0.733D-01 0.329D-02 0.245D+00
 Coeff:      0.101D+00-0.321D+00-0.185D+00 0.171D+00 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.31D-09 MaxDP=5.97D-07 DE= 7.28D-12 OVMax= 1.30D-06

 Error on total polarization charges =  0.01187
 SCF Done:  E(UBHandHLYP) =  -2901.20010490     A.U. after   17 cycles
            NFock= 17  Conv=0.43D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896922280305D+03 PE=-1.072190943747D+04 EE= 2.990321038737D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 22:26:57 2021, MaxMem=   805306368 cpu:      4665.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 Leave Link  701 at Thu Mar  4 22:27:05 2021, MaxMem=   805306368 cpu:        33.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 22:27:06 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 22:29:23 2021, MaxMem=   805306368 cpu:       549.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.09203479D+00-6.20548339D+00 2.43542141D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000033927    0.000032719   -0.000105001
      2        6           0.000074554   -0.000451017    0.000201812
      3        1           0.000069085   -0.000009264    0.000121285
      4        1           0.000101529   -0.000031251   -0.000117317
      5        1          -0.000022214   -0.000043593   -0.000062170
      6        1          -0.000076370   -0.000087558   -0.000012733
      7        6           0.000007945   -0.000028236    0.000040665
      8        6           0.000079353    0.000035721   -0.000004475
      9        1           0.000010017    0.000011489   -0.000013694
     10        1          -0.000032154   -0.000022481   -0.000023518
     11        1          -0.000054271    0.000010481    0.000001758
     12        6           0.000111959   -0.000012153   -0.000118142
     13        7          -0.000063831    0.000077934   -0.000047109
     14        1           0.000047494   -0.000012044   -0.000001982
     15        8          -0.000023383    0.000128766    0.000077506
     16        1           0.000048126    0.000071741    0.000032619
     17        8           0.000048261    0.000128010   -0.000020275
     18       29          -0.000015382    0.000173785    0.000021586
     19       17          -0.000106163   -0.000096883    0.000014020
     20        8           0.000161245   -0.000062311    0.000250287
     21        8           0.000006293   -0.000185067   -0.000073022
     22        1          -0.000078470   -0.000046233   -0.000036808
     23        1          -0.000042165   -0.000013465    0.000023510
     24        1           0.000036319   -0.000019942   -0.000034968
     25        1           0.000241925   -0.000247456    0.000068626
     26        1          -0.000074308   -0.000018963   -0.000007322
     27        1           0.000013863    0.000002088   -0.000107703
     28        7           0.000013240   -0.000059322    0.000160993
     29        6          -0.000323013   -0.000319084   -0.000453844
     30        8           0.000049849    0.000345605    0.000216413
     31        8          -0.000145921    0.000761009    0.000170294
     32        1          -0.000088217   -0.000161272   -0.000018779
     33        1           0.000033563    0.000043711   -0.000066420
     34        1           0.000171058    0.000125707   -0.000096999
     35        1          -0.000145889   -0.000021171    0.000020903
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000761009 RMS     0.000142586
 Leave Link  716 at Thu Mar  4 22:29:23 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000842215 RMS     0.000167482
 Search for a local minimum.
 Step number  29 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16748D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     29   26
 ITU=  0 -1 -1  0 -1  0 -1  0  0 -1  0  0  0  0  0  0  0  0  1  0
 ITU=  0  1 -1  1  1  0 -1 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.79306.
 Iteration  1 RMS(Cart)=  0.01164307 RMS(Int)=  0.00003095
 Iteration  2 RMS(Cart)=  0.00005654 RMS(Int)=  0.00000039
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000039
 ITry= 1 IFail=0 DXMaxC= 4.20D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87199   0.00002   0.00042   0.00000   0.00042   2.87241
    R2        2.04693  -0.00001  -0.00011   0.00000  -0.00011   2.04682
    R3        2.04621   0.00010  -0.00010   0.00000  -0.00010   2.04611
    R4        2.04822  -0.00003  -0.00003   0.00000  -0.00003   2.04819
    R5        2.05014   0.00010  -0.00009   0.00000  -0.00009   2.05005
    R6        2.81510   0.00004   0.00032   0.00000   0.00032   2.81541
    R7        2.86278  -0.00020   0.00040   0.00000   0.00040   2.86318
    R8        2.87821  -0.00010  -0.00010   0.00000  -0.00010   2.87810
    R9        2.05034   0.00000  -0.00001   0.00000  -0.00001   2.05033
   R10        2.05022  -0.00003  -0.00002   0.00000  -0.00002   2.05020
   R11        2.04709   0.00003  -0.00001   0.00000  -0.00001   2.04707
   R12        2.87152  -0.00010  -0.00034   0.00000  -0.00034   2.87119
   R13        2.77886   0.00031   0.00008   0.00000   0.00008   2.77895
   R14        2.05365   0.00000   0.00001   0.00000   0.00001   2.05367
   R15        2.47933   0.00005   0.00008   0.00000   0.00008   2.47940
   R16        2.27282  -0.00012  -0.00002   0.00000  -0.00002   2.27280
   R17        3.85227   0.00026   0.00065   0.00000   0.00065   3.85292
   R18        1.91034  -0.00003   0.00000   0.00000   0.00000   1.91034
   R19        1.90641  -0.00005   0.00006   0.00000   0.00006   1.90647
   R20        1.80646   0.00007  -0.00002   0.00000  -0.00002   1.80644
   R21        4.27217   0.00012   0.00055   0.00000   0.00055   4.27272
   R22        3.93175   0.00010  -0.00015   0.00000  -0.00015   3.93160
   R23        3.93822   0.00014  -0.00125   0.00000  -0.00125   3.93697
   R24        1.80711   0.00003  -0.00001   0.00000  -0.00001   1.80711
   R25        1.80636  -0.00007   0.00022   0.00000   0.00022   1.80657
   R26        1.80581   0.00002   0.00004   0.00000   0.00004   1.80585
   R27        1.81371   0.00009   0.00004   0.00000   0.00004   1.81375
   R28        3.79482   0.00037   0.00316   0.00000   0.00316   3.79798
   R29        1.91799  -0.00006   0.00009   0.00000   0.00009   1.91808
   R30        1.91892   0.00017   0.00009   0.00000   0.00009   1.91901
   R31        1.91915  -0.00006   0.00017   0.00000   0.00017   1.91932
   R32        2.26173   0.00019   0.00020   0.00000   0.00020   2.26193
   R33        2.48543  -0.00023   0.00006   0.00000   0.00006   2.48550
   R34        1.80997   0.00010  -0.00022   0.00000  -0.00022   1.80975
    A1        1.91278  -0.00010  -0.00024   0.00000  -0.00024   1.91254
    A2        1.92608  -0.00004   0.00053   0.00000   0.00053   1.92661
    A3        1.94628   0.00004   0.00054   0.00000   0.00054   1.94682
    A4        1.87211   0.00013  -0.00038   0.00000  -0.00038   1.87173
    A5        1.90807   0.00001  -0.00018   0.00000  -0.00018   1.90789
    A6        1.89690  -0.00003  -0.00030   0.00000  -0.00030   1.89660
    A7        1.92780   0.00000  -0.00005   0.00000  -0.00005   1.92774
    A8        1.92951   0.00007   0.00039   0.00000   0.00039   1.92990
    A9        1.99407  -0.00026  -0.00057   0.00000  -0.00057   1.99350
   A10        1.85603   0.00002  -0.00014   0.00000  -0.00014   1.85589
   A11        1.88354   0.00016   0.00015   0.00000   0.00015   1.88369
   A12        1.86665   0.00004   0.00026   0.00000   0.00026   1.86691
   A13        1.94373   0.00003   0.00004   0.00000   0.00004   1.94377
   A14        1.95534  -0.00003   0.00006   0.00000   0.00006   1.95540
   A15        1.90493  -0.00005  -0.00006   0.00000  -0.00006   1.90488
   A16        1.89690   0.00000   0.00003   0.00000   0.00003   1.89693
   A17        1.89721   0.00001   0.00002   0.00000   0.00002   1.89724
   A18        1.86322   0.00004  -0.00010   0.00000  -0.00010   1.86312
   A19        1.99073  -0.00027   0.00009   0.00000   0.00009   1.99082
   A20        1.96502  -0.00014   0.00007   0.00000   0.00007   1.96509
   A21        1.91045   0.00009  -0.00022   0.00000  -0.00022   1.91023
   A22        1.88130   0.00045  -0.00021   0.00000  -0.00021   1.88110
   A23        1.83539  -0.00003   0.00009   0.00000   0.00009   1.83548
   A24        1.87311  -0.00008   0.00020   0.00000   0.00020   1.87331
   A25        2.06567  -0.00023   0.00004   0.00000   0.00004   2.06571
   A26        2.13072   0.00010  -0.00047   0.00000  -0.00047   2.13025
   A27        2.08632   0.00012   0.00037   0.00000   0.00037   2.08669
   A28        1.99418   0.00075  -0.00049   0.00000  -0.00049   1.99369
   A29        1.91442  -0.00012  -0.00005   0.00000  -0.00005   1.91437
   A30        1.90709  -0.00027   0.00001   0.00000   0.00001   1.90710
   A31        1.82954  -0.00015   0.00112   0.00000   0.00112   1.83066
   A32        1.96167  -0.00033  -0.00021   0.00000  -0.00021   1.96147
   A33        1.84965   0.00008  -0.00034   0.00000  -0.00034   1.84931
   A34        1.97529   0.00006   0.00019   0.00000   0.00019   1.97547
   A35        1.54585   0.00003   0.00027   0.00000   0.00027   1.54612
   A36        1.51553   0.00029   0.00185   0.00000   0.00185   1.51738
   A37        1.59166  -0.00008  -0.00098   0.00000  -0.00098   1.59068
   A38        1.63902  -0.00027  -0.00136   0.00000  -0.00136   1.63766
   A39        1.94391  -0.00003  -0.00219   0.00000  -0.00218   1.94172
   A40        2.08992  -0.00011  -0.00322   0.00000  -0.00322   2.08670
   A41        1.86265   0.00007  -0.00021   0.00000  -0.00020   1.86245
   A42        1.98988  -0.00019  -0.00154   0.00000  -0.00154   1.98834
   A43        1.97939   0.00055  -0.00152   0.00000  -0.00151   1.97787
   A44        1.86458  -0.00019  -0.00039   0.00000  -0.00039   1.86419
   A45        2.58811   0.00084   0.00204   0.00000   0.00204   2.59015
   A46        1.93332  -0.00003   0.00001   0.00000   0.00001   1.93332
   A47        1.95297  -0.00017   0.00105   0.00000   0.00105   1.95402
   A48        1.94877   0.00007  -0.00086   0.00000  -0.00086   1.94790
   A49        1.87839   0.00010  -0.00051   0.00000  -0.00051   1.87788
   A50        1.88240  -0.00002   0.00019   0.00000   0.00019   1.88260
   A51        1.86437   0.00006   0.00012   0.00000   0.00012   1.86449
   A52        2.12948  -0.00023  -0.00039   0.00000  -0.00039   2.12909
   A53        2.05176  -0.00002  -0.00005   0.00000  -0.00005   2.05171
   A54        2.10182   0.00025   0.00046   0.00000   0.00046   2.10227
   A55        1.99659   0.00034  -0.00142   0.00000  -0.00142   1.99517
   A56        2.26158  -0.00022   0.00096   0.00000   0.00096   2.26254
   A57        2.01175  -0.00014   0.00087   0.00000   0.00087   2.01262
   A58        3.15455   0.00002   0.00049   0.00000   0.00049   3.15504
   A59        3.23068  -0.00035  -0.00235   0.00000  -0.00235   3.22833
   A60        3.05923   0.00018   0.00205   0.00000   0.00205   3.06128
   A61        3.03798   0.00008  -0.00011   0.00000  -0.00011   3.03787
    D1        1.03343   0.00006   0.00532   0.00000   0.00532   1.03876
    D2       -1.01601   0.00000   0.00530   0.00000   0.00530  -1.01071
    D3       -3.12248   0.00008   0.00507   0.00000   0.00507  -3.11742
    D4       -1.02448  -0.00001   0.00562   0.00000   0.00562  -1.01886
    D5       -3.07392  -0.00007   0.00560   0.00000   0.00560  -3.06833
    D6        1.10279   0.00000   0.00537   0.00000   0.00537   1.10815
    D7       -3.13458   0.00003   0.00528   0.00000   0.00528  -3.12930
    D8        1.09916  -0.00003   0.00526   0.00000   0.00526   1.10442
    D9       -1.00731   0.00005   0.00503   0.00000   0.00503  -1.00228
   D10        1.13198   0.00004   0.00953   0.00000   0.00953   1.14151
   D11       -0.96407   0.00005   0.00948   0.00000   0.00948  -0.95460
   D12       -3.05288   0.00004   0.00920   0.00000   0.00920  -3.04368
   D13       -0.96112  -0.00001   0.00947   0.00000   0.00947  -0.95165
   D14       -3.05718   0.00000   0.00941   0.00000   0.00941  -3.04776
   D15        1.13721  -0.00001   0.00914   0.00000   0.00914   1.14634
   D16       -2.97040  -0.00022   0.00925   0.00000   0.00925  -2.96115
   D17        1.21673  -0.00021   0.00919   0.00000   0.00919   1.22592
   D18       -0.87207  -0.00021   0.00891   0.00000   0.00891  -0.86316
   D19        2.09786  -0.00002   0.00842   0.00000   0.00842   2.10628
   D20       -1.06051   0.00016   0.00962   0.00000   0.00962  -1.05089
   D21       -2.03395  -0.00008   0.00808   0.00000   0.00808  -2.02587
   D22        1.09086   0.00010   0.00928   0.00000   0.00928   1.10014
   D23       -0.04320   0.00003   0.00811   0.00000   0.00811  -0.03509
   D24        3.08162   0.00021   0.00931   0.00000   0.00931   3.09092
   D25        1.01418   0.00014  -0.00015   0.00000  -0.00015   1.01403
   D26       -1.13677  -0.00014   0.00001   0.00000   0.00001  -1.13676
   D27        3.06468  -0.00001  -0.00013   0.00000  -0.00013   3.06455
   D28       -1.11454   0.00015  -0.00025   0.00000  -0.00025  -1.11480
   D29        3.01769  -0.00014  -0.00010   0.00000  -0.00010   3.01759
   D30        0.93596   0.00000  -0.00024   0.00000  -0.00024   0.93572
   D31        3.10892   0.00015  -0.00013   0.00000  -0.00013   3.10879
   D32        0.95797  -0.00013   0.00003   0.00000   0.00003   0.95800
   D33       -1.12376   0.00000  -0.00011   0.00000  -0.00011  -1.12388
   D34        0.75085   0.00005   0.00116   0.00000   0.00116   0.75200
   D35       -2.42399   0.00003  -0.00084   0.00000  -0.00084  -2.42483
   D36        2.94657   0.00002   0.00114   0.00000   0.00114   2.94771
   D37       -0.22827   0.00000  -0.00085   0.00000  -0.00085  -0.22912
   D38       -1.34238   0.00012   0.00132   0.00000   0.00132  -1.34106
   D39        1.76597   0.00009  -0.00068   0.00000  -0.00068   1.76529
   D40        2.76239   0.00015   0.00275   0.00000   0.00275   2.76514
   D41        0.71437  -0.00006   0.00167   0.00000   0.00167   0.71604
   D42       -1.30622   0.00006   0.00210   0.00000   0.00210  -1.30412
   D43        0.55154   0.00026   0.00274   0.00000   0.00274   0.55429
   D44       -1.49648   0.00005   0.00167   0.00000   0.00167  -1.49481
   D45        2.76612   0.00017   0.00210   0.00000   0.00210   2.76822
   D46       -1.41747   0.00012   0.00265   0.00000   0.00265  -1.41482
   D47        2.81769  -0.00009   0.00157   0.00000   0.00157   2.81926
   D48        0.79711   0.00003   0.00200   0.00000   0.00200   0.79911
   D49       -0.03954   0.00001  -0.00088   0.00000  -0.00088  -0.04042
   D50        3.13443   0.00003   0.00108   0.00000   0.00108   3.13550
   D51        1.10869  -0.00015  -0.00181   0.00000  -0.00181   1.10688
   D52       -2.14351  -0.00003  -0.00156   0.00000  -0.00156  -2.14507
   D53       -3.07834   0.00003  -0.00139   0.00000  -0.00139  -3.07973
   D54       -0.04735   0.00015  -0.00115   0.00000  -0.00115  -0.04850
   D55       -1.07737  -0.00012  -0.00125   0.00000  -0.00125  -1.07861
   D56        1.95362   0.00000  -0.00100   0.00000  -0.00100   1.95262
   D57       -2.89644  -0.00015  -0.00132   0.00000  -0.00132  -2.89776
   D58        1.19777  -0.00013   0.00393   0.00000   0.00394   1.20170
   D59        0.16201   0.00003   0.00066   0.00000   0.00065   0.16266
   D60       -2.02697   0.00005   0.00591   0.00000   0.00591  -2.02106
   D61       -0.50548  -0.00001   0.00442   0.00000   0.00442  -0.50106
   D62        1.64650  -0.00004   0.00045   0.00000   0.00045   1.64696
   D63       -2.68466   0.00008   0.01003   0.00000   0.01003  -2.67463
   D64       -0.53268   0.00004   0.00606   0.00000   0.00606  -0.52662
   D65        2.40118   0.00012   0.00532   0.00000   0.00532   2.40650
   D66       -1.74277   0.00016   0.00236   0.00000   0.00236  -1.74042
   D67       -0.65805  -0.00006   0.00327   0.00000   0.00327  -0.65478
   D68        1.48118  -0.00003   0.00031   0.00000   0.00031   1.48149
   D69        0.17975   0.00024   0.00905   0.00000   0.00905   0.18880
   D70        2.38689   0.00023   0.00572   0.00000   0.00572   2.39261
   D71       -0.08151   0.00013  -0.00884   0.00000  -0.00884  -0.09035
   D72       -3.03820   0.00030  -0.01179   0.00000  -0.01179  -3.04999
   D73       -2.99647   0.00017  -0.00463   0.00000  -0.00463  -3.00110
   D74       -0.01222   0.00000  -0.00206   0.00000  -0.00206  -0.01428
   D75        0.12862   0.00034  -0.00346   0.00000  -0.00346   0.12517
   D76        3.11288   0.00017  -0.00089   0.00000  -0.00089   3.11199
         Item               Value     Threshold  Converged?
 Maximum Force            0.000842     0.000450     NO 
 RMS     Force            0.000167     0.000300     YES
 Maximum Displacement     0.041990     0.001800     NO 
 RMS     Displacement     0.011640     0.001200     NO 
 Predicted change in Energy=-9.271286D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 22:29:23 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.859635    1.503085   -0.479489
      2          6           0       -4.104292    0.364117    0.185825
      3          1           0       -5.841106    1.598378   -0.031378
      4          1           0       -5.006162    1.294567   -1.531823
      5          1           0       -4.328591    2.442962   -0.382729
      6          1           0       -4.644728   -0.569096    0.067823
      7          6           0        3.099334    2.878597   -0.471604
      8          6           0        2.505650    1.669219    0.238719
      9          1           0        3.241874    2.685080   -1.529634
     10          1           0        4.049660    3.177173   -0.041745
     11          1           0        2.427729    3.721181   -0.359968
     12          6           0        3.340276    0.405796    0.113656
     13          7           0        1.144606    1.355645   -0.221458
     14          1           0        2.448930    1.868030    1.305625
     15          8           0        4.640913    0.501371    0.257427
     16          1           0        4.939124    1.398672    0.397841
     17          8           0        2.841911   -0.672301   -0.075720
     18         29           0        0.563580   -0.566329    0.132715
     19         17           0        0.097335   -2.742662    0.530739
     20          8           0        0.726150   -0.185308    2.171571
     21          8           0        0.229181   -0.725042   -1.917492
     22          1           0        0.528502   -1.549756   -2.296251
     23          1           0        1.091533    1.462255   -1.225325
     24          1           0        0.499584    2.029121    0.163475
     25          1           0       -0.694091   -0.626822   -2.160658
     26          1           0        0.714034   -0.996487    2.677844
     27          1           0        0.106581    0.409784    2.591012
     28          7           0       -3.988678    0.598800    1.652529
     29          6           0       -2.698693    0.158914   -0.341236
     30          8           0       -1.738053    0.233219    0.368951
     31          8           0       -2.563190   -0.125223   -1.618277
     32          1           0       -3.381050   -0.191080   -2.112153
     33          1           0       -4.902375    0.575402    2.093937
     34          1           0       -3.570056    1.500206    1.860996
     35          1           0       -3.408673   -0.105129    2.099345
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520012   0.000000
     3  H    1.083129   2.141751   0.000000
     4  H    1.082754   2.151609   1.743780   0.000000
     5  H    1.083854   2.166832   1.767617   1.760208   0.000000
     6  H    2.153990   1.084842   2.477722   2.482487   3.061933
     7  C    8.076960   7.658136   9.042357   8.326600   7.441220
     8  C    7.402085   6.737761   8.351425   7.726739   6.905920
     9  H    8.254355   7.892770   9.269639   8.364426   7.660676
    10  H    9.075778   8.628558  10.015985   9.368695   8.417270
    11  H    7.618393   7.364446   8.543295   7.907239   6.876207
    12  C    8.294239   7.445035   9.259646   8.553393   7.950344
    13  N    6.011592   5.357232   6.992511   6.289096   5.582486
    14  H    7.532260   6.816189   8.401487   7.997397   7.008272
    15  O    9.581591   8.746575  10.543222   9.843608   9.199542
    16  H    9.838511   9.104869  10.790619  10.131296   9.358973
    17  O    8.013062   7.027966   8.975118   8.220770   7.824016
    18  Cu   5.836825   4.759998   6.762609   6.103739   5.766702
    19  Cl   6.604430   5.236861   7.377377   6.826350   6.878514
    20  O    6.409352   5.251498   7.152857   6.983162   6.243610
    21  O    5.738332   4.938542   6.767872   5.624622   5.758909
    22  H    6.453873   5.593424   7.457365   6.269531   6.572268
    23  H    5.997862   5.494893   7.036016   6.107695   5.572208
    24  H    5.423223   4.895755   6.358290   5.807481   4.876564
    25  H    4.971378   4.256456   5.998092   4.762470   5.078799
    26  H    6.876221   5.592645   7.552686   7.462631   6.828249
    27  H    5.940252   4.849584   6.607924   6.627273   5.713817
    28  N    2.474227   1.489853   2.695586   3.414596   2.767445
    29  C    2.548644   1.515127   3.470278   2.834011   2.806273
    30  O    3.475153   2.376922   4.342691   3.926823   3.486958
    31  O    3.036756   2.422651   4.029117   2.826904   3.352431
    32  H    2.778849   2.472251   3.685601   2.277041   3.290428
    33  H    2.735863   2.079055   2.538633   3.697852   3.154502
    34  H    2.672246   2.093396   2.957767   3.689974   2.549209
    35  H    3.367793   2.089410   3.654948   4.206721   3.674195
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.494001   0.000000
     8  C    7.494476   1.523027   0.000000
     9  H    8.679863   1.084986   2.168195   0.000000
    10  H    9.467783   1.084918   2.176362   1.763091   0.000000
    11  H    8.283062   1.083265   2.138935   1.761947   1.740078
    12  C    8.044426   2.552513   1.519368   2.811622   2.864944
    13  N    6.107757   2.490565   1.470555   2.806645   3.433599
    14  H    7.602086   2.145417   1.086753   3.055328   2.468116
    15  O    9.349062   2.925603   2.433838   3.149521   2.756628
    16  H    9.789343   2.516136   2.453632   2.872397   2.036528
    17  O    7.488726   3.582160   2.386349   3.680468   4.034633
    18  Cu   5.208712   4.320042   2.963199   4.528611   5.118300
    19  Cl   5.236969   6.450988   5.034874   6.602549   7.140943
    20  O    5.780950   4.691043   3.215868   5.316664   5.220226
    21  O    5.265053   4.828518   3.945130   4.566803   5.774234
    22  H    5.771728   5.435883   4.549394   5.087624   6.310722
    23  H    6.221198   2.570094   2.045968   2.492362   3.618331
    24  H    5.764011   2.807781   2.039484   3.288929   3.736734
    25  H    4.536187   5.434237   4.611633   5.182538   6.439204
    26  H    5.975885   5.533981   4.033015   6.135697   5.995165
    27  H    5.468055   4.942795   3.588174   5.655683   5.489783
    28  N    2.075012   7.742695   6.732084   8.170656   8.610079
    29  C    2.117635   6.405528   5.450005   6.563851   7.398639
    30  O    3.030371   5.577173   4.481972   5.866508   6.506393
    31  O    2.715282   6.511679   5.688725   6.450149   7.557847
    32  H    2.547955   7.355929   6.606099   7.243945   8.417076
    33  H    2.341239   8.712867   7.714734   9.160230   9.563958
    34  H    2.941497   7.198732   6.290831   7.700824   8.030736
    35  H    2.422845   7.607007   6.448989   8.073694   8.425230
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471143   0.000000
    13  N    2.694689   2.415674   0.000000
    14  H    2.491750   2.086484   2.072627   0.000000
    15  O    3.955570   1.312044   3.630878   2.787699   0.000000
    16  H    3.503630   1.903386   3.844964   2.691734   0.955927
    17  O    4.422106   1.202715   2.648519   2.918189   2.173683
    18  Cu   4.701120   2.942012   2.038875   3.294900   4.216655
    19  Cl   6.928590   4.539099   4.296359   5.233443   5.589503
    20  O    4.956280   3.379064   2.876844   2.816741   4.411444
    21  O    5.198884   3.883719   2.836159   4.694656   5.069294
    22  H    5.927818   4.187829   3.622942   5.323797   5.257406
    23  H    2.763514   2.822378   1.010907   2.900498   3.964839
    24  H    2.618168   3.272185   1.008859   2.265040   4.415139
    25  H    5.647422   4.744989   3.327383   5.302639   5.965083
    26  H    5.866978   3.929199   3.758174   3.619158   4.849987
    27  H    5.006132   4.073585   3.143586   3.043895   5.100409
    28  N    7.414155   7.491258   5.516815   6.570699   8.742176
    29  C    6.242620   6.061107   4.027091   5.668443   7.371939
    30  O    5.481873   5.087669   3.149308   4.591382   6.385573
    31  O    6.425530   6.175150   4.229873   6.135438   7.470607
    32  H    7.219269   7.105400   5.142825   7.064687   8.393228
    33  H    8.345538   8.478890   6.521949   7.505599   9.718673
    34  H    6.770438   7.211354   5.156118   6.055735   8.425504
    35  H    7.399490   7.053532   5.315293   6.231762   8.279875
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985212   0.000000
    18  Cu   4.803843   2.290299   0.000000
    19  Cl   6.372694   3.490972   2.261025   0.000000
    20  O    4.837795   3.124727   2.080515   3.102869   0.000000
    21  O    5.661669   3.197072   2.083353   3.175219   4.154363
    22  H    5.950206   3.324538   2.620731   3.098517   4.675705
    23  H    4.176442   2.990275   2.497631   4.664067   3.793003
    24  H    4.490202   3.583489   2.596421   4.802771   2.997913
    25  H    6.510119   4.105161   2.616286   3.513795   4.580418
    26  H    5.365313   3.495007   2.585606   2.835402   0.956279
    27  H    5.398274   3.970440   2.684189   3.765996   0.955998
    28  N    9.050950   7.159574   4.938665   5.396229   4.807685
    29  C    7.772997   5.608896   3.375356   4.122773   4.261718
    30  O    6.778186   4.689752   2.447978   3.500099   3.081704
    31  O    7.916546   5.647468   3.610711   4.306699   5.018597
    32  H    8.834743   6.565355   4.554157   5.059112   5.934595
    33  H   10.020460   8.138683   5.918328   6.200826   5.680230
    34  H    8.634656   7.041590   4.934011   5.763790   4.625452
    35  H    8.651141   6.642469   4.456359   4.659313   4.136231
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955616   0.000000
    23  H    2.450922   3.245935   0.000000
    24  H    3.462508   4.342747   1.612609   0.000000
    25  H    0.959795   1.537831   2.903023   3.725653   0.000000
    26  H    4.628810   5.008209   4.628461   3.939841   5.052779
    27  H    4.650750   5.282344   4.079492   2.944425   4.928894
    28  N    5.682249   6.372917   5.902216   4.940405   5.186218
    29  C    3.440699   4.142031   4.104403   3.739169   2.818884
    30  O    3.164822   3.926776   3.472578   2.876543   2.868528
    31  O    2.871697   3.470950   4.003935   4.146857   2.009803
    32  H    3.654692   4.143004   4.850152   5.016681   2.722494
    33  H    6.641957   7.299622   6.908759   5.917867   6.103818
    34  H    5.801975   6.586589   5.590817   4.441092   5.382298
    35  H    5.454654   6.075323   5.810506   4.855624   5.078262
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534320   0.000000
    28  N    5.070672   4.205666   0.000000
    29  C    4.700692   4.065781   2.415090   0.000000
    30  O    3.585512   2.893338   2.616589   1.196961   0.000000
    31  O    5.473204   5.013185   3.640660   1.315268   2.181378
    32  H    6.353146   5.885947   3.894349   1.929832   3.005885
    33  H    5.861386   5.036284   1.015003   3.310551   3.620167
    34  H    5.025350   3.903794   1.015498   2.721795   2.680987
    35  H    4.257452   3.586626   1.015661   2.555430   2.428933
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957677   0.000000
    33  H    4.443332   4.537964   0.000000
    34  H    3.970031   4.322278   1.638475   0.000000
    35  H    3.812605   4.212465   1.641432   1.630937   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.18D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.810303   -1.679405   -0.304329
      2          6           0        4.086656   -0.435700    0.185538
      3          1           0        5.786452   -1.738468    0.161303
      4          1           0        4.967727   -1.627339   -1.374311
      5          1           0        4.250763   -2.580000   -0.079426
      6          1           0        4.655477    0.455002   -0.059360
      7          6           0       -3.186445   -2.806912   -0.170004
      8          6           0       -2.559770   -1.526499    0.366125
      9          1           0       -3.318379   -2.762065   -1.246004
     10          1           0       -4.147238   -3.013325    0.289688
     11          1           0       -2.541029   -3.644224    0.066238
     12          6           0       -3.355394   -0.269980    0.055288
     13          7           0       -1.187862   -1.321553   -0.122137
     14          1           0       -2.513815   -1.572814    1.450917
     15          8           0       -4.658947   -0.306096    0.199879
     16          1           0       -4.984674   -1.165142    0.463956
     17          8           0       -2.823943    0.755122   -0.281238
     18         29           0       -0.550788    0.613495   -0.040037
     19         17           0       -0.020975    2.809795    0.048273
     20          8           0       -0.733838    0.531811    2.030799
     21          8           0       -0.202635    0.468604   -2.088977
     22          1           0       -0.475288    1.239307   -2.583832
     23          1           0       -1.133556   -1.571630   -1.100116
     24          1           0       -0.565140   -1.951835    0.360314
     25          1           0        0.718333    0.309835   -2.307652
     26          1           0       -0.699547    1.406154    2.416571
     27          1           0       -0.134349   -0.015260    2.536029
     28          7           0        3.957496   -0.455506    1.669650
     29          6           0        2.690236   -0.266769   -0.377566
     30          8           0        1.724641   -0.211049    0.327585
     31          8           0        2.569041   -0.163682   -1.683174
     32          1           0        3.390704   -0.192769   -2.174263
     33          1           0        4.869509   -0.396118    2.111167
     34          1           0        3.510987   -1.305402    2.000622
     35          1           0        3.396974    0.321534    2.006684
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6000256      0.2196589      0.1954132
 Leave Link  202 at Thu Mar  4 22:29:23 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1933.2700886894 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2626
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     152
 GePol: Fraction of low-weight points (<1% of avg)   =       5.79%
 GePol: Cavity surface area                          =    349.115 Ang**2
 GePol: Cavity volume                                =    366.146 Ang**3
 Leave Link  301 at Thu Mar  4 22:29:23 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.93D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 22:29:24 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 22:29:24 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000709   -0.000048    0.000218 Ang=   0.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.002755    0.000179   -0.000832 Ang=  -0.33 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.07D-01
 Max alpha theta=  0.441 degrees.
 Max  beta theta=  0.443 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Mar  4 22:29:26 2021, MaxMem=   805306368 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20687628.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for    602.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.23D-15 for   1981    489.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for    630.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.53D-09 for   2297   2284.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.55D-15 for    602.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.92D-15 for   1984    479.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    640.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.03D-16 for   2624   2507.
 E= -2901.20011237566    
 DIIS: error= 2.25D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20011237566     IErMin= 1 ErrMin= 2.25D-06
 ErrMax= 2.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-09 BMatP= 7.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   104.386 Goal=   None    Shift=    0.000
 Gap=   323.318 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=1.80D-04              OVMax= 1.46D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  1.00D+00
 E= -2901.20011237811     Delta-E=       -0.000000002454 Rises=F Damp=F
 DIIS: error= 4.19D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20011237811     IErMin= 2 ErrMin= 4.19D-07
 ErrMax= 4.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-10 BMatP= 7.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.228D-01 0.977D+00
 Coeff:      0.228D-01 0.977D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.22D-08 MaxDP=5.72D-06 DE=-2.45D-09 OVMax= 3.38D-06

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.65D-08    CP:  1.00D+00  1.05D+00
 E= -2901.20011237813     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 3.99D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20011237813     IErMin= 3 ErrMin= 3.99D-07
 ErrMax= 3.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-10 BMatP= 3.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.317D-01 0.552D+00 0.480D+00
 Coeff:     -0.317D-01 0.552D+00 0.480D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.50D-08 MaxDP=7.67D-06 DE=-1.64D-11 OVMax= 2.17D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.00D-08    CP:  1.00D+00  1.06D+00  7.30D-01
 E= -2901.20011237829     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 3.60D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20011237829     IErMin= 4 ErrMin= 3.60D-07
 ErrMax= 3.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 3.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.965D-02 0.101D+00 0.131D+00 0.777D+00
 Coeff:     -0.965D-02 0.101D+00 0.131D+00 0.777D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.56D-09 MaxDP=5.67D-07 DE=-1.56D-10 OVMax= 1.34D-06

 Error on total polarization charges =  0.01187
 SCF Done:  E(UBHandHLYP) =  -2901.20011238     A.U. after    4 cycles
            NFock=  4  Conv=0.66D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896920145838D+03 PE=-1.072150320467D+04 EE= 2.990112857768D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 22:34:19 2021, MaxMem=   805306368 cpu:      1172.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 Leave Link  701 at Thu Mar  4 22:34:28 2021, MaxMem=   805306368 cpu:        33.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 22:34:28 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 22:36:45 2021, MaxMem=   805306368 cpu:       548.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.11597855D+00-6.24041165D+00 2.42068644D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000074317    0.000021811    0.000019966
      2        6           0.000118091   -0.000283863   -0.000028088
      3        1           0.000039116   -0.000018793    0.000074358
      4        1           0.000102793   -0.000101845   -0.000097301
      5        1          -0.000011474   -0.000046245    0.000036991
      6        1          -0.000018321   -0.000082986   -0.000095375
      7        6          -0.000001769    0.000003886    0.000010609
      8        6           0.000074623    0.000136596   -0.000089402
      9        1           0.000001547    0.000014184   -0.000016640
     10        1          -0.000011661   -0.000013439   -0.000014387
     11        1          -0.000038344    0.000019561   -0.000007759
     12        6           0.000065970   -0.000033039    0.000184692
     13        7          -0.000081497    0.000086506   -0.000011707
     14        1           0.000021349   -0.000044655   -0.000001226
     15        8          -0.000059503    0.000048135   -0.000022344
     16        1           0.000011522    0.000063029    0.000003134
     17        8           0.000146118    0.000027118   -0.000100371
     18       29          -0.000049598    0.000185305    0.000013569
     19       17          -0.000042513   -0.000097638    0.000017220
     20        8           0.000047822    0.000050458    0.000194686
     21        8          -0.000044607   -0.000151789   -0.000043452
     22        1          -0.000062905   -0.000033000   -0.000044187
     23        1          -0.000018252   -0.000038686   -0.000002547
     24        1           0.000020744   -0.000028465   -0.000004870
     25        1           0.000246355   -0.000210627    0.000030661
     26        1          -0.000067462   -0.000037040    0.000028477
     27        1           0.000107919   -0.000063603   -0.000116963
     28        7          -0.000017895   -0.000133817    0.000168188
     29        6          -0.000391234   -0.000206523   -0.000433582
     30        8           0.000017142    0.000304286    0.000024265
     31        8           0.000195590    0.000659553    0.000381532
     32        1          -0.000233471   -0.000106315    0.000043030
     33        1           0.000008027    0.000046498   -0.000030637
     34        1           0.000167653    0.000024638   -0.000116834
     35        1          -0.000167554    0.000040802    0.000046295
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000659553 RMS     0.000132799
 Leave Link  716 at Thu Mar  4 22:36:45 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000967565 RMS     0.000159593
 Search for a local minimum.
 Step number  30 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15959D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     26   29   30
 ITU=  0  0 -1 -1  0 -1  0 -1  0  0 -1  0  0  0  0  0  0  0  0  1
 ITU=  0  0  1 -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00001   0.00139   0.00367   0.00445   0.00463
     Eigenvalues ---    0.00516   0.00608   0.00814   0.00856   0.01060
     Eigenvalues ---    0.01374   0.01574   0.01784   0.01855   0.02272
     Eigenvalues ---    0.02584   0.02692   0.02806   0.03041   0.03643
     Eigenvalues ---    0.03886   0.04131   0.04749   0.04874   0.05003
     Eigenvalues ---    0.05441   0.05491   0.05575   0.05590   0.05776
     Eigenvalues ---    0.05824   0.06149   0.06266   0.06571   0.08431
     Eigenvalues ---    0.08724   0.09263   0.09975   0.11681   0.11753
     Eigenvalues ---    0.12184   0.12497   0.12921   0.13524   0.13782
     Eigenvalues ---    0.15092   0.15303   0.15858   0.15932   0.15965
     Eigenvalues ---    0.15998   0.16009   0.16066   0.16138   0.16548
     Eigenvalues ---    0.16732   0.16809   0.17133   0.17713   0.18283
     Eigenvalues ---    0.18920   0.19852   0.20816   0.23930   0.24462
     Eigenvalues ---    0.25333   0.26631   0.29301   0.30070   0.30328
     Eigenvalues ---    0.31926   0.34267   0.34450   0.35188   0.35326
     Eigenvalues ---    0.35401   0.35425   0.35561   0.35569   0.35592
     Eigenvalues ---    0.35833   0.38681   0.44703   0.45429   0.45812
     Eigenvalues ---    0.46125   0.48128   0.54615   0.56208   0.56223
     Eigenvalues ---    0.56344   0.56410   0.59873   0.62846   0.64950
     Eigenvalues ---    0.79453   1.04210   1.04347   1.70875
 Eigenvalue     1 is   1.23D-05 Eigenvector:
                          D8        D2        D7        D1        D5
   1                   -0.27394  -0.27388  -0.26359  -0.26353  -0.26270
                          D4        D9        D3        D6        D71
   1                   -0.25235  -0.25016  -0.25010  -0.23892   0.18822
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29
 RFO step:  Lambda=-7.73540125D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  7.48D-06 SmlDif=  1.00D-05
 RMS Error=  0.5425949792D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.33476    0.66524
 Iteration  1 RMS(Cart)=  0.05429840 RMS(Int)=  0.00106776
 Iteration  2 RMS(Cart)=  0.00160525 RMS(Int)=  0.00001794
 Iteration  3 RMS(Cart)=  0.00000214 RMS(Int)=  0.00001787
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001787
 ITry= 1 IFail=0 DXMaxC= 2.87D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87241  -0.00010  -0.00028   0.00354   0.00326   2.87567
    R2        2.04682  -0.00001   0.00007  -0.00067  -0.00060   2.04622
    R3        2.04611   0.00009   0.00007   0.00069   0.00075   2.04686
    R4        2.04819  -0.00002   0.00002  -0.00021  -0.00018   2.04800
    R5        2.05005   0.00008   0.00006   0.00132   0.00137   2.05143
    R6        2.81541   0.00007  -0.00021  -0.00127  -0.00148   2.81393
    R7        2.86318  -0.00020  -0.00027   0.00146   0.00120   2.86437
    R8        2.87810  -0.00003   0.00007  -0.00155  -0.00148   2.87662
    R9        2.05033   0.00001   0.00001  -0.00031  -0.00030   2.05003
   R10        2.05020  -0.00001   0.00001  -0.00031  -0.00030   2.04990
   R11        2.04707   0.00002   0.00001  -0.00028  -0.00027   2.04681
   R12        2.87119   0.00006   0.00022  -0.00050  -0.00027   2.87091
   R13        2.77895   0.00024  -0.00006   0.00024   0.00019   2.77913
   R14        2.05367  -0.00001  -0.00001   0.00046   0.00045   2.05411
   R15        2.47940  -0.00004  -0.00005   0.00047   0.00042   2.47983
   R16        2.27280  -0.00005   0.00001   0.00004   0.00006   2.27286
   R17        3.85292   0.00013  -0.00043  -0.00477  -0.00520   3.84771
   R18        1.91034   0.00000   0.00000  -0.00031  -0.00031   1.91003
   R19        1.90647  -0.00004  -0.00004  -0.00008  -0.00012   1.90635
   R20        1.80644   0.00004   0.00002   0.00005   0.00006   1.80650
   R21        4.27272   0.00011  -0.00037  -0.00406  -0.00443   4.26829
   R22        3.93160   0.00009   0.00010  -0.00471  -0.00461   3.92699
   R23        3.93697   0.00010   0.00083   0.00261   0.00344   3.94041
   R24        1.80711   0.00006   0.00000  -0.00012  -0.00011   1.80699
   R25        1.80657  -0.00017  -0.00014  -0.00040  -0.00054   1.80603
   R26        1.80585   0.00002  -0.00003   0.00103   0.00100   1.80686
   R27        1.81375   0.00003  -0.00002  -0.00029  -0.00031   1.81344
   R28        3.79798   0.00033  -0.00210  -0.01967  -0.02177   3.77621
   R29        1.91808  -0.00002  -0.00006   0.00008   0.00002   1.91810
   R30        1.91901   0.00008  -0.00006   0.00123   0.00117   1.92018
   R31        1.91932  -0.00011  -0.00012   0.00078   0.00066   1.91998
   R32        2.26193   0.00005  -0.00013  -0.00259  -0.00272   2.25920
   R33        2.48550  -0.00044  -0.00004   0.00348   0.00344   2.48893
   R34        1.80975   0.00019   0.00015  -0.00051  -0.00036   1.80939
    A1        1.91254  -0.00004   0.00016  -0.00048  -0.00032   1.91222
    A2        1.92661  -0.00013  -0.00035   0.00167   0.00131   1.92792
    A3        1.94682  -0.00002  -0.00036   0.00317   0.00281   1.94963
    A4        1.87173   0.00012   0.00025  -0.00277  -0.00251   1.86922
    A5        1.90789   0.00001   0.00012  -0.00185  -0.00173   1.90616
    A6        1.89660   0.00006   0.00020   0.00000   0.00020   1.89680
    A7        1.92774   0.00001   0.00004   0.00395   0.00401   1.93175
    A8        1.92990  -0.00004  -0.00026   0.00055   0.00026   1.93016
    A9        1.99350  -0.00014   0.00038  -0.01104  -0.01066   1.98285
   A10        1.85589   0.00004   0.00010  -0.00054  -0.00045   1.85544
   A11        1.88369   0.00004  -0.00010   0.00835   0.00827   1.89195
   A12        1.86691   0.00010  -0.00017  -0.00060  -0.00080   1.86610
   A13        1.94377   0.00002  -0.00003   0.00000  -0.00002   1.94374
   A14        1.95540  -0.00003  -0.00004  -0.00112  -0.00116   1.95423
   A15        1.90488  -0.00001   0.00004  -0.00013  -0.00009   1.90478
   A16        1.89693   0.00000  -0.00002   0.00017   0.00015   1.89708
   A17        1.89724   0.00000  -0.00002   0.00057   0.00055   1.89779
   A18        1.86312   0.00002   0.00007   0.00058   0.00065   1.86376
   A19        1.99082  -0.00021  -0.00006  -0.00062  -0.00068   1.99014
   A20        1.96509  -0.00014  -0.00004   0.00015   0.00010   1.96519
   A21        1.91023   0.00010   0.00015  -0.00338  -0.00323   1.90700
   A22        1.88110   0.00038   0.00014  -0.00010   0.00003   1.88113
   A23        1.83548  -0.00005  -0.00006   0.00259   0.00253   1.83801
   A24        1.87331  -0.00007  -0.00013   0.00169   0.00156   1.87486
   A25        2.06571  -0.00020  -0.00002   0.00088   0.00083   2.06654
   A26        2.13025   0.00024   0.00031  -0.00180  -0.00151   2.12874
   A27        2.08669  -0.00004  -0.00025   0.00046   0.00018   2.08688
   A28        1.99369   0.00055   0.00033  -0.00182  -0.00149   1.99220
   A29        1.91437  -0.00010   0.00004   0.00264   0.00268   1.91704
   A30        1.90710  -0.00018  -0.00001  -0.00049  -0.00050   1.90660
   A31        1.83066  -0.00014  -0.00075   0.00023  -0.00051   1.83015
   A32        1.96147  -0.00023   0.00014  -0.00072  -0.00059   1.96088
   A33        1.84931   0.00008   0.00023   0.00051   0.00074   1.85005
   A34        1.97547   0.00000  -0.00012   0.00138   0.00126   1.97673
   A35        1.54612   0.00009  -0.00018  -0.00691  -0.00706   1.53906
   A36        1.51738   0.00004  -0.00123  -0.00401  -0.00522   1.51216
   A37        1.59068  -0.00006   0.00065   0.00446   0.00512   1.59579
   A38        1.63766  -0.00009   0.00091   0.00464   0.00554   1.64319
   A39        1.94172  -0.00001   0.00145   0.00376   0.00514   1.94686
   A40        2.08670  -0.00006   0.00214   0.00533   0.00741   2.09411
   A41        1.86245   0.00003   0.00013   0.00571   0.00574   1.86819
   A42        1.98834  -0.00011   0.00102   0.00143   0.00244   1.99078
   A43        1.97787   0.00065   0.00101   0.00160   0.00259   1.98047
   A44        1.86419  -0.00030   0.00026   0.00235   0.00257   1.86677
   A45        2.59015   0.00097  -0.00136  -0.00332  -0.00468   2.58547
   A46        1.93332   0.00000   0.00000   0.00561   0.00560   1.93893
   A47        1.95402  -0.00019  -0.00070  -0.00133  -0.00203   1.95199
   A48        1.94790   0.00014   0.00057   0.00164   0.00221   1.95011
   A49        1.87788   0.00009   0.00034  -0.00397  -0.00362   1.87425
   A50        1.88260  -0.00005  -0.00013  -0.00074  -0.00088   1.88172
   A51        1.86449   0.00002  -0.00008  -0.00165  -0.00172   1.86276
   A52        2.12909   0.00004   0.00026   0.00496   0.00521   2.13430
   A53        2.05171  -0.00024   0.00003  -0.00410  -0.00408   2.04763
   A54        2.10227   0.00020  -0.00030  -0.00099  -0.00131   2.10096
   A55        1.99517   0.00060   0.00094   0.00077   0.00171   1.99688
   A56        2.26254  -0.00023  -0.00064  -0.00325  -0.00389   2.25865
   A57        2.01262  -0.00042  -0.00058   0.00197   0.00139   2.01401
   A58        3.15504  -0.00005  -0.00032   0.00063   0.00032   3.15535
   A59        3.22833  -0.00015   0.00156   0.00910   0.01065   3.23899
   A60        3.06128   0.00006  -0.00136   0.01452   0.01316   3.07443
   A61        3.03787   0.00009   0.00007   0.00317   0.00314   3.04101
    D1        1.03876   0.00004  -0.00354  -0.07370  -0.07724   0.96152
    D2       -1.01071   0.00001  -0.00352  -0.07581  -0.07933  -1.09004
    D3       -3.11742   0.00000  -0.00337  -0.06767  -0.07105   3.09472
    D4       -1.01886  -0.00001  -0.00374  -0.07102  -0.07476  -1.09362
    D5       -3.06833  -0.00004  -0.00372  -0.07313  -0.07685   3.13801
    D6        1.10815  -0.00005  -0.00357  -0.06500  -0.06857   1.03958
    D7       -3.12930   0.00001  -0.00352  -0.07428  -0.07779   3.07610
    D8        1.10442  -0.00002  -0.00350  -0.07639  -0.07988   1.02454
    D9       -1.00228  -0.00002  -0.00334  -0.06825  -0.07161  -1.07389
   D10        1.14151  -0.00003  -0.00634  -0.03875  -0.04510   1.09642
   D11       -0.95460  -0.00002  -0.00630  -0.03666  -0.04296  -0.99756
   D12       -3.04368  -0.00001  -0.00612  -0.03478  -0.04089  -3.08456
   D13       -0.95165  -0.00004  -0.00630  -0.04349  -0.04980  -1.00145
   D14       -3.04776  -0.00003  -0.00626  -0.04140  -0.04766  -3.09542
   D15        1.14634  -0.00002  -0.00608  -0.03951  -0.04559   1.10076
   D16       -2.96115  -0.00016  -0.00615  -0.05252  -0.05867  -3.01983
   D17        1.22592  -0.00014  -0.00611  -0.05042  -0.05654   1.16938
   D18       -0.86316  -0.00013  -0.00593  -0.04854  -0.05447  -0.91762
   D19        2.10628  -0.00003  -0.00560   0.02743   0.02185   2.12813
   D20       -1.05089   0.00001  -0.00640   0.01778   0.01138  -1.03951
   D21       -2.02587  -0.00008  -0.00537   0.03127   0.02590  -1.99998
   D22        1.10014  -0.00005  -0.00617   0.02162   0.01543   1.11557
   D23       -0.03509   0.00003  -0.00539   0.03434   0.02895  -0.00614
   D24        3.09092   0.00007  -0.00619   0.02470   0.01849   3.10941
   D25        1.01403   0.00012   0.00010   0.00085   0.00095   1.01498
   D26       -1.13676  -0.00012  -0.00001   0.00136   0.00136  -1.13541
   D27        3.06455  -0.00001   0.00009   0.00142   0.00151   3.06606
   D28       -1.11480   0.00013   0.00017   0.00143   0.00160  -1.11320
   D29        3.01759  -0.00010   0.00007   0.00194   0.00200   3.01960
   D30        0.93572   0.00000   0.00016   0.00200   0.00216   0.93788
   D31        3.10879   0.00012   0.00008   0.00148   0.00156   3.11035
   D32        0.95800  -0.00011  -0.00002   0.00199   0.00197   0.95997
   D33       -1.12388  -0.00001   0.00007   0.00205   0.00212  -1.12175
   D34        0.75200   0.00000  -0.00077   0.02228   0.02151   0.77351
   D35       -2.42483   0.00006   0.00056   0.00715   0.00771  -2.41713
   D36        2.94771  -0.00004  -0.00076   0.02195   0.02118   2.96889
   D37       -0.22912   0.00003   0.00057   0.00681   0.00738  -0.22174
   D38       -1.34106   0.00003  -0.00088   0.02506   0.02418  -1.31688
   D39        1.76529   0.00009   0.00045   0.00992   0.01038   1.77567
   D40        2.76514   0.00006  -0.00183   0.01326   0.01143   2.77657
   D41        0.71604  -0.00004  -0.00111   0.01230   0.01119   0.72722
   D42       -1.30412   0.00003  -0.00140   0.01048   0.00908  -1.29503
   D43        0.55429   0.00015  -0.00182   0.01404   0.01221   0.56650
   D44       -1.49481   0.00004  -0.00111   0.01307   0.01196  -1.48285
   D45        2.76822   0.00011  -0.00139   0.01125   0.00986   2.77808
   D46       -1.41482   0.00006  -0.00176   0.01029   0.00853  -1.40630
   D47        2.81926  -0.00004  -0.00105   0.00932   0.00828   2.82754
   D48        0.79911   0.00002  -0.00133   0.00751   0.00617   0.80528
   D49       -0.04042   0.00004   0.00059  -0.00515  -0.00457  -0.04499
   D50        3.13550  -0.00004  -0.00072   0.00964   0.00893  -3.13875
   D51        1.10688  -0.00008   0.00120   0.00295   0.00413   1.11101
   D52       -2.14507   0.00003   0.00104   0.00651   0.00757  -2.13750
   D53       -3.07973   0.00001   0.00093   0.00533   0.00623  -3.07349
   D54       -0.04850   0.00012   0.00076   0.00889   0.00968  -0.03882
   D55       -1.07861  -0.00009   0.00083   0.00572   0.00653  -1.07209
   D56        1.95262   0.00002   0.00067   0.00928   0.00997   1.96259
   D57       -2.89776  -0.00008   0.00088  -0.00812  -0.00722  -2.90499
   D58        1.20170  -0.00006  -0.00262  -0.02466  -0.02727   1.17443
   D59        0.16266  -0.00001  -0.00044   0.00625   0.00584   0.16850
   D60       -2.02106   0.00001  -0.00393  -0.01028  -0.01421  -2.03527
   D61       -0.50106  -0.00004  -0.00294  -0.03054  -0.03349  -0.53455
   D62        1.64696   0.00000  -0.00030  -0.01945  -0.01971   1.62725
   D63       -2.67463  -0.00001  -0.00667  -0.05005  -0.05679  -2.73142
   D64       -0.52662   0.00003  -0.00403  -0.03896  -0.04301  -0.56962
   D65        2.40650   0.00002  -0.00354  -0.01992  -0.02344   2.38306
   D66       -1.74042   0.00005  -0.00157  -0.01434  -0.01591  -1.75633
   D67       -0.65478  -0.00004  -0.00218  -0.03444  -0.03659  -0.69137
   D68        1.48149  -0.00001  -0.00021  -0.02886  -0.02907   1.45243
   D69        0.18880  -0.00004  -0.00602  -0.03074  -0.03676   0.15204
   D70        2.39261   0.00005  -0.00380  -0.02602  -0.02983   2.36278
   D71       -0.09035  -0.00015   0.00588   0.04892   0.05481  -0.03554
   D72       -3.04999   0.00024   0.00784   0.05221   0.06005  -2.98994
   D73       -3.00110   0.00037   0.00308   0.01968   0.02275  -2.97835
   D74       -0.01428   0.00005   0.00137   0.01633   0.01769   0.00341
   D75        0.12517   0.00041   0.00230   0.01025   0.01256   0.13773
   D76        3.11199   0.00009   0.00059   0.00690   0.00750   3.11948
         Item               Value     Threshold  Converged?
 Maximum Force            0.000968     0.000450     NO 
 RMS     Force            0.000160     0.000300     YES
 Maximum Displacement     0.286695     0.001800     NO 
 RMS     Displacement     0.054562     0.001200     NO 
 Predicted change in Energy=-2.930745D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 22:36:45 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.911416    1.428603   -0.490491
      2          6           0       -4.109027    0.334650    0.198800
      3          1           0       -5.917642    1.446666   -0.090906
      4          1           0       -4.993656    1.226502   -1.551439
      5          1           0       -4.457100    2.403448   -0.357064
      6          1           0       -4.612323   -0.623178    0.110936
      7          6           0        3.143814    2.865760   -0.456450
      8          6           0        2.533869    1.656675    0.238750
      9          1           0        3.274329    2.686938   -1.518447
     10          1           0        4.102937    3.138430   -0.029325
     11          1           0        2.489113    3.718565   -0.325129
     12          6           0        3.345291    0.381294    0.086983
     13          7           0        1.164224    1.374418   -0.216471
     14          1           0        2.489317    1.842894    1.308742
     15          8           0        4.646203    0.446403    0.246477
     16          1           0        4.962409    1.333404    0.411105
     17          8           0        2.825669   -0.682762   -0.123672
     18         29           0        0.547642   -0.534614    0.131695
     19         17           0        0.012394   -2.692836    0.528212
     20          8           0        0.724267   -0.150265    2.166262
     21          8           0        0.217506   -0.672306   -1.922571
     22          1           0        0.520113   -1.491433   -2.312031
     23          1           0        1.106047    1.486787   -1.219264
     24          1           0        0.535595    2.058344    0.176902
     25          1           0       -0.704030   -0.568676   -2.169399
     26          1           0        0.692559   -0.956166    2.679952
     27          1           0        0.135335    0.473609    2.587363
     28          7           0       -3.989982    0.612260    1.656910
     29          6           0       -2.699516    0.185578   -0.338400
     30          8           0       -1.735145    0.295572    0.359566
     31          8           0       -2.567159   -0.103743   -1.616482
     32          1           0       -3.386258   -0.193470   -2.104140
     33          1           0       -4.900932    0.610791    2.104592
     34          1           0       -3.565172    1.517799    1.835869
     35          1           0       -3.412159   -0.079602    2.125658
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521736   0.000000
     3  H    1.082814   2.142801   0.000000
     4  H    1.083153   2.154369   1.742234   0.000000
     5  H    1.083756   2.170268   1.766197   1.760575   0.000000
     6  H    2.158929   1.085569   2.455372   2.515993   3.066525
     7  C    8.182500   7.709707   9.179185   8.372849   7.615610
     8  C    7.484389   6.773287   8.460545   7.749417   7.055942
     9  H    8.345449   7.937011   9.384481   8.396043   7.823310
    10  H    9.186661   8.680414  10.162572   9.419146   8.597782
    11  H    7.748490   7.433764   8.711482   7.981607   7.069685
    12  C    8.342874   7.455303   9.325695   8.540307   8.072397
    13  N    6.082057   5.390801   7.083347   6.302658   5.716463
    14  H    7.627563   6.858929   8.531879   8.034641   7.165322
    15  O    9.636177   8.756073  10.616458   9.837070   9.330832
    16  H    9.915360   9.128721  10.892216  10.148214   9.511164
    17  O    8.028380   7.016347   8.998945   8.174695   7.913146
    18  Cu   5.834607   4.737582   6.765716   6.053135   5.823962
    19  Cl   6.501378   5.124481   7.258383   6.689298   6.836096
    20  O    6.427448   5.240877   7.194440   6.957833   6.303586
    21  O    5.724553   4.922709   6.744262   5.558724   5.810595
    22  H    6.430095   5.573849   7.416907   6.194136   6.615485
    23  H    6.061712   5.525877   7.113860   6.114284   5.703706
    24  H    5.523759   4.954202   6.487691   5.852499   5.033013
    25  H    4.950753   4.244805   5.963513   4.690995   5.118947
    26  H    6.866102   5.556757   7.559498   7.416316   6.857802
    27  H    5.987895   4.872285   6.690180   6.633482   5.786570
    28  N    2.475234   1.489068   2.732576   3.417332   2.735442
    29  C    2.541799   1.515760   3.465246   2.796080   2.829911
    30  O    3.477794   2.379641   4.361333   3.890561   3.516495
    31  O    3.018523   2.421734   3.994607   2.767972   3.382901
    32  H    2.749744   2.470797   3.626439   2.214842   3.308014
    33  H    2.720916   2.082165   2.559805   3.708674   3.077394
    34  H    2.689289   2.091797   3.041651   3.687720   2.527620
    35  H    3.371452   2.090458   3.676969   4.210473   3.663516
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.523631   0.000000
     8  C    7.502142   1.522243   0.000000
     9  H    8.706953   1.084827   2.167363   0.000000
    10  H    9.493425   1.084758   2.174727   1.762930   0.000000
    11  H    8.334944   1.083123   2.138073   1.762052   1.740254
    12  C    8.020796   2.551173   1.519222   2.810416   2.861705
    13  N    6.120954   2.490075   1.470655   2.805423   3.432608
    14  H    7.612459   2.142551   1.086989   3.053138   2.464266
    15  O    9.321088   2.933354   2.434496   3.164963   2.760111
    16  H    9.777209   2.531413   2.456016   2.899110   2.047142
    17  O    7.441929   3.578263   2.385259   3.674448   4.030115
    18  Cu   5.160766   4.318399   2.959444   4.531687   5.114421
    19  Cl   5.083859   6.455489   5.035859   6.615966   7.144722
    20  O    5.738224   4.672177   3.202342   5.303737   5.201109
    21  O    5.240688   4.819824   3.932047   4.559825   5.762175
    22  H    5.741649   5.414067   4.524631   5.066978   6.283551
    23  H    6.238681   2.576033   2.047765   2.496261   3.622876
    24  H    5.804823   2.802832   2.039182   3.281769   3.732967
    25  H    4.525224   5.434653   4.608184   5.181708   6.436574
    26  H    5.903600   5.518404   4.022043   6.128972   5.978008
    27  H    5.465885   4.902870   3.559297   5.622258   5.448871
    28  N    2.074524   7.774034   6.757412   8.194962   8.644088
    29  C    2.124811   6.429760   5.466767   6.583019   7.422144
    30  O    3.030523   5.574585   4.482374   5.860068   6.505096
    31  O    2.726991   6.540554   5.706264   6.474604   7.584256
    32  H    2.567965   7.397000   6.630239   7.280330   8.455439
    33  H    2.362338   8.738522   7.736376   9.179962   9.592300
    34  H    2.942058   7.216801   6.306217   7.706951   8.056382
    35  H    2.407276   7.636965   6.475363   8.101998   8.454369
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.469908   0.000000
    13  N    2.694841   2.415665   0.000000
    14  H    2.487504   2.088460   2.074034   0.000000
    15  O    3.960658   1.312269   3.633141   2.780423   0.000000
    16  H    3.514005   1.904374   3.849903   2.679836   0.955960
    17  O    4.418771   1.202746   2.645940   2.922992   2.174022
    18  Cu   4.697610   2.944101   2.036123   3.287565   4.215896
    19  Cl   6.925922   4.555564   4.292298   5.226588   5.604140
    20  O    4.928444   3.387584   2.862803   2.797039   4.407173
    21  O    5.195360   3.864119   2.827742   4.682813   5.056643
    22  H    5.913445   4.152591   3.608234   5.301462   5.227408
    23  H    2.773659   2.818264   1.010744   2.903629   3.970328
    24  H    2.612395   3.273374   1.008797   2.268151   4.415914
    25  H    5.654904   4.731881   3.328650   5.301943   5.957502
    26  H    5.840482   3.943257   3.747446   3.597678   4.849774
    27  H    4.955060   4.069918   3.119544   3.008495   5.082166
    28  N    7.453609   7.504948   5.536811   6.604316   8.752172
    29  C    6.277264   6.062916   4.044340   5.690673   7.373581
    30  O    5.479968   5.088466   3.146755   4.597958   6.384132
    31  O    6.468657   6.172044   4.250671   6.157457   7.470333
    32  H    7.279346   7.102473   5.169956   7.093442   8.393764
    33  H    8.377027   8.492562   6.538851   7.534403   9.727662
    34  H    6.794678   7.218362   5.157503   6.086081   8.432125
    35  H    7.433535   7.073313   5.342567   6.260252   8.291273
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.986063   0.000000
    18  Cu   4.801847   2.297078   0.000000
    19  Cl   6.381769   3.518503   2.258681   0.000000
    20  O    4.821172   3.153290   2.078073   3.107191   0.000000
    21  O    5.655354   3.168384   2.085175   3.182916   4.153058
    22  H    5.926987   3.280008   2.624511   3.125401   4.679265
    23  H    4.189649   2.977308   2.494588   4.660365   3.779879
    24  H    4.491890   3.584472   2.593380   4.792793   2.978440
    25  H    6.510410   4.081272   2.619708   3.507481   4.584000
    26  H    5.349899   3.533442   2.586952   2.847566   0.956220
    27  H    5.364325   3.990589   2.686413   3.779099   0.955712
    28  N    9.067380   7.162447   4.922563   5.311933   4.802606
    29  C    7.783595   5.597123   3.359121   4.048548   4.255399
    30  O    6.777683   4.689529   2.439723   3.465966   3.084093
    31  O    7.929118   5.625508   3.597743   4.237596   5.014460
    32  H    8.852008   6.538325   4.537720   4.972620   5.927446
    33  H   10.033721   8.144863   5.906880   6.126965   5.676784
    34  H    8.647751   7.037408   4.902228   5.677887   4.614205
    35  H    8.664275   6.658362   4.456786   4.594387   4.137229
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.956148   0.000000
    23  H    2.438407   3.226027   0.000000
    24  H    3.459106   4.335429   1.612877   0.000000
    25  H    0.959631   1.539594   2.898976   3.734037   0.000000
    26  H    4.635673   5.023559   4.619835   3.921372   5.061305
    27  H    4.653963   5.292779   4.056996   2.912372   4.941424
    28  N    5.671485   6.365451   5.916644   4.976186   5.180031
    29  C    3.428495   4.132020   4.117204   3.773424   2.811302
    30  O    3.155595   3.926450   3.461801   2.880450   2.864574
    31  O    2.858551   3.455535   4.022438   4.185443   1.998282
    32  H    3.639968   4.121608   4.877199   5.065051   2.709130
    33  H    6.637980   7.301618   6.920923   5.947035   6.105090
    34  H    5.764640   6.553633   5.581674   4.456528   5.346184
    35  H    5.469362   6.095007   5.835774   4.894203   5.101046
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.537311   0.000000
    28  N    5.043090   4.231218   0.000000
    29  C    4.681901   4.084046   2.414254   0.000000
    30  O    3.583962   2.914356   2.620626   1.195520   0.000000
    31  O    5.460012   5.030818   3.640354   1.317087   2.180933
    32  H    6.332928   5.903965   3.893478   1.932130   3.005858
    33  H    5.837253   5.061213   1.015013   3.315909   3.628592
    34  H    4.996123   3.917758   1.016116   2.692883   2.649963
    35  H    4.233711   3.619935   1.016010   2.578714   2.464186
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957488   0.000000
    33  H    4.450107   4.544722   0.000000
    34  H    3.942608   4.299316   1.636805   0.000000
    35  H    3.836434   4.231409   1.641198   1.630669   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.34D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.844386   -1.623561   -0.327644
      2          6           0        4.079678   -0.414619    0.191358
      3          1           0        5.848371   -1.618966    0.077914
      4          1           0        4.936304   -1.579104   -1.405974
      5          1           0        4.355431   -2.552689   -0.058998
      6          1           0        4.616868    0.502528   -0.029389
      7          6           0       -3.256843   -2.759822   -0.147863
      8          6           0       -2.606038   -1.485290    0.371027
      9          1           0       -3.378368   -2.731138   -1.225480
     10          1           0       -4.226066   -2.934711    0.306802
     11          1           0       -2.633146   -3.607132    0.109476
     12          6           0       -3.371307   -0.217543    0.031590
     13          7           0       -1.226143   -1.319239   -0.109746
     14          1           0       -2.570702   -1.517149    1.456974
     15          8           0       -4.674091   -0.213752    0.189037
     16          1           0       -5.021980   -1.056320    0.476979
     17          8           0       -2.813734    0.786438   -0.325806
     18         29           0       -0.543023    0.597404   -0.034760
     19         17           0        0.067543    2.770277    0.051676
     20          8           0       -0.738083    0.515992    2.032535
     21          8           0       -0.203260    0.426702   -2.084974
     22          1           0       -0.475659    1.191338   -2.590296
     23          1           0       -1.169576   -1.576593   -1.085539
     24          1           0       -0.623139   -1.960939    0.382471
     25          1           0        0.714609    0.256666   -2.307453
     26          1           0       -0.679024    1.385787    2.425377
     27          1           0       -0.172685   -0.060950    2.543269
     28          7           0        3.947340   -0.475362    1.673289
     29          6           0        2.677645   -0.295407   -0.372221
     30          8           0        1.708299   -0.270282    0.327067
     31          8           0        2.558722   -0.188450   -1.679560
     32          1           0        3.381662   -0.198324   -2.168902
     33          1           0        4.856687   -0.441220    2.122927
     34          1           0        3.490223   -1.330427    1.977262
     35          1           0        3.393314    0.296389    2.033472
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6129577      0.2182407      0.1956899
 Leave Link  202 at Thu Mar  4 22:36:46 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1935.0925326233 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2641
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.20D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     169
 GePol: Fraction of low-weight points (<1% of avg)   =       6.40%
 GePol: Cavity surface area                          =    348.507 Ang**2
 GePol: Cavity volume                                =    365.825 Ang**3
 Leave Link  301 at Thu Mar  4 22:36:47 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.64D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 22:36:48 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 22:36:49 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988    0.000953    0.000158    0.004838 Ang=   0.57 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77599631738    
 Leave Link  401 at Thu Mar  4 22:37:01 2021, MaxMem=   805306368 cpu:        43.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20924643.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2639.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.43D-15 for   2065    950.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2639.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.09D-11 for   2003   1990.
 E= -2901.19172505122    
 DIIS: error= 1.75D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19172505122     IErMin= 1 ErrMin= 1.75D-03
 ErrMax= 1.75D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-02 BMatP= 2.06D-02
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.75D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.436 Goal=   None    Shift=    0.000
 Gap=     0.434 Goal=   None    Shift=    0.000
 GapD=    0.434 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.78D-04 MaxDP=8.56D-02              OVMax= 1.69D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.70D-04    CP:  1.01D+00
 E= -2901.19953718144     Delta-E=       -0.007812130224 Rises=F Damp=F
 DIIS: error= 4.49D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19953718144     IErMin= 2 ErrMin= 4.49D-04
 ErrMax= 4.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-04 BMatP= 2.06D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03
 Coeff-Com: -0.118D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.117D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.41D-04 MaxDP=2.78D-02 DE=-7.81D-03 OVMax= 3.84D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.09D-04    CP:  1.01D+00  1.10D+00
 E= -2901.19979617819     Delta-E=       -0.000258996745 Rises=F Damp=F
 DIIS: error= 2.93D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19979617819     IErMin= 3 ErrMin= 2.93D-04
 ErrMax= 2.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 5.85D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03
 Coeff-Com: -0.616D-01 0.464D+00 0.597D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.614D-01 0.463D+00 0.598D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.42D-05 MaxDP=3.08D-03 DE=-2.59D-04 OVMax= 2.01D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.18D-05    CP:  1.01D+00  1.09D+00  9.22D-01
 E= -2901.19983266989     Delta-E=       -0.000036491700 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19983266989     IErMin= 4 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 2.11D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
 Coeff-Com: -0.119D-03-0.472D-01 0.259D+00 0.788D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.119D-03-0.471D-01 0.259D+00 0.788D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.23D-05 MaxDP=2.04D-03 DE=-3.65D-05 OVMax= 9.54D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.25D-06    CP:  1.01D+00  1.09D+00  9.82D-01  9.84D-01
 E= -2901.19984144636     Delta-E=       -0.000008776469 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19984144636     IErMin= 5 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 3.35D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com:  0.395D-02-0.515D-01 0.682D-01 0.327D+00 0.652D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.395D-02-0.514D-01 0.681D-01 0.326D+00 0.653D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.82D-06 MaxDP=1.23D-03 DE=-8.78D-06 OVMax= 6.53D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.85D-06    CP:  1.01D+00  1.09D+00  9.88D-01  1.04D+00  9.00D-01
 E= -2901.19984341029     Delta-E=       -0.000001963936 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19984341029     IErMin= 6 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 3.68D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.112D-02-0.516D-02-0.350D-01-0.732D-01 0.156D+00 0.956D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.112D-02-0.516D-02-0.350D-01-0.731D-01 0.156D+00 0.956D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.84D-06 MaxDP=2.09D-04 DE=-1.96D-06 OVMax= 9.14D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.07D-06    CP:  1.01D+00  1.09D+00  1.00D+00  1.06D+00  9.48D-01
                    CP:  1.35D+00
 E= -2901.19984533508     Delta-E=       -0.000001924785 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19984533508     IErMin= 7 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-07 BMatP= 1.31D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
 Coeff-Com: -0.165D-02 0.234D-01-0.357D-01-0.158D+00-0.273D+00 0.122D+00
 Coeff-Com:  0.132D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.164D-02 0.234D-01-0.357D-01-0.158D+00-0.272D+00 0.122D+00
 Coeff:      0.132D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.03D-06 MaxDP=3.16D-04 DE=-1.92D-06 OVMax= 1.39D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.87D-06    CP:  1.01D+00  1.09D+00  9.99D-01  1.07D+00  1.05D+00
                    CP:  1.66D+00  1.90D+00
 E= -2901.19984776829     Delta-E=       -0.000002433214 Rises=F Damp=F
 DIIS: error= 8.90D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19984776829     IErMin= 8 ErrMin= 8.90D-05
 ErrMax= 8.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-07 BMatP= 9.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-02 0.138D-01 0.244D-01 0.225D-01-0.244D+00-0.940D+00
 Coeff-Com:  0.369D+00 0.176D+01
 Coeff:     -0.177D-02 0.138D-01 0.244D-01 0.225D-01-0.244D+00-0.940D+00
 Coeff:      0.369D+00 0.176D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.42D-06 MaxDP=5.74D-04 DE=-2.43D-06 OVMax= 2.54D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.86D-06    CP:  1.01D+00  1.09D+00  9.97D-01  1.09D+00  1.15D+00
                    CP:  2.09D+00  3.00D+00  2.77D+00
 E= -2901.19985100628     Delta-E=       -0.000003237984 Rises=F Damp=F
 DIIS: error= 5.60D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19985100628     IErMin= 9 ErrMin= 5.60D-05
 ErrMax= 5.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 6.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-03-0.100D-01 0.413D-01 0.134D+00 0.684D-01-0.683D+00
 Coeff-Com: -0.922D+00 0.119D+01 0.118D+01
 Coeff:      0.174D-03-0.100D-01 0.413D-01 0.134D+00 0.684D-01-0.683D+00
 Coeff:     -0.922D+00 0.119D+01 0.118D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.70D-06 MaxDP=5.93D-04 DE=-3.24D-06 OVMax= 2.66D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.63D-06    CP:  1.01D+00  1.09D+00  9.99D-01  1.10D+00  1.20D+00
                    CP:  2.56D+00  3.00D+00  3.00D+00  2.93D+00
 E= -2901.19985277837     Delta-E=       -0.000001772096 Rises=F Damp=F
 DIIS: error= 2.07D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19985277837     IErMin=10 ErrMin= 2.07D-05
 ErrMax= 2.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 3.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.910D-03-0.137D-01 0.197D-01 0.888D-01 0.153D+00-0.101D+00
 Coeff-Com: -0.813D+00 0.902D-01 0.860D+00 0.715D+00
 Coeff:      0.910D-03-0.137D-01 0.197D-01 0.888D-01 0.153D+00-0.101D+00
 Coeff:     -0.813D+00 0.902D-01 0.860D+00 0.715D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.80D-06 MaxDP=2.90D-04 DE=-1.77D-06 OVMax= 1.31D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.64D-06    CP:  1.01D+00  1.09D+00  1.00D+00  1.10D+00  1.23D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
 E= -2901.19985306366     Delta-E=       -0.000000285290 Rises=F Damp=F
 DIIS: error= 3.87D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19985306366     IErMin=11 ErrMin= 3.87D-06
 ErrMax= 3.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 1.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-03-0.670D-03-0.273D-02-0.518D-02 0.123D-01 0.699D-01
 Coeff-Com:  0.151D-01-0.145D+00-0.253D-01 0.697D-01 0.101D+01
 Coeff:      0.108D-03-0.670D-03-0.273D-02-0.518D-02 0.123D-01 0.699D-01
 Coeff:      0.151D-01-0.145D+00-0.253D-01 0.697D-01 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.52D-07 MaxDP=4.65D-05 DE=-2.85D-07 OVMax= 1.95D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.43D-07    CP:  1.01D+00  1.09D+00  1.00D+00  1.11D+00  1.25D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.21D+00
 E= -2901.19985307396     Delta-E=       -0.000000010296 Rises=F Damp=F
 DIIS: error= 2.75D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19985307396     IErMin=12 ErrMin= 2.75D-06
 ErrMax= 2.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 5.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.762D-04 0.144D-02-0.305D-02-0.117D-01-0.142D-01 0.330D-01
 Coeff-Com:  0.976D-01-0.482D-01-0.119D+00-0.545D-01 0.311D+00 0.808D+00
 Coeff:     -0.762D-04 0.144D-02-0.305D-02-0.117D-01-0.142D-01 0.330D-01
 Coeff:      0.976D-01-0.482D-01-0.119D+00-0.545D-01 0.311D+00 0.808D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=2.71D-05 DE=-1.03D-08 OVMax= 2.77D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.72D-08    CP:  1.01D+00  1.09D+00  1.00D+00  1.11D+00  1.25D+00
                    CP:  2.83D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.23D+00  1.29D+00
 E= -2901.19985307591     Delta-E=       -0.000000001949 Rises=F Damp=F
 DIIS: error= 2.54D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19985307591     IErMin=13 ErrMin= 2.54D-06
 ErrMax= 2.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-10 BMatP= 1.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.417D-04 0.546D-03-0.389D-03-0.244D-02-0.632D-02-0.307D-02
 Coeff-Com:  0.258D-01 0.132D-01-0.330D-01-0.276D-01-0.844D-01 0.273D+00
 Coeff-Com:  0.845D+00
 Coeff:     -0.417D-04 0.546D-03-0.389D-03-0.244D-02-0.632D-02-0.307D-02
 Coeff:      0.258D-01 0.132D-01-0.330D-01-0.276D-01-0.844D-01 0.273D+00
 Coeff:      0.845D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.48D-08 MaxDP=6.97D-06 DE=-1.95D-09 OVMax= 1.54D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.03D-08    CP:  1.01D+00  1.09D+00  1.00D+00  1.11D+00  1.25D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.24D+00  1.43D+00  1.34D+00
 E= -2901.19985307719     Delta-E=       -0.000000001283 Rises=F Damp=F
 DIIS: error= 2.34D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19985307719     IErMin=14 ErrMin= 2.34D-06
 ErrMax= 2.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-10 BMatP= 9.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.419D-04-0.771D-03 0.154D-02 0.602D-02 0.751D-02-0.175D-01
 Coeff-Com: -0.483D-01 0.203D-01 0.672D-01 0.218D-01-0.147D+00-0.436D+00
 Coeff-Com: -0.151D-01 0.154D+01
 Coeff:      0.419D-04-0.771D-03 0.154D-02 0.602D-02 0.751D-02-0.175D-01
 Coeff:     -0.483D-01 0.203D-01 0.672D-01 0.218D-01-0.147D+00-0.436D+00
 Coeff:     -0.151D-01 0.154D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=1.32D-05 DE=-1.28D-09 OVMax= 2.82D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.85D-08    CP:  1.01D+00  1.09D+00  1.00D+00  1.11D+00  1.25D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.25D+00  1.59D+00  1.79D+00  2.41D+00
 E= -2901.19985307940     Delta-E=       -0.000000002213 Rises=F Damp=F
 DIIS: error= 1.96D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19985307940     IErMin=15 ErrMin= 1.96D-06
 ErrMax= 1.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 6.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.505D-04-0.723D-03 0.783D-03 0.390D-02 0.811D-02-0.172D-02
 Coeff-Com: -0.370D-01-0.899D-02 0.528D-01 0.300D-01 0.312D-01-0.411D+00
 Coeff-Com: -0.808D+00 0.559D+00 0.158D+01
 Coeff:      0.505D-04-0.723D-03 0.783D-03 0.390D-02 0.811D-02-0.172D-02
 Coeff:     -0.370D-01-0.899D-02 0.528D-01 0.300D-01 0.312D-01-0.411D+00
 Coeff:     -0.808D+00 0.559D+00 0.158D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=2.10D-05 DE=-2.21D-09 OVMax= 4.47D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.47D-08    CP:  1.01D+00  1.09D+00  1.00D+00  1.11D+00  1.25D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.26D+00  1.78D+00  2.44D+00  3.00D+00  2.34D+00
 E= -2901.19985308210     Delta-E=       -0.000000002693 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19985308210     IErMin=16 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 5.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.735D-05 0.314D-03-0.119D-02-0.390D-02-0.185D-02 0.206D-01
 Coeff-Com:  0.252D-01-0.322D-01-0.376D-01 0.421D-02 0.204D+00 0.190D+00
 Coeff-Com: -0.658D+00-0.145D+01 0.126D+01 0.149D+01
 Coeff:     -0.735D-05 0.314D-03-0.119D-02-0.390D-02-0.185D-02 0.206D-01
 Coeff:      0.252D-01-0.322D-01-0.376D-01 0.421D-02 0.204D+00 0.190D+00
 Coeff:     -0.658D+00-0.145D+01 0.126D+01 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.62D-07 MaxDP=3.35D-05 DE=-2.69D-09 OVMax= 7.07D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.12D-07    CP:  1.01D+00  1.09D+00  1.00D+00  1.11D+00  1.25D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.27D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.97D+00
 E= -2901.19985308445     Delta-E=       -0.000000002349 Rises=F Damp=F
 DIIS: error= 4.26D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19985308445     IErMin=17 ErrMin= 4.26D-07
 ErrMax= 4.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-11 BMatP= 3.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-04 0.268D-03-0.567D-03-0.215D-02-0.236D-02 0.701D-02
 Coeff-Com:  0.164D-01-0.842D-02-0.239D-01-0.555D-02 0.594D-01 0.174D+00
 Coeff-Com:  0.150D-01-0.627D+00-0.700D-01 0.460D+00 0.101D+01
 Coeff:     -0.139D-04 0.268D-03-0.567D-03-0.215D-02-0.236D-02 0.701D-02
 Coeff:      0.164D-01-0.842D-02-0.239D-01-0.555D-02 0.594D-01 0.174D+00
 Coeff:      0.150D-01-0.627D+00-0.700D-01 0.460D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.01D-07 MaxDP=1.28D-05 DE=-2.35D-09 OVMax= 2.65D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.11D-08    CP:  1.01D+00  1.09D+00  1.00D+00  1.11D+00  1.25D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.28D+00  2.10D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.55D+00
 E= -2901.19985308467     Delta-E=       -0.000000000228 Rises=F Damp=F
 DIIS: error= 2.45D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19985308467     IErMin=18 ErrMin= 2.45D-07
 ErrMax= 2.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-12 BMatP= 4.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-05 0.242D-04-0.643D-05-0.726D-04-0.292D-03-0.625D-03
 Coeff-Com:  0.118D-02 0.857D-03-0.411D-03-0.289D-02-0.622D-02 0.214D-01
 Coeff-Com:  0.822D-01 0.181D-01-0.174D+00-0.750D-01 0.268D+00 0.868D+00
 Coeff:     -0.204D-05 0.242D-04-0.643D-05-0.726D-04-0.292D-03-0.625D-03
 Coeff:      0.118D-02 0.857D-03-0.411D-03-0.289D-02-0.622D-02 0.214D-01
 Coeff:      0.822D-01 0.181D-01-0.174D+00-0.750D-01 0.268D+00 0.868D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.81D-08 MaxDP=2.39D-06 DE=-2.28D-10 OVMax= 4.47D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.62D-09    CP:  1.01D+00  1.09D+00  1.00D+00  1.11D+00  1.25D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.28D+00  2.12D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.64D+00  1.17D+00
 E= -2901.19985308462     Delta-E=        0.000000000056 Rises=F Damp=F
 DIIS: error= 2.41D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2901.19985308467     IErMin=19 ErrMin= 2.41D-07
 ErrMax= 2.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-12 BMatP= 9.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-05-0.419D-04 0.841D-04 0.323D-03 0.390D-03-0.102D-02
 Coeff-Com: -0.245D-02 0.101D-02 0.385D-02 0.752D-03-0.840D-02-0.273D-01
 Coeff-Com: -0.303D-02 0.969D-01 0.115D-01-0.689D-01-0.162D+00 0.285D-01
 Coeff-Com:  0.113D+01
 Coeff:      0.222D-05-0.419D-04 0.841D-04 0.323D-03 0.390D-03-0.102D-02
 Coeff:     -0.245D-02 0.101D-02 0.385D-02 0.752D-03-0.840D-02-0.273D-01
 Coeff:     -0.303D-02 0.969D-01 0.115D-01-0.689D-01-0.162D+00 0.285D-01
 Coeff:      0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.29D-09 MaxDP=7.42D-07 DE= 5.64D-11 OVMax= 2.20D-06

 Error on total polarization charges =  0.01180
 SCF Done:  E(UBHandHLYP) =  -2901.19985308     A.U. after   19 cycles
            NFock= 19  Conv=0.63D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896922156346D+03 PE=-1.072516791873D+04 EE= 2.991953376675D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 22:59:16 2021, MaxMem=   805306368 cpu:      5334.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 Leave Link  701 at Thu Mar  4 22:59:25 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 22:59:25 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 23:01:42 2021, MaxMem=   805306368 cpu:       548.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 7.90951891D+00-6.19851610D+00 2.51620746D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001499783   -0.001150145    0.000646704
      2        6           0.000388951    0.002211108   -0.000685856
      3        1          -0.000011786    0.000331265    0.000353098
      4        1          -0.000081607    0.000318345    0.000320322
      5        1           0.000813692   -0.000328598   -0.000306338
      6        1           0.000651503    0.000322790   -0.000993490
      7        6           0.000217991    0.000210736   -0.000173918
      8        6           0.000115781    0.000523328   -0.000704403
      9        1           0.000054168    0.000072255   -0.000075968
     10        1           0.000068426   -0.000025429   -0.000104191
     11        1          -0.000134249    0.000124712   -0.000055194
     12        6          -0.000363816   -0.000518499    0.002472272
     13        7           0.000293115    0.000220719    0.000509285
     14        1          -0.000140924   -0.000512672   -0.000174407
     15        8          -0.000165008    0.000212124   -0.000685377
     16        1          -0.000033667    0.000212030   -0.000123232
     17        8           0.000242938   -0.000042192   -0.000586648
     18       29          -0.000240923    0.000555088   -0.000401145
     19       17           0.000164273   -0.000283478    0.000119416
     20        8           0.000779367   -0.000409158   -0.000137649
     21        8           0.000714999   -0.000715182   -0.000350932
     22        1          -0.000466509    0.000566579    0.000108058
     23        1           0.000176340    0.000076167   -0.000065526
     24        1           0.000108649    0.000131451   -0.000165309
     25        1           0.000100939   -0.000516523    0.000043499
     26        1          -0.000385329    0.000228830    0.000277671
     27        1          -0.000207319   -0.000416500    0.000292405
     28        7           0.000756582    0.000752254    0.001305980
     29        6          -0.002107278   -0.003194260   -0.002558469
     30        8           0.000678877    0.001224228    0.001391056
     31        8           0.000499015    0.001167091    0.001164653
     32        1          -0.000169293   -0.000409522    0.000126153
     33        1          -0.000332130   -0.000600942   -0.000512240
     34        1          -0.000080112   -0.000460846   -0.000010098
     35        1          -0.000405873    0.000122849   -0.000260180
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003194260 RMS     0.000742776
 Leave Link  716 at Thu Mar  4 23:01:42 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003403256 RMS     0.000579777
 Search for a local minimum.
 Step number  31 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .57978D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    6    7    8
                                                      9   10   12   11   14
                                                     13   16   15   18   17
                                                     20   19   21   24   25
                                                     22   27   26   29   30
                                                     31
 DE=  2.59D-04 DEPred=-2.93D-05 R=-8.85D+00
 Trust test=-8.85D+00 RLast= 3.18D-01 DXMaxT set to 5.00D-02
 ITU= -1  0  0 -1 -1  0 -1  0 -1  0  0 -1  0  0  0  0  0  0  0  0
 ITU=  1  0  0  1 -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00001   0.00341   0.00397   0.00411   0.00456
     Eigenvalues ---    0.00488   0.00625   0.00712   0.00824   0.01098
     Eigenvalues ---    0.01338   0.01456   0.01627   0.01860   0.02350
     Eigenvalues ---    0.02451   0.02654   0.02845   0.03370   0.03614
     Eigenvalues ---    0.03872   0.04156   0.04672   0.04858   0.05040
     Eigenvalues ---    0.05444   0.05457   0.05560   0.05571   0.05780
     Eigenvalues ---    0.05809   0.06039   0.06222   0.06559   0.08154
     Eigenvalues ---    0.08390   0.08877   0.09920   0.11679   0.11753
     Eigenvalues ---    0.12210   0.12759   0.12855   0.13489   0.13883
     Eigenvalues ---    0.15083   0.15638   0.15819   0.15897   0.15973
     Eigenvalues ---    0.16003   0.16010   0.16071   0.16124   0.16398
     Eigenvalues ---    0.16774   0.16933   0.17169   0.17663   0.17948
     Eigenvalues ---    0.18810   0.19515   0.20089   0.23395   0.24652
     Eigenvalues ---    0.24787   0.25621   0.28113   0.30131   0.30339
     Eigenvalues ---    0.30969   0.33942   0.34701   0.35213   0.35400
     Eigenvalues ---    0.35412   0.35449   0.35561   0.35596   0.35666
     Eigenvalues ---    0.35888   0.38904   0.44726   0.45401   0.45806
     Eigenvalues ---    0.46150   0.47816   0.54748   0.56221   0.56272
     Eigenvalues ---    0.56361   0.56436   0.59657   0.62455   0.66313
     Eigenvalues ---    1.00632   1.04283   1.11015   1.70173
 Eigenvalue     1 is   1.24D-05 Eigenvector:
                          D63       D12       D10       D11       D15
   1                    0.23179   0.22820   0.22331   0.22176   0.21952
                          D18       D13       D14       D16       D17
   1                    0.21739   0.21463   0.21308   0.21250   0.21095
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29
 RFO step:  Lambda=-1.22307095D-04.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=T DC=  7.48D-06 SmlDif=  1.00D-05
 RMS Error=  0.2104231208D-02 NUsed= 3 EDIIS=F
 DidBck=T Rises=T RFO-DIIS coefs:    0.07659    0.25032    0.67309
 Iteration  1 RMS(Cart)=  0.04637777 RMS(Int)=  0.00084881
 Iteration  2 RMS(Cart)=  0.00149209 RMS(Int)=  0.00001355
 Iteration  3 RMS(Cart)=  0.00000163 RMS(Int)=  0.00001350
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001350
 ITry= 1 IFail=0 DXMaxC= 2.32D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87567  -0.00063  -0.00329   0.00100  -0.00229   2.87337
    R2        2.04622   0.00015   0.00063   0.00048   0.00110   2.04732
    R3        2.04686  -0.00038  -0.00063   0.00026  -0.00037   2.04650
    R4        2.04800   0.00002   0.00019   0.00013   0.00032   2.04832
    R5        2.05143  -0.00052  -0.00121   0.00033  -0.00088   2.05055
    R6        2.81393   0.00052   0.00116  -0.00097   0.00019   2.81412
    R7        2.86437  -0.00006  -0.00137  -0.00043  -0.00180   2.86257
    R8        2.87662   0.00057   0.00144   0.00002   0.00146   2.87808
    R9        2.05003   0.00009   0.00029  -0.00004   0.00025   2.05027
   R10        2.04990   0.00001   0.00029  -0.00015   0.00014   2.05004
   R11        2.04681   0.00016   0.00026   0.00004   0.00030   2.04710
   R12        2.87091  -0.00012   0.00048  -0.00035   0.00013   2.87104
   R13        2.77913  -0.00018  -0.00023  -0.00050  -0.00073   2.77840
   R14        2.05411  -0.00026  -0.00042   0.00012  -0.00030   2.05381
   R15        2.47983  -0.00028  -0.00044   0.00025  -0.00019   2.47964
   R16        2.27286   0.00005  -0.00004  -0.00008  -0.00012   2.27274
   R17        3.84771   0.00068   0.00437  -0.00146   0.00290   3.85062
   R18        1.91003   0.00007   0.00029   0.00001   0.00030   1.91033
   R19        1.90635  -0.00005   0.00007  -0.00003   0.00005   1.90640
   R20        1.80650   0.00015  -0.00004   0.00007   0.00002   1.80653
   R21        4.26829   0.00026   0.00372   0.00034   0.00406   4.27235
   R22        3.92699   0.00033   0.00436  -0.00231   0.00205   3.92904
   R23        3.94041   0.00021  -0.00234  -0.00231  -0.00465   3.93576
   R24        1.80699  -0.00003   0.00011  -0.00002   0.00008   1.80708
   R25        1.80603  -0.00001   0.00035   0.00056   0.00091   1.80694
   R26        1.80686  -0.00067  -0.00096   0.00001  -0.00095   1.80591
   R27        1.81344   0.00073   0.00026   0.00017   0.00043   1.81387
   R28        3.77621   0.00096   0.01798   0.01038   0.02835   3.80456
   R29        1.91810   0.00007  -0.00008  -0.00029  -0.00036   1.91774
   R30        1.92018  -0.00043  -0.00114  -0.00072  -0.00187   1.91832
   R31        1.91998  -0.00044  -0.00073   0.00028  -0.00045   1.91954
   R32        2.25920   0.00147   0.00238   0.00016   0.00255   2.26175
   R33        2.48893  -0.00113  -0.00322   0.00053  -0.00269   2.48625
   R34        1.80939   0.00012   0.00048  -0.00040   0.00008   1.80947
    A1        1.91222   0.00026   0.00046  -0.00020   0.00026   1.91248
    A2        1.92792   0.00053  -0.00157  -0.00069  -0.00225   1.92566
    A3        1.94963  -0.00101  -0.00295   0.00069  -0.00226   1.94736
    A4        1.86922  -0.00003   0.00258   0.00066   0.00323   1.87246
    A5        1.90616   0.00035   0.00172  -0.00054   0.00118   1.90735
    A6        1.89680  -0.00005   0.00002   0.00007   0.00010   1.89689
    A7        1.93175  -0.00008  -0.00366   0.00106  -0.00262   1.92914
    A8        1.93016  -0.00081  -0.00050   0.00161   0.00112   1.93128
    A9        1.98285   0.00130   0.01022  -0.00317   0.00705   1.98990
   A10        1.85544   0.00033   0.00051  -0.00182  -0.00130   1.85413
   A11        1.89195  -0.00071  -0.00773   0.00239  -0.00535   1.88661
   A12        1.86610  -0.00010   0.00057  -0.00002   0.00055   1.86666
   A13        1.94374   0.00007  -0.00001  -0.00015  -0.00016   1.94359
   A14        1.95423   0.00007   0.00103   0.00005   0.00108   1.95531
   A15        1.90478   0.00002   0.00012  -0.00012   0.00001   1.90479
   A16        1.89708  -0.00011  -0.00016  -0.00023  -0.00039   1.89669
   A17        1.89779  -0.00007  -0.00053   0.00007  -0.00046   1.89734
   A18        1.86376   0.00003  -0.00053   0.00040  -0.00013   1.86364
   A19        1.99014  -0.00003   0.00056   0.00028   0.00084   1.99098
   A20        1.96519  -0.00045  -0.00014  -0.00017  -0.00031   1.96488
   A21        1.90700   0.00040   0.00313  -0.00041   0.00272   1.90972
   A22        1.88113   0.00053   0.00011   0.00018   0.00029   1.88142
   A23        1.83801  -0.00039  -0.00240   0.00037  -0.00203   1.83598
   A24        1.87486  -0.00005  -0.00157  -0.00025  -0.00182   1.87304
   A25        2.06654  -0.00072  -0.00079   0.00030  -0.00048   2.06606
   A26        2.12874   0.00064   0.00171  -0.00079   0.00093   2.12967
   A27        2.08688   0.00011  -0.00042   0.00041   0.00000   2.08688
   A28        1.99220   0.00109   0.00171   0.00034   0.00204   1.99424
   A29        1.91704  -0.00036  -0.00243   0.00068  -0.00175   1.91529
   A30        1.90660  -0.00045   0.00045  -0.00064  -0.00019   1.90641
   A31        1.83015  -0.00045  -0.00028  -0.00098  -0.00126   1.82888
   A32        1.96088  -0.00003   0.00068   0.00098   0.00166   1.96254
   A33        1.85005   0.00014  -0.00045  -0.00042  -0.00087   1.84917
   A34        1.97673  -0.00019  -0.00129   0.00058  -0.00071   1.97602
   A35        1.53906   0.00105   0.00634   0.00242   0.00876   1.54782
   A36        1.51216  -0.00045   0.00357  -0.00043   0.00314   1.51530
   A37        1.59579  -0.00070  -0.00406  -0.00133  -0.00540   1.59040
   A38        1.64319   0.00011  -0.00420  -0.00086  -0.00506   1.63814
   A39        1.94686   0.00028  -0.00328  -0.00202  -0.00533   1.94153
   A40        2.09411   0.00016  -0.00467  -0.00409  -0.00881   2.08530
   A41        1.86819  -0.00043  -0.00516   0.00063  -0.00460   1.86359
   A42        1.99078  -0.00015  -0.00122   0.00110  -0.00012   1.99066
   A43        1.98047   0.00235  -0.00138  -0.00108  -0.00246   1.97801
   A44        1.86677  -0.00106  -0.00212  -0.00043  -0.00254   1.86422
   A45        2.58547   0.00340   0.00295   0.00267   0.00562   2.59109
   A46        1.93893  -0.00097  -0.00518  -0.00071  -0.00589   1.93304
   A47        1.95199   0.00038   0.00117   0.00148   0.00265   1.95463
   A48        1.95011  -0.00005  -0.00146  -0.00106  -0.00253   1.94759
   A49        1.87425   0.00045   0.00369  -0.00012   0.00357   1.87782
   A50        1.88172   0.00024   0.00068   0.00016   0.00083   1.88255
   A51        1.86276   0.00001   0.00151   0.00030   0.00181   1.86457
   A52        2.13430  -0.00138  -0.00454  -0.00022  -0.00478   2.12952
   A53        2.04763   0.00070   0.00380   0.00027   0.00406   2.05168
   A54        2.10096   0.00068   0.00090   0.00007   0.00096   2.10192
   A55        1.99688   0.00197  -0.00062  -0.00294  -0.00364   1.99324
   A56        2.25865  -0.00087   0.00295  -0.00222   0.00065   2.25930
   A57        2.01401  -0.00118  -0.00187   0.00124  -0.00070   2.01331
   A58        3.15535  -0.00034  -0.00062  -0.00129  -0.00191   3.15344
   A59        3.23899  -0.00059  -0.00826  -0.00219  -0.01045   3.22853
   A60        3.07443  -0.00028  -0.01353   0.00283  -0.01070   3.06373
   A61        3.04101   0.00034  -0.00282  -0.00160  -0.00443   3.03658
    D1        0.96152   0.00037   0.06774   0.00750   0.07524   1.03676
    D2       -1.09004   0.00052   0.06969   0.00809   0.07778  -1.01226
    D3        3.09472   0.00033   0.06220   0.00914   0.07134  -3.11713
    D4       -1.09362  -0.00006   0.06525   0.00723   0.07247  -1.02114
    D5        3.13801   0.00009   0.06719   0.00782   0.07501  -3.07016
    D6        1.03958  -0.00010   0.05971   0.00887   0.06858   1.10816
    D7        3.07610   0.00033   0.06828   0.00714   0.07542  -3.13167
    D8        1.02454   0.00047   0.07022   0.00774   0.07796   1.10250
    D9       -1.07389   0.00028   0.06274   0.00878   0.07152  -1.00237
   D10        1.09642  -0.00025   0.03523  -0.00328   0.03195   1.12836
   D11       -0.99756  -0.00042   0.03329  -0.00363   0.02966  -0.96790
   D12       -3.08456  -0.00065   0.03156  -0.00429   0.02727  -3.05729
   D13       -1.00145   0.00009   0.03961  -0.00435   0.03526  -0.96619
   D14       -3.09542  -0.00007   0.03767  -0.00470   0.03298  -3.06245
   D15        1.10076  -0.00030   0.03595  -0.00536   0.03059   1.13135
   D16       -3.01983   0.00079   0.04796  -0.00621   0.04175  -2.97808
   D17        1.16938   0.00063   0.04602  -0.00656   0.03946   1.20884
   D18       -0.91762   0.00040   0.04429  -0.00722   0.03707  -0.88055
   D19        2.12813  -0.00085  -0.02584  -0.00736  -0.03321   2.09492
   D20       -1.03951  -0.00058  -0.01699  -0.00171  -0.01871  -1.05821
   D21       -1.99998  -0.00059  -0.02935  -0.00640  -0.03574  -2.03571
   D22        1.11557  -0.00031  -0.02049  -0.00074  -0.02124   1.09434
   D23       -0.00614  -0.00060  -0.03219  -0.00736  -0.03954  -0.04568
   D24        3.10941  -0.00032  -0.02334  -0.00171  -0.02504   3.08437
   D25        1.01498   0.00019  -0.00078  -0.00040  -0.00118   1.01380
   D26       -1.13541  -0.00014  -0.00126  -0.00073  -0.00199  -1.13740
   D27        3.06606  -0.00005  -0.00130  -0.00004  -0.00134   3.06472
   D28       -1.11320   0.00024  -0.00130  -0.00003  -0.00134  -1.11454
   D29        3.01960  -0.00009  -0.00178  -0.00036  -0.00215   3.01745
   D30        0.93788   0.00000  -0.00183   0.00033  -0.00150   0.93638
   D31        3.11035   0.00015  -0.00136  -0.00048  -0.00184   3.10852
   D32        0.95997  -0.00017  -0.00184  -0.00081  -0.00265   0.95731
   D33       -1.12175  -0.00008  -0.00188  -0.00012  -0.00200  -1.12376
   D34        0.77351  -0.00040  -0.02064   0.00417  -0.01646   0.75705
   D35       -2.41713   0.00035  -0.00655   0.00234  -0.00421  -2.42133
   D36        2.96889  -0.00060  -0.02033   0.00430  -0.01603   2.95286
   D37       -0.22174   0.00015  -0.00624   0.00247  -0.00378  -0.22552
   D38       -1.31688  -0.00062  -0.02321   0.00427  -0.01894  -1.33583
   D39        1.77567   0.00014  -0.00913   0.00244  -0.00669   1.76898
   D40        2.77657  -0.00038  -0.01241   0.00347  -0.00894   2.76763
   D41        0.72722  -0.00025  -0.01145   0.00403  -0.00743   0.71979
   D42       -1.29503   0.00005  -0.00980   0.00451  -0.00529  -1.30032
   D43        0.56650  -0.00043  -0.01312   0.00309  -0.01004   0.55646
   D44       -1.48285  -0.00029  -0.01217   0.00365  -0.00852  -1.49137
   D45        2.77808   0.00000  -0.01051   0.00413  -0.00638   2.77170
   D46       -1.40630  -0.00020  -0.00966   0.00269  -0.00696  -1.41326
   D47        2.82754  -0.00007  -0.00870   0.00325  -0.00545   2.82209
   D48        0.80528   0.00023  -0.00705   0.00374  -0.00331   0.80198
   D49       -0.04499   0.00024   0.00481   0.00046   0.00528  -0.03971
   D50       -3.13875  -0.00051  -0.00897   0.00228  -0.00669   3.13774
   D51        1.11101  -0.00014  -0.00259  -0.00105  -0.00363   1.10738
   D52       -2.13750   0.00021  -0.00594  -0.00224  -0.00818  -2.14568
   D53       -3.07349  -0.00028  -0.00482  -0.00068  -0.00549  -3.07898
   D54       -0.03882   0.00007  -0.00817  -0.00187  -0.01004  -0.04886
   D55       -1.07209  -0.00040  -0.00519  -0.00127  -0.00645  -1.07854
   D56        1.96259  -0.00004  -0.00853  -0.00246  -0.01100   1.95159
   D57       -2.90499  -0.00005   0.00756  -0.00787  -0.00032  -2.90531
   D58        1.17443   0.00015   0.02254  -0.00304   0.01950   1.19393
   D59        0.16850  -0.00029  -0.00583  -0.00494  -0.01077   0.15772
   D60       -2.03527  -0.00009   0.00915  -0.00010   0.00905  -2.02622
   D61       -0.53455  -0.00021   0.02795  -0.00270   0.02528  -0.50927
   D62        1.62725   0.00013   0.01789  -0.00453   0.01339   1.64064
   D63       -2.73142   0.00005   0.04569   0.00336   0.04902  -2.68240
   D64       -0.56962   0.00038   0.03563   0.00153   0.03713  -0.53249
   D65        2.38306  -0.00030   0.01806   0.00468   0.02274   2.40580
   D66       -1.75633   0.00005   0.01311   0.00411   0.01721  -1.73912
   D67       -0.69137  -0.00001   0.03159   0.00185   0.03344  -0.65793
   D68        1.45243   0.00033   0.02663   0.00128   0.02791   1.48034
   D69        0.15204  -0.00074   0.02785  -0.00059   0.02726   0.17930
   D70        2.36278  -0.00009   0.02369  -0.00025   0.02344   2.38622
   D71       -0.03554  -0.00100  -0.04466  -0.01386  -0.05852  -0.09406
   D72       -2.98994  -0.00040  -0.04751   0.01265  -0.03485  -3.02479
   D73       -2.97835  -0.00009  -0.01790   0.02144   0.00353  -2.97482
   D74        0.00341  -0.00063  -0.01495  -0.00151  -0.01645  -0.01304
   D75        0.13773   0.00015  -0.00927   0.02697   0.01769   0.15542
   D76        3.11948  -0.00039  -0.00632   0.00402  -0.00229   3.11720
         Item               Value     Threshold  Converged?
 Maximum Force            0.003403     0.000450     NO 
 RMS     Force            0.000580     0.000300     NO 
 Maximum Displacement     0.232321     0.001800     NO 
 RMS     Displacement     0.046067     0.001200     NO 
 Predicted change in Energy=-2.649711D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 23:01:42 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.877799    1.491400   -0.469368
      2          6           0       -4.109330    0.354049    0.184755
      3          1           0       -5.861314    1.569605   -0.021783
      4          1           0       -5.019338    1.292068   -1.524372
      5          1           0       -4.359080    2.436978   -0.361184
      6          1           0       -4.638104   -0.584968    0.057893
      7          6           0        3.121263    2.871132   -0.480241
      8          6           0        2.518392    1.668566    0.233872
      9          1           0        3.265341    2.671852   -1.536963
     10          1           0        4.072397    3.165480   -0.049470
     11          1           0        2.454396    3.718203   -0.374141
     12          6           0        3.345301    0.399434    0.116544
     13          7           0        1.156648    1.361993   -0.228027
     14          1           0        2.460124    1.873061    1.299697
     15          8           0        4.645715    0.486098    0.268841
     16          1           0        4.949746    1.381309    0.410424
     17          8           0        2.840256   -0.675518   -0.072814
     18         29           0        0.560014   -0.552019    0.136165
     19         17           0        0.069767   -2.721148    0.543464
     20          8           0        0.717467   -0.162775    2.172482
     21          8           0        0.230603   -0.716409   -1.913753
     22          1           0        0.524203   -1.544204   -2.290337
     23          1           0        1.106544    1.461107   -1.232809
     24          1           0        0.516212    2.043621    0.150053
     25          1           0       -0.690973   -0.610569   -2.160383
     26          1           0        0.690399   -0.971026    2.682814
     27          1           0        0.104153    0.444312    2.584303
     28          7           0       -3.996120    0.572969    1.653388
     29          6           0       -2.701383    0.176478   -0.345146
     30          8           0       -1.740778    0.267388    0.362996
     31          8           0       -2.562680   -0.098010   -1.624363
     32          1           0       -3.379449   -0.174370   -2.118248
     33          1           0       -4.910628    0.546296    2.092509
     34          1           0       -3.576574    1.470961    1.872652
     35          1           0       -3.418272   -0.137006    2.093644
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520523   0.000000
     3  H    1.083397   2.142354   0.000000
     4  H    1.082959   2.151537   1.744627   0.000000
     5  H    1.083925   2.167722   1.767551   1.760616   0.000000
     6  H    2.155634   1.085103   2.478865   2.484385   3.063599
     7  C    8.117190   7.685011   9.087950   8.357813   7.493877
     8  C    7.431660   6.757001   8.384189   7.749229   6.945802
     9  H    8.297226   7.919741   9.317003   8.398802   7.718123
    10  H    9.115090   8.654459  10.061123   9.399184   8.468629
    11  H    7.663472   7.396782   8.596026   7.941402   6.932904
    12  C    8.315951   7.455080   9.281712   8.570682   7.983563
    13  N    6.040658   5.377440   7.024061   6.310959   5.621083
    14  H    7.557802   6.834341   8.431176   8.015939   7.041169
    15  O    9.604837   8.756444  10.566745   9.862984   9.235214
    16  H    9.867461   9.119925  10.821334  10.155493   9.400215
    17  O    8.026279   7.030156   8.986684   8.231138   7.848644
    18  Cu   5.840552   4.756689   6.764591   6.106326   5.777451
    19  Cl   6.576457   5.200995   7.342191   6.803002   6.858522
    20  O    6.404894   5.245582   7.148167   6.978125   6.240954
    21  O    5.749473   4.938080   6.776198   5.634491   5.780961
    22  H    6.458517   5.585612   7.457678   6.273913   6.589225
    23  H    6.032920   5.517282   7.073146   6.135146   5.620062
    24  H    5.457471   4.924580   6.397426   5.831882   4.917780
    25  H    4.980694   4.256210   6.004930   4.770669   5.097025
    26  H    6.855991   5.570773   7.529581   7.444669   6.810113
    27  H    5.936425   4.849681   6.606418   6.621938   5.706755
    28  N    2.475271   1.489169   2.697856   3.415002   2.768532
    29  C    2.545828   1.514808   3.468505   2.829847   2.803226
    30  O    3.468708   2.376830   4.338507   3.919322   3.476645
    31  O    3.036447   2.422682   4.028670   2.824444   3.353929
    32  H    2.781842   2.473010   3.687311   2.278676   3.296375
    33  H    2.730844   2.078115   2.534008   3.694566   3.146346
    34  H    2.679302   2.092920   2.969621   3.695043   2.556467
    35  H    3.369118   2.088672   3.654587   4.206626   3.679224
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.511286   0.000000
     8  C    7.504986   1.523016   0.000000
     9  H    8.695682   1.084957   2.168035   0.000000
    10  H    9.484209   1.084832   2.176228   1.762852   0.000000
    11  H    8.307074   1.083281   2.138875   1.761999   1.740357
    12  C    8.044081   2.552575   1.519289   2.811470   2.864828
    13  N    6.119768   2.490145   1.470266   2.806355   3.433080
    14  H    7.613726   2.145094   1.086828   3.055009   2.467797
    15  O    9.347779   2.928048   2.434124   3.153392   2.758461
    16  H    9.793742   2.521152   2.454622   2.880110   2.040713
    17  O    7.480050   3.581018   2.385872   3.678222   4.033855
    18  Cu   5.198812   4.319480   2.962395   4.528962   5.117723
    19  Cl   5.192600   6.452379   5.035990   6.604870   7.143179
    20  O    5.773376   4.692523   3.217973   5.318530   5.222060
    21  O    5.254424   4.825072   3.941367   4.564199   5.770962
    22  H    5.751846   5.432896   4.546462   5.084933   6.308114
    23  H    6.233243   2.571696   2.046340   2.493756   3.619595
    24  H    5.786618   2.805056   2.038729   3.286094   3.734278
    25  H    4.527830   5.429389   4.607270   5.178355   6.434609
    26  H    5.952494   5.538610   4.038108   6.140636   6.001164
    27  H    5.470938   4.938000   3.584951   5.651538   5.485297
    28  N    2.073297   7.777601   6.756791   8.204418   8.644178
    29  C    2.119701   6.417368   5.459637   6.576406   7.409835
    30  O    3.035473   5.579424   4.485587   5.869626   6.508615
    31  O    2.715602   6.513987   5.691320   6.453341   7.560086
    32  H    2.547232   7.363247   6.611612   7.252042   8.424041
    33  H    2.343862   8.748439   7.739791   9.194429   9.599112
    34  H    2.940585   7.235856   6.314527   7.738179   8.066765
    35  H    2.415148   7.644560   6.477871   8.108124   8.462238
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471125   0.000000
    13  N    2.693923   2.415667   0.000000
    14  H    2.491247   2.086855   2.072241   0.000000
    15  O    3.957500   1.312167   3.631481   2.786241   0.000000
    16  H    3.507618   1.903862   3.846503   2.689023   0.955973
    17  O    4.420913   1.202684   2.647655   2.919511   2.173882
    18  Cu   4.699349   2.943376   2.037658   3.293211   4.217610
    19  Cl   6.927748   4.544162   4.295177   5.233780   5.594742
    20  O    4.956229   3.383559   2.877541   2.818375   4.413164
    21  O    5.194366   3.881823   2.831781   4.690669   5.069807
    22  H    5.923713   4.186812   3.619266   5.321075   5.259123
    23  H    2.765592   2.821335   1.010901   2.900943   3.966273
    24  H    2.614491   3.272341   1.008821   2.264854   4.415063
    25  H    5.641123   4.742996   3.322455   5.298112   5.965236
    26  H    5.869031   3.938579   3.759436   3.624055   4.857469
    27  H    4.999440   4.073928   3.139919   3.040089   5.097931
    28  N    7.457381   7.502564   5.541959   6.595334   8.752476
    29  C    6.255135   6.068381   4.037767   5.676712   7.379206
    30  O    5.481877   5.093757   3.153180   4.593819   6.390930
    31  O    6.426320   6.179194   4.232584   6.137085   7.475718
    32  H    7.226879   7.109558   5.148740   7.069296   8.398671
    33  H    8.389811   8.490369   6.546915   7.531059   9.728981
    34  H    6.816947   7.221110   5.179587   6.077145   8.434939
    35  H    7.445859   7.067008   5.344815   6.263087   8.291323
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985633   0.000000
    18  Cu   4.804448   2.293125   0.000000
    19  Cl   6.376680   3.498572   2.260831   0.000000
    20  O    4.837482   3.132171   2.079156   3.101369   0.000000
    21  O    5.663261   3.193903   2.082715   3.175336   4.152212
    22  H    5.952997   3.322066   2.621760   3.101956   4.675730
    23  H    4.180524   2.986053   2.495087   4.660612   3.792675
    24  H    4.490286   3.583932   2.596046   4.801781   2.999818
    25  H    6.511094   4.102651   2.615824   3.513411   4.577985
    26  H    5.370221   3.507520   2.584180   2.832831   0.956264
    27  H    5.392911   3.974991   2.682138   3.766476   0.956193
    28  N    9.067905   7.160624   4.932132   5.349259   4.798821
    29  C    7.782176   5.613361   3.376252   4.106718   4.259352
    30  O    6.782785   4.697326   2.452860   3.498855   3.082572
    31  O    7.922455   5.650888   3.613420   4.302337   5.017927
    32  H    8.842500   6.566558   4.554599   5.046571   5.932556
    33  H   10.037611   8.139881   5.912826   6.154678   5.673150
    34  H    8.651259   7.040449   4.921301   5.712821   4.604105
    35  H    8.669615   6.644750   4.453170   4.609475   4.136570
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955647   0.000000
    23  H    2.443876   3.238731   0.000000
    24  H    3.458126   4.339131   1.612490   0.000000
    25  H    0.959860   1.537926   2.895393   3.720233   0.000000
    26  H    4.626518   5.008830   4.628234   3.941232   5.049225
    27  H    4.647125   5.281359   4.075415   2.941624   4.925144
    28  N    5.679100   6.361502   5.929259   4.978351   5.183590
    29  C    3.443009   4.141125   4.115643   3.752914   2.820687
    30  O    3.168246   3.930925   3.475456   2.879991   2.870599
    31  O    2.875517   3.473305   4.005916   4.149062   2.013286
    32  H    3.656242   4.140599   4.856225   5.024028   2.723958
    33  H    6.639037   7.288135   6.935487   5.955309   6.101714
    34  H    5.797935   6.575566   5.619215   4.477296   5.378181
    35  H    5.450617   6.061567   5.838939   4.900290   5.075349
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.535112   0.000000
    28  N    5.040545   4.206589   0.000000
    29  C    4.689295   4.065026   2.414061   0.000000
    30  O    3.581319   2.892970   2.616307   1.196867   0.000000
    31  O    5.467764   5.011884   3.639864   1.315666   2.181429
    32  H    6.344172   5.884916   3.894103   1.930481   3.006155
    33  H    5.832858   5.039870   1.014822   3.310543   3.621734
    34  H    4.982642   3.886927   1.015129   2.712983   2.664170
    35  H    4.233661   3.603630   1.015775   2.561230   2.443904
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957531   0.000000
    33  H    4.443323   4.538099   0.000000
    34  H    3.964689   4.321256   1.638000   0.000000
    35  H    3.815381   4.212236   1.641350   1.630784   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.56D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.822276   -1.674542   -0.280352
      2          6           0        4.088342   -0.426525    0.184174
      3          1           0        5.801033   -1.713525    0.182535
      4          1           0        4.974218   -1.644697   -1.352183
      5          1           0        4.272948   -2.575479   -0.032475
      6          1           0        4.647580    0.464739   -0.081060
      7          6           0       -3.216986   -2.788873   -0.148826
      8          6           0       -2.578431   -1.510052    0.376950
      9          1           0       -3.350506   -2.750420   -1.224849
     10          1           0       -4.178759   -2.983458    0.313766
     11          1           0       -2.578170   -3.629890    0.092218
     12          6           0       -3.363563   -0.248954    0.058453
     13          7           0       -1.205752   -1.321020   -0.114681
     14          1           0       -2.530879   -1.549572    1.462019
     15          8           0       -4.666670   -0.270441    0.210874
     16          1           0       -4.999928   -1.123199    0.485880
     17          8           0       -2.823422    0.767665   -0.289659
     18         29           0       -0.549163    0.606666   -0.044193
     19         17           0        0.009149    2.796262    0.028689
     20          8           0       -0.726901    0.540996    2.026310
     21          8           0       -0.206750    0.442811   -2.092023
     22          1           0       -0.472076    1.211447   -2.594080
     23          1           0       -1.155005   -1.575311   -1.091759
     24          1           0       -0.589067   -1.955912    0.369398
     25          1           0        0.711879    0.271487   -2.311342
     26          1           0       -0.675767    1.416992    2.406384
     27          1           0       -0.135052   -0.014236    2.532016
     28          7           0        3.962494   -0.412857    1.667953
     29          6           0        2.688894   -0.288837   -0.379058
     30          8           0        1.723144   -0.239474    0.326195
     31          8           0        2.564026   -0.210568   -1.686444
     32          1           0        3.384724   -0.236787   -2.179022
     33          1           0        4.875692   -0.347416    2.105732
     34          1           0        3.513393   -1.252781    2.019127
     35          1           0        3.406133    0.374186    1.988614
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6045764      0.2188563      0.1952393
 Leave Link  202 at Thu Mar  4 23:01:42 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1933.1652788930 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2637
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.20D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     163
 GePol: Fraction of low-weight points (<1% of avg)   =       6.18%
 GePol: Cavity surface area                          =    349.306 Ang**2
 GePol: Cavity volume                                =    366.301 Ang**3
 Leave Link  301 at Thu Mar  4 23:01:42 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.87D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 23:01:43 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 23:01:43 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987    0.004196   -0.000484   -0.003008 Ang=   0.59 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77594563791    
 Leave Link  401 at Thu Mar  4 23:01:54 2021, MaxMem=   805306368 cpu:        43.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20861307.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2605.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.89D-15 for   1982    549.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2636.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.77D-11 for   2293   2202.
 E= -2901.19470589735    
 DIIS: error= 1.29D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19470589735     IErMin= 1 ErrMin= 1.29D-03
 ErrMax= 1.29D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-02 BMatP= 1.39D-02
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 GapD=    0.433 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.08D-04 MaxDP=5.38D-02              OVMax= 1.31D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.07D-04    CP:  9.98D-01
 E= -2901.19990269512     Delta-E=       -0.005196797772 Rises=F Damp=F
 DIIS: error= 3.21D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19990269512     IErMin= 2 ErrMin= 3.21D-04
 ErrMax= 3.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-04 BMatP= 1.39D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03
 Coeff-Com: -0.127D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.127D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.02D-04 MaxDP=2.02D-02 DE=-5.20D-03 OVMax= 3.33D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.79D-05    CP:  9.96D-01  1.09D+00
 E= -2901.20007706998     Delta-E=       -0.000174374858 Rises=F Damp=F
 DIIS: error= 2.05D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20007706998     IErMin= 3 ErrMin= 2.05D-04
 ErrMax= 2.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 3.93D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03
 Coeff-Com: -0.662D-01 0.481D+00 0.585D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.661D-01 0.480D+00 0.586D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.04D-05 MaxDP=3.96D-03 DE=-1.74D-04 OVMax= 1.65D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.68D-05    CP:  9.96D-01  1.08D+00  8.99D-01
 E= -2901.20009971097     Delta-E=       -0.000022640989 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20009971097     IErMin= 4 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 1.37D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com:  0.365D-03-0.467D-01 0.255D+00 0.791D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.364D-03-0.467D-01 0.255D+00 0.791D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.00D-06 MaxDP=1.29D-03 DE=-2.26D-05 OVMax= 6.01D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.07D-06    CP:  9.96D-01  1.08D+00  9.55D-01  9.79D-01
 E= -2901.20010454886     Delta-E=       -0.000004837890 Rises=F Damp=F
 DIIS: error= 9.09D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20010454886     IErMin= 5 ErrMin= 9.09D-05
 ErrMax= 9.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 2.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.380D-02-0.483D-01 0.786D-01 0.346D+00 0.620D+00
 Coeff:      0.380D-02-0.483D-01 0.786D-01 0.346D+00 0.620D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.67D-06 MaxDP=5.57D-04 DE=-4.84D-06 OVMax= 4.00D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.25D-06    CP:  9.96D-01  1.08D+00  9.61D-01  1.02D+00  9.68D-01
 E= -2901.20010545750     Delta-E=       -0.000000908640 Rises=F Damp=F
 DIIS: error= 8.56D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20010545750     IErMin= 6 ErrMin= 8.56D-05
 ErrMax= 8.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-07 BMatP= 2.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-02-0.946D-02-0.199D-01-0.237D-01 0.208D+00 0.844D+00
 Coeff:      0.134D-02-0.946D-02-0.199D-01-0.237D-01 0.208D+00 0.844D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.66D-06 MaxDP=1.18D-04 DE=-9.09D-07 OVMax= 5.08D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  9.96D-01  1.08D+00  9.67D-01  1.04D+00  1.01D+00
                    CP:  1.38D+00
 E= -2901.20010628214     Delta-E=       -0.000000824636 Rises=F Damp=F
 DIIS: error= 7.84D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20010628214     IErMin= 7 ErrMin= 7.84D-05
 ErrMax= 7.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 6.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.906D-03 0.149D-01-0.378D-01-0.141D+00-0.155D+00 0.322D+00
 Coeff-Com:  0.999D+00
 Coeff:     -0.906D-03 0.149D-01-0.378D-01-0.141D+00-0.155D+00 0.322D+00
 Coeff:      0.999D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=1.54D-04 DE=-8.25D-07 OVMax= 6.70D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.46D-07    CP:  9.96D-01  1.08D+00  9.68D-01  1.05D+00  1.08D+00
                    CP:  1.66D+00  1.81D+00
 E= -2901.20010721675     Delta-E=       -0.000000934617 Rises=F Damp=F
 DIIS: error= 6.84D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20010721675     IErMin= 8 ErrMin= 6.84D-05
 ErrMax= 6.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-07 BMatP= 4.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-02 0.212D-01-0.316D-02-0.691D-01-0.329D+00-0.706D+00
 Coeff-Com:  0.638D+00 0.145D+01
 Coeff:     -0.214D-02 0.212D-01-0.316D-02-0.691D-01-0.329D+00-0.706D+00
 Coeff:      0.638D+00 0.145D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.08D-06 MaxDP=3.08D-04 DE=-9.35D-07 OVMax= 1.31D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.80D-07    CP:  9.96D-01  1.08D+00  9.64D-01  1.07D+00  1.17D+00
                    CP:  2.14D+00  3.00D+00  3.00D+00
 E= -2901.20010869835     Delta-E=       -0.000001481594 Rises=F Damp=F
 DIIS: error= 4.91D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20010869835     IErMin= 9 ErrMin= 4.91D-05
 ErrMax= 4.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 3.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-04-0.722D-02 0.396D-01 0.125D+00 0.275D-01-0.681D+00
 Coeff-Com: -0.933D+00 0.682D+00 0.175D+01
 Coeff:      0.257D-04-0.722D-02 0.396D-01 0.125D+00 0.275D-01-0.681D+00
 Coeff:     -0.933D+00 0.682D+00 0.175D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.98D-06 MaxDP=4.96D-04 DE=-1.48D-06 OVMax= 2.09D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.18D-06    CP:  9.96D-01  1.08D+00  9.65D-01  1.08D+00  1.24D+00
                    CP:  2.83D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20011004339     Delta-E=       -0.000001345044 Rises=F Damp=F
 DIIS: error= 1.71D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20011004339     IErMin=10 ErrMin= 1.71D-05
 ErrMax= 1.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-08 BMatP= 2.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.870D-03-0.121D-01 0.191D-01 0.846D-01 0.146D+00-0.336D-01
 Coeff-Com: -0.705D+00-0.284D+00 0.854D+00 0.931D+00
 Coeff:      0.870D-03-0.121D-01 0.191D-01 0.846D-01 0.146D+00-0.336D-01
 Coeff:     -0.705D+00-0.284D+00 0.854D+00 0.931D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.36D-06 MaxDP=2.32D-04 DE=-1.35D-06 OVMax= 9.65D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  9.96D-01  1.08D+00  9.66D-01  1.08D+00  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
 E= -2901.20011023522     Delta-E=       -0.000000191831 Rises=F Damp=F
 DIIS: error= 3.66D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20011023522     IErMin=11 ErrMin= 3.66D-06
 ErrMax= 3.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 4.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03-0.104D-02-0.132D-02-0.110D-02 0.191D-01 0.600D-01
 Coeff-Com:  0.119D-01-0.129D+00-0.501D-01 0.126D+00 0.966D+00
 Coeff:      0.124D-03-0.104D-02-0.132D-02-0.110D-02 0.191D-01 0.600D-01
 Coeff:      0.119D-01-0.129D+00-0.501D-01 0.126D+00 0.966D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.59D-07 MaxDP=2.62D-05 DE=-1.92D-07 OVMax= 1.06D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  9.96D-01  1.08D+00  9.65D-01  1.08D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.17D+00
 E= -2901.20011024035     Delta-E=       -0.000000005128 Rises=F Damp=F
 DIIS: error= 3.90D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20011024035     IErMin=11 ErrMin= 3.66D-06
 ErrMax= 3.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 2.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.571D-04 0.103D-02-0.260D-02-0.994D-02-0.917D-02 0.239D-01
 Coeff-Com:  0.863D-01-0.168D-01-0.111D+00-0.651D-01 0.323D+00 0.780D+00
 Coeff:     -0.571D-04 0.103D-02-0.260D-02-0.994D-02-0.917D-02 0.239D-01
 Coeff:      0.863D-01-0.168D-01-0.111D+00-0.651D-01 0.323D+00 0.780D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.95D-08 MaxDP=1.09D-05 DE=-5.13D-09 OVMax= 2.17D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.94D-08    CP:  9.96D-01  1.08D+00  9.65D-01  1.08D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.21D+00  1.23D+00
 E= -2901.20011024149     Delta-E=       -0.000000001142 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20011024149     IErMin=11 ErrMin= 3.66D-06
 ErrMax= 3.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-10 BMatP= 1.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.401D-04 0.420D-03-0.194D-04-0.111D-02-0.592D-02-0.127D-01
 Coeff-Com:  0.106D-01 0.295D-01-0.282D-02-0.432D-01-0.198D+00 0.129D+00
 Coeff-Com:  0.109D+01
 Coeff:     -0.401D-04 0.420D-03-0.194D-04-0.111D-02-0.592D-02-0.127D-01
 Coeff:      0.106D-01 0.295D-01-0.282D-02-0.432D-01-0.198D+00 0.129D+00
 Coeff:      0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.56D-08 MaxDP=6.00D-06 DE=-1.14D-09 OVMax= 2.24D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.04D-08    CP:  9.96D-01  1.08D+00  9.65D-01  1.08D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.23D+00  1.43D+00  1.58D+00
 E= -2901.20011024264     Delta-E=       -0.000000001151 Rises=F Damp=F
 DIIS: error= 3.27D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20011024264     IErMin=14 ErrMin= 3.27D-06
 ErrMax= 3.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-10 BMatP= 6.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.599D-04-0.989D-03 0.216D-02 0.849D-02 0.929D-02-0.176D-01
 Coeff-Com: -0.718D-01 0.416D-02 0.931D-01 0.655D-01-0.211D+00-0.684D+00
 Coeff-Com: -0.338D+00 0.214D+01
 Coeff:      0.599D-04-0.989D-03 0.216D-02 0.849D-02 0.929D-02-0.176D-01
 Coeff:     -0.718D-01 0.416D-02 0.931D-01 0.655D-01-0.211D+00-0.684D+00
 Coeff:     -0.338D+00 0.214D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.25D-05 DE=-1.15D-09 OVMax= 4.90D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.82D-08    CP:  9.96D-01  1.08D+00  9.65D-01  1.08D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.24D+00  1.71D+00  2.56D+00  2.93D+00
 E= -2901.20011024489     Delta-E=       -0.000000002249 Rises=F Damp=F
 DIIS: error= 2.31D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20011024489     IErMin=15 ErrMin= 2.31D-06
 ErrMax= 2.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 4.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.555D-04-0.698D-03 0.729D-03 0.377D-02 0.796D-02 0.677D-02
 Coeff-Com: -0.335D-01-0.234D-01 0.304D-01 0.602D-01 0.106D+00-0.364D+00
 Coeff-Com: -0.116D+01 0.784D+00 0.159D+01
 Coeff:      0.555D-04-0.698D-03 0.729D-03 0.377D-02 0.796D-02 0.677D-02
 Coeff:     -0.335D-01-0.234D-01 0.304D-01 0.602D-01 0.106D+00-0.364D+00
 Coeff:     -0.116D+01 0.784D+00 0.159D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=1.59D-05 DE=-2.25D-09 OVMax= 6.30D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  9.96D-01  1.08D+00  9.65D-01  1.08D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.24D+00  1.95D+00  3.00D+00  3.00D+00  2.21D+00
 E= -2901.20011024662     Delta-E=       -0.000000001730 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20011024662     IErMin=16 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-11 BMatP= 2.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-04 0.358D-03-0.111D-02-0.394D-02-0.287D-02 0.156D-01
 Coeff-Com:  0.315D-01-0.110D-01-0.503D-01-0.164D-01 0.188D+00 0.279D+00
 Coeff-Com: -0.323D+00-0.997D+00 0.714D+00 0.118D+01
 Coeff:     -0.162D-04 0.358D-03-0.111D-02-0.394D-02-0.287D-02 0.156D-01
 Coeff:      0.315D-01-0.110D-01-0.503D-01-0.164D-01 0.188D+00 0.279D+00
 Coeff:     -0.323D+00-0.997D+00 0.714D+00 0.118D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.11D-07 MaxDP=1.13D-05 DE=-1.73D-09 OVMax= 4.48D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.23D-08    CP:  9.96D-01  1.08D+00  9.65D-01  1.08D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.24D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00
 E= -2901.20011024707     Delta-E=       -0.000000000450 Rises=F Damp=F
 DIIS: error= 1.86D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20011024707     IErMin=17 ErrMin= 1.86D-07
 ErrMax= 1.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 9.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-04 0.266D-03-0.601D-03-0.229D-02-0.253D-02 0.566D-02
 Coeff-Com:  0.184D-01-0.490D-03-0.265D-01-0.164D-01 0.641D-01 0.177D+00
 Coeff-Com:  0.514D-01-0.541D+00 0.297D-01 0.489D+00 0.755D+00
 Coeff:     -0.158D-04 0.266D-03-0.601D-03-0.229D-02-0.253D-02 0.566D-02
 Coeff:      0.184D-01-0.490D-03-0.265D-01-0.164D-01 0.641D-01 0.177D+00
 Coeff:      0.514D-01-0.541D+00 0.297D-01 0.489D+00 0.755D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.31D-08 MaxDP=2.20D-06 DE=-4.50D-10 OVMax= 8.67D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  9.96D-01  1.08D+00  9.65D-01  1.08D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.24D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.94D+00  1.22D+00
 E= -2901.20011024718     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 9.70D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.20011024718     IErMin=18 ErrMin= 9.70D-08
 ErrMax= 9.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 1.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.268D-05 0.291D-04-0.149D-04-0.895D-04-0.418D-03-0.730D-03
 Coeff-Com:  0.237D-03 0.248D-02-0.393D-03-0.275D-02-0.120D-01 0.139D-01
 Coeff-Com:  0.870D-01-0.769D-02-0.144D+00-0.535D-01 0.324D+00 0.793D+00
 Coeff:     -0.268D-05 0.291D-04-0.149D-04-0.895D-04-0.418D-03-0.730D-03
 Coeff:      0.237D-03 0.248D-02-0.393D-03-0.275D-02-0.120D-01 0.139D-01
 Coeff:      0.870D-01-0.769D-02-0.144D+00-0.535D-01 0.324D+00 0.793D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.55D-09 MaxDP=6.10D-07 DE=-1.02D-10 OVMax= 2.23D-06

 Error on total polarization charges =  0.01187
 SCF Done:  E(UBHandHLYP) =  -2901.20011025     A.U. after   18 cycles
            NFock= 18  Conv=0.75D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896919992141D+03 PE=-1.072128968845D+04 EE= 2.990004307171D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 23:22:55 2021, MaxMem=   805306368 cpu:      5041.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 Leave Link  701 at Thu Mar  4 23:23:03 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 23:23:03 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 23:25:20 2021, MaxMem=   805306368 cpu:       548.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.06387891D+00-6.14926632D+00 2.45674630D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000314298   -0.000199358    0.000232734
      2        6           0.000039499   -0.000133300   -0.000142301
      3        1           0.000110542   -0.000012854    0.000031446
      4        1           0.000109463    0.000102633   -0.000046344
      5        1           0.000097474   -0.000167267   -0.000004575
      6        1          -0.000006311    0.000030444   -0.000275295
      7        6           0.000036138   -0.000035062   -0.000018366
      8        6           0.000220622    0.000324685   -0.000066932
      9        1           0.000001832    0.000027211   -0.000023733
     10        1           0.000005837   -0.000027855   -0.000002259
     11        1          -0.000037482    0.000017531   -0.000013576
     12        6           0.000013129   -0.000057403    0.000448525
     13        7          -0.000119546    0.000159649    0.000038929
     14        1           0.000049972   -0.000096485   -0.000023084
     15        8          -0.000137476    0.000088504   -0.000106506
     16        1          -0.000033721    0.000090858   -0.000049473
     17        8           0.000159993   -0.000026009   -0.000123744
     18       29          -0.000092236    0.000097043   -0.000009573
     19       17          -0.000028562   -0.000066519    0.000016264
     20        8           0.000009646    0.000236628    0.000117417
     21        8          -0.000191092   -0.000168559   -0.000155581
     22        1          -0.000067601   -0.000023701    0.000003759
     23        1           0.000058116   -0.000002089   -0.000000537
     24        1          -0.000018508   -0.000061886   -0.000012288
     25        1           0.000269192   -0.000221988    0.000030087
     26        1          -0.000114681   -0.000014444    0.000103401
     27        1           0.000255791   -0.000243297   -0.000089700
     28        7           0.000047961   -0.000284344    0.000367927
     29        6          -0.000399793   -0.000045104   -0.000686278
     30        8          -0.000106343   -0.000094812    0.000095256
     31        8           0.000430317    0.000628902    0.000617791
     32        1          -0.000390834   -0.000363887    0.000020415
     33        1           0.000004655   -0.000027222   -0.000030826
     34        1           0.000403200    0.000413765   -0.000248736
     35        1          -0.000264896    0.000155595    0.000005757
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000686278 RMS     0.000195058
 Leave Link  716 at Thu Mar  4 23:25:21 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000682308 RMS     0.000193081
 Search for a local minimum.
 Step number  32 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19308D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     26   29   30   31   32
 DE= -2.57D-04 DEPred=-2.65D-04 R= 9.71D-01
 TightC=F SS=  1.41D+00  RLast= 2.89D-01 DXNew= 8.4090D-02 8.6564D-01
 Trust test= 9.71D-01 RLast= 2.89D-01 DXMaxT set to 8.41D-02
 ITU=  1 -1  0  0 -1 -1  0 -1  0 -1  0  0 -1  0  0  0  0  0  0  0
 ITU=  0  1  0  0  1 -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00007   0.00343   0.00380   0.00432   0.00463
     Eigenvalues ---    0.00529   0.00699   0.00757   0.00947   0.01230
     Eigenvalues ---    0.01451   0.01509   0.01668   0.02016   0.02425
     Eigenvalues ---    0.02687   0.02740   0.02893   0.03563   0.03796
     Eigenvalues ---    0.03935   0.04382   0.04678   0.04857   0.05012
     Eigenvalues ---    0.05422   0.05453   0.05534   0.05594   0.05770
     Eigenvalues ---    0.05788   0.06097   0.06214   0.06552   0.07772
     Eigenvalues ---    0.08322   0.08915   0.09909   0.11647   0.11753
     Eigenvalues ---    0.12179   0.12625   0.12806   0.13548   0.13985
     Eigenvalues ---    0.14657   0.15464   0.15746   0.15865   0.15980
     Eigenvalues ---    0.15999   0.16010   0.16078   0.16121   0.16270
     Eigenvalues ---    0.16473   0.16783   0.17153   0.17800   0.18075
     Eigenvalues ---    0.18826   0.19292   0.20245   0.24123   0.24544
     Eigenvalues ---    0.25102   0.26757   0.28556   0.30090   0.30283
     Eigenvalues ---    0.31055   0.33808   0.34557   0.35206   0.35402
     Eigenvalues ---    0.35404   0.35443   0.35553   0.35598   0.35674
     Eigenvalues ---    0.36014   0.38165   0.44542   0.45377   0.45811
     Eigenvalues ---    0.46135   0.48844   0.54322   0.56203   0.56225
     Eigenvalues ---    0.56377   0.56445   0.59536   0.64497   0.66869
     Eigenvalues ---    0.87296   1.02934   1.04504   1.35841
 Eigenvalue     1 is   7.29D-05 Eigenvector:
                          D12       D18       D15       D10       D16
   1                    0.24939   0.24747   0.24381   0.24316   0.24124
                          D11       D13       D17       D14       D63
   1                    0.23874   0.23758   0.23682   0.23316   0.23288
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29
 RFO step:  Lambda=-1.05468402D-05.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  7.48D-06 SmlDif=  1.00D-05
 RMS Error=  0.8293230496D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.72087   -0.01345   -0.50609    0.79867
 Iteration  1 RMS(Cart)=  0.01324029 RMS(Int)=  0.00017611
 Iteration  2 RMS(Cart)=  0.00021899 RMS(Int)=  0.00000635
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000635
 ITry= 1 IFail=0 DXMaxC= 7.01D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87337  -0.00027  -0.00065   0.00007  -0.00058   2.87279
    R2        2.04732  -0.00009  -0.00004   0.00064   0.00060   2.04792
    R3        2.04650   0.00000  -0.00004   0.00045   0.00041   2.04691
    R4        2.04832  -0.00008  -0.00001   0.00024   0.00023   2.04855
    R5        2.05055   0.00000  -0.00008   0.00012   0.00003   2.05058
    R6        2.81412   0.00014   0.00013  -0.00106  -0.00093   2.81319
    R7        2.86257  -0.00026  -0.00017  -0.00209  -0.00226   2.86031
    R8        2.87808  -0.00003   0.00011  -0.00010   0.00001   2.87809
    R9        2.05027   0.00000   0.00003   0.00002   0.00005   2.05033
   R10        2.05004   0.00001   0.00006  -0.00008  -0.00002   2.05002
   R11        2.04710   0.00003   0.00001   0.00013   0.00014   2.04724
   R12        2.87104  -0.00005   0.00031   0.00020   0.00051   2.87155
   R13        2.77840   0.00036   0.00008  -0.00061  -0.00052   2.77788
   R14        2.05381  -0.00004  -0.00006   0.00018   0.00013   2.05393
   R15        2.47964  -0.00018  -0.00013  -0.00013  -0.00026   2.47938
   R16        2.27274  -0.00001   0.00003  -0.00002   0.00001   2.27276
   R17        3.85062   0.00032   0.00019  -0.00147  -0.00128   3.84934
   R18        1.91033  -0.00001   0.00001   0.00008   0.00009   1.91042
   R19        1.90640  -0.00004  -0.00002  -0.00007  -0.00009   1.90630
   R20        1.80653   0.00005  -0.00001   0.00006   0.00005   1.80658
   R21        4.27235   0.00008  -0.00028   0.00002  -0.00025   4.27210
   R22        3.92904   0.00010   0.00090  -0.00013   0.00077   3.92980
   R23        3.93576   0.00029   0.00129   0.00091   0.00220   3.93796
   R24        1.80708   0.00008   0.00001  -0.00001   0.00001   1.80709
   R25        1.80694  -0.00037  -0.00027   0.00028   0.00001   1.80696
   R26        1.80591  -0.00001  -0.00006  -0.00008  -0.00014   1.80577
   R27        1.81387  -0.00002  -0.00006   0.00002  -0.00004   1.81383
   R28        3.80456   0.00024  -0.00407   0.00950   0.00543   3.80999
   R29        1.91774  -0.00002   0.00003  -0.00094  -0.00091   1.91682
   R30        1.91832   0.00048   0.00010  -0.00090  -0.00080   1.91752
   R31        1.91954  -0.00026  -0.00021  -0.00015  -0.00035   1.91918
   R32        2.26175  -0.00004  -0.00007   0.00078   0.00071   2.26247
   R33        2.48625  -0.00068  -0.00031  -0.00110  -0.00141   2.48484
   R34        1.80947   0.00036   0.00026   0.00019   0.00045   1.80992
    A1        1.91248  -0.00001   0.00022  -0.00027  -0.00006   1.91242
    A2        1.92566   0.00014  -0.00018  -0.00207  -0.00225   1.92342
    A3        1.94736  -0.00026  -0.00062  -0.00085  -0.00148   1.94589
    A4        1.87246   0.00005   0.00014   0.00314   0.00327   1.87573
    A5        1.90735   0.00010   0.00032   0.00030   0.00062   1.90797
    A6        1.89689  -0.00002   0.00016  -0.00007   0.00009   1.89698
    A7        1.92914  -0.00008  -0.00040   0.00110   0.00070   1.92983
    A8        1.93128  -0.00025  -0.00070  -0.00005  -0.00075   1.93053
    A9        1.98990   0.00019   0.00161  -0.00166  -0.00006   1.98984
   A10        1.85413   0.00032   0.00061  -0.00100  -0.00038   1.85375
   A11        1.88661   0.00002  -0.00104   0.00308   0.00203   1.88864
   A12        1.86666  -0.00018  -0.00013  -0.00145  -0.00158   1.86508
   A13        1.94359   0.00006   0.00002  -0.00016  -0.00014   1.94344
   A14        1.95531  -0.00006  -0.00001  -0.00002  -0.00003   1.95528
   A15        1.90479  -0.00002   0.00007  -0.00030  -0.00023   1.90457
   A16        1.89669   0.00000   0.00004   0.00011   0.00015   1.89685
   A17        1.89734  -0.00001  -0.00005   0.00004  -0.00002   1.89732
   A18        1.86364   0.00004  -0.00007   0.00035   0.00028   1.86392
   A19        1.99098  -0.00020  -0.00011   0.00062   0.00051   1.99149
   A20        1.96488  -0.00011   0.00000   0.00017   0.00017   1.96505
   A21        1.90972   0.00009   0.00036   0.00004   0.00040   1.91012
   A22        1.88142   0.00036   0.00007  -0.00047  -0.00040   1.88102
   A23        1.83598  -0.00008  -0.00024  -0.00024  -0.00049   1.83550
   A24        1.87304  -0.00004  -0.00011  -0.00018  -0.00029   1.87276
   A25        2.06606  -0.00041  -0.00014   0.00019   0.00005   2.06611
   A26        2.12967   0.00038   0.00056   0.00000   0.00056   2.13023
   A27        2.08688   0.00003  -0.00035  -0.00019  -0.00054   2.08634
   A28        1.99424   0.00067   0.00026   0.00103   0.00129   1.99553
   A29        1.91529  -0.00014  -0.00025   0.00082   0.00057   1.91586
   A30        1.90641  -0.00022   0.00019   0.00032   0.00050   1.90692
   A31        1.82888  -0.00013  -0.00039  -0.00277  -0.00316   1.82572
   A32        1.96254  -0.00030  -0.00013   0.00059   0.00046   1.96300
   A33        1.84917   0.00010   0.00030  -0.00018   0.00012   1.84930
   A34        1.97602  -0.00010  -0.00032  -0.00020  -0.00051   1.97550
   A35        1.54782  -0.00016  -0.00060   0.00298   0.00237   1.55019
   A36        1.51530   0.00052  -0.00083  -0.00080  -0.00163   1.51367
   A37        1.59040  -0.00004   0.00079  -0.00185  -0.00106   1.58934
   A38        1.63814  -0.00034   0.00088  -0.00074   0.00014   1.63828
   A39        1.94153   0.00003   0.00173   0.00305   0.00476   1.94629
   A40        2.08530   0.00008   0.00286   0.00324   0.00609   2.09138
   A41        1.86359  -0.00008  -0.00023   0.00062   0.00036   1.86395
   A42        1.99066  -0.00023   0.00055   0.00501   0.00554   1.99620
   A43        1.97801   0.00065   0.00114   0.00244   0.00355   1.98156
   A44        1.86422  -0.00018   0.00027   0.00040   0.00064   1.86486
   A45        2.59109   0.00063  -0.00183  -0.00222  -0.00404   2.58705
   A46        1.93304   0.00003   0.00000  -0.00269  -0.00270   1.93034
   A47        1.95463  -0.00049  -0.00098  -0.00215  -0.00313   1.95150
   A48        1.94759   0.00021   0.00075   0.00132   0.00207   1.94966
   A49        1.87782   0.00025   0.00047   0.00244   0.00291   1.88074
   A50        1.88255  -0.00009  -0.00013  -0.00013  -0.00026   1.88229
   A51        1.86457   0.00011  -0.00010   0.00146   0.00137   1.86594
   A52        2.12952  -0.00032   0.00012  -0.00123  -0.00112   2.12840
   A53        2.05168   0.00037   0.00010   0.00217   0.00226   2.05395
   A54        2.10192  -0.00005  -0.00025  -0.00084  -0.00110   2.10083
   A55        1.99324   0.00023   0.00165   0.00022   0.00188   1.99512
   A56        2.25930  -0.00001   0.00019  -0.00022  -0.00002   2.25928
   A57        2.01331  -0.00024  -0.00091  -0.00046  -0.00135   2.01196
   A58        3.15344   0.00018   0.00005  -0.00154  -0.00149   3.15195
   A59        3.22853  -0.00038   0.00167  -0.00259  -0.00092   3.22762
   A60        3.06373   0.00013  -0.00250   0.00712   0.00462   3.06835
   A61        3.03658   0.00015   0.00040  -0.00512  -0.00472   3.03186
    D1        1.03676   0.00009  -0.00265  -0.00482  -0.00748   1.02928
    D2       -1.01226  -0.00010  -0.00273  -0.00424  -0.00697  -1.01923
    D3       -3.11713   0.00019  -0.00317  -0.00115  -0.00432  -3.12145
    D4       -1.02114  -0.00005  -0.00285  -0.00726  -0.01010  -1.03124
    D5       -3.07016  -0.00025  -0.00292  -0.00668  -0.00960  -3.07976
    D6        1.10816   0.00004  -0.00336  -0.00359  -0.00695   1.10121
    D7       -3.13167   0.00004  -0.00251  -0.00519  -0.00770  -3.13937
    D8        1.10250  -0.00015  -0.00259  -0.00461  -0.00720   1.09530
    D9       -1.00237   0.00014  -0.00303  -0.00152  -0.00455  -1.00692
   D10        1.12836  -0.00007  -0.00334  -0.02934  -0.03267   1.09569
   D11       -0.96790  -0.00008  -0.00328  -0.02915  -0.03243  -1.00033
   D12       -3.05729  -0.00002  -0.00300  -0.03045  -0.03345  -3.09074
   D13       -0.96619  -0.00003  -0.00284  -0.03003  -0.03287  -0.99905
   D14       -3.06245  -0.00004  -0.00278  -0.02984  -0.03262  -3.09507
   D15        1.13135   0.00002  -0.00250  -0.03114  -0.03364   1.09770
   D16       -2.97808  -0.00012  -0.00187  -0.03241  -0.03427  -3.01235
   D17        1.20884  -0.00013  -0.00181  -0.03221  -0.03403   1.17482
   D18       -0.88055  -0.00007  -0.00153  -0.03352  -0.03505  -0.91560
   D19        2.09492  -0.00015  -0.00385  -0.02053  -0.02438   2.07054
   D20       -1.05821  -0.00010  -0.00579  -0.01047  -0.01626  -1.07448
   D21       -2.03571  -0.00011  -0.00405  -0.01795  -0.02200  -2.05771
   D22        1.09434  -0.00006  -0.00600  -0.00789  -0.01388   1.08046
   D23       -0.04568   0.00018  -0.00391  -0.01834  -0.02225  -0.06793
   D24        3.08437   0.00023  -0.00585  -0.00828  -0.01413   3.07023
   D25        1.01380   0.00014   0.00017   0.00083   0.00100   1.01480
   D26       -1.13740  -0.00010   0.00015   0.00085   0.00100  -1.13640
   D27        3.06472  -0.00004   0.00004   0.00094   0.00098   3.06570
   D28       -1.11454   0.00014   0.00011   0.00082   0.00092  -1.11361
   D29        3.01745  -0.00010   0.00009   0.00083   0.00092   3.01837
   D30        0.93638  -0.00003  -0.00002   0.00093   0.00091   0.93728
   D31        3.10852   0.00015   0.00016   0.00059   0.00074   3.10926
   D32        0.95731  -0.00009   0.00014   0.00060   0.00074   0.95805
   D33       -1.12376  -0.00002   0.00003   0.00070   0.00072  -1.12303
   D34        0.75705  -0.00011  -0.00262  -0.00140  -0.00402   0.75303
   D35       -2.42133   0.00004  -0.00041  -0.00125  -0.00166  -2.42300
   D36        2.95286  -0.00013  -0.00264  -0.00110  -0.00374   2.94912
   D37       -0.22552   0.00002  -0.00043  -0.00096  -0.00138  -0.22690
   D38       -1.33583  -0.00005  -0.00284  -0.00164  -0.00448  -1.34030
   D39        1.76898   0.00010  -0.00063  -0.00149  -0.00212   1.76686
   D40        2.76763   0.00008  -0.00304  -0.00057  -0.00361   2.76402
   D41        0.71979  -0.00008  -0.00253   0.00172  -0.00082   0.71898
   D42       -1.30032   0.00001  -0.00286   0.00129  -0.00157  -1.30189
   D43        0.55646   0.00015  -0.00296  -0.00113  -0.00409   0.55237
   D44       -1.49137  -0.00001  -0.00245   0.00116  -0.00130  -1.49267
   D45        2.77170   0.00008  -0.00278   0.00073  -0.00205   2.76965
   D46       -1.41326   0.00010  -0.00267  -0.00054  -0.00320  -1.41646
   D47        2.82209  -0.00007  -0.00216   0.00175  -0.00041   2.82169
   D48        0.80198   0.00002  -0.00248   0.00132  -0.00116   0.80081
   D49       -0.03971   0.00004   0.00057  -0.00010   0.00047  -0.03924
   D50        3.13774  -0.00012  -0.00160  -0.00024  -0.00185   3.13589
   D51        1.10738  -0.00020   0.00125   0.00233   0.00358   1.11096
   D52       -2.14568  -0.00001   0.00132  -0.00201  -0.00069  -2.14637
   D53       -3.07898  -0.00009   0.00082   0.00206   0.00288  -3.07610
   D54       -0.04886   0.00010   0.00089  -0.00228  -0.00139  -0.05024
   D55       -1.07854  -0.00019   0.00089   0.00055   0.00143  -1.07711
   D56        1.95159   0.00000   0.00095  -0.00379  -0.00284   1.94875
   D57       -2.90531  -0.00013   0.00326  -0.01433  -0.01106  -2.91637
   D58        1.19393  -0.00011  -0.00061  -0.02099  -0.02162   1.17231
   D59        0.15772  -0.00002   0.00078  -0.00711  -0.00632   0.15141
   D60       -2.02622  -0.00001  -0.00309  -0.01377  -0.01688  -2.04310
   D61       -0.50927  -0.00002  -0.00079  -0.02114  -0.02194  -0.53121
   D62        1.64064   0.00001   0.00167  -0.01592  -0.01425   1.62639
   D63       -2.68240   0.00004  -0.00508  -0.02477  -0.02984  -2.71224
   D64       -0.53249   0.00007  -0.00262  -0.01955  -0.02215  -0.55464
   D65        2.40580   0.00011  -0.00374  -0.00671  -0.01046   2.39534
   D66       -1.73912   0.00020  -0.00203  -0.00021  -0.00225  -1.74137
   D67       -0.65793  -0.00002  -0.00124  -0.01383  -0.01508  -0.67301
   D68        1.48034   0.00007   0.00047  -0.00733  -0.00687   1.47347
   D69        0.17930   0.00022  -0.00409  -0.00739  -0.01147   0.16783
   D70        2.38622   0.00023  -0.00238   0.00107  -0.00131   2.38491
   D71       -0.09406   0.00002   0.00736   0.01496   0.02232  -0.07174
   D72       -3.02479   0.00013   0.00158   0.01775   0.01933  -3.00546
   D73       -2.97482  -0.00016  -0.00394  -0.00582  -0.00976  -2.98458
   D74       -0.01304  -0.00023   0.00107  -0.00818  -0.00711  -0.02016
   D75        0.15542  -0.00011  -0.00585   0.00407  -0.00178   0.15364
   D76        3.11720  -0.00019  -0.00084   0.00171   0.00087   3.11807
         Item               Value     Threshold  Converged?
 Maximum Force            0.000682     0.000450     NO 
 RMS     Force            0.000193     0.000300     YES
 Maximum Displacement     0.070082     0.001800     NO 
 RMS     Displacement     0.013208     0.001200     NO 
 Predicted change in Energy=-2.047666D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 23:25:21 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.872845    1.498465   -0.461775
      2          6           0       -4.109871    0.352543    0.183044
      3          1           0       -5.857633    1.575276   -0.015987
      4          1           0       -5.008594    1.309112   -1.519597
      5          1           0       -4.350394    2.440703   -0.341798
      6          1           0       -4.644374   -0.582716    0.052323
      7          6           0        3.121438    2.870865   -0.484900
      8          6           0        2.517800    1.671360    0.233714
      9          1           0        3.266026    2.667128   -1.540731
     10          1           0        4.072357    3.166701   -0.054694
     11          1           0        2.454427    3.718396   -0.382700
     12          6           0        3.344723    0.401270    0.123561
     13          7           0        1.156995    1.362352   -0.228444
     14          1           0        2.457868    1.880184    1.298674
     15          8           0        4.645282    0.488970    0.272820
     16          1           0        4.949066    1.385274    0.408065
     17          8           0        2.840182   -0.674960   -0.059833
     18         29           0        0.560805   -0.550952    0.136414
     19         17           0        0.060265   -2.717768    0.542756
     20          8           0        0.707838   -0.162572    2.174090
     21          8           0        0.232747   -0.713267   -1.915067
     22          1           0        0.533110   -1.535322   -2.298641
     23          1           0        1.107385    1.457532   -1.233678
     24          1           0        0.515304    2.044350    0.146701
     25          1           0       -0.688063   -0.609541   -2.165351
     26          1           0        0.669581   -0.967940    2.688257
     27          1           0        0.105844    0.456402    2.584934
     28          7           0       -3.992344    0.562263    1.652179
     29          6           0       -2.704185    0.172320   -0.348543
     30          8           0       -1.742031    0.277549    0.356143
     31          8           0       -2.565490   -0.111385   -1.624979
     32          1           0       -3.383320   -0.198246   -2.115825
     33          1           0       -4.909099    0.568750    2.086229
     34          1           0       -3.539488    1.443241    1.872246
     35          1           0       -3.444194   -0.169993    2.093482
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520217   0.000000
     3  H    1.083712   2.142279   0.000000
     4  H    1.083176   2.149817   1.747156   0.000000
     5  H    1.084049   2.166500   1.768300   1.760947   0.000000
     6  H    2.155878   1.085122   2.476609   2.486484   3.063138
     7  C    8.111263   7.686347   9.084170   8.343086   7.485572
     8  C    7.425311   6.757801   8.379705   7.736403   6.935070
     9  H    8.292838   7.920390   9.314405   8.385344   7.713532
    10  H    9.108533   8.655915  10.056780   9.384042   8.458856
    11  H    7.656583   7.398584   8.591728   7.924258   6.923855
    12  C    8.311130   7.454991   9.277991   8.561662   7.974376
    13  N    6.035888   5.378561   7.021074   6.299555   5.613112
    14  H    7.548791   6.834728   8.424301   8.001052   7.025508
    15  O    9.599660   8.756677  10.562892   9.853056   9.225465
    16  H    9.861003   9.120390  10.816684  10.142814   9.389152
    17  O    8.023473   7.029793   8.984290   8.226223   7.841635
    18  Cu   5.838022   4.757488   6.763166   6.100854   5.770491
    19  Cl   6.566680   5.190977   7.332390   6.794292   6.844427
    20  O    6.391468   5.238314   7.135963   6.963245   6.220326
    21  O    5.750730   4.939267   6.777659   5.631880   5.781686
    22  H    6.465469   5.592858   7.465113   6.277595   6.594438
    23  H    6.029981   5.517958   7.071641   6.124457   5.616888
    24  H    5.449807   4.925016   6.392247   5.816406   4.906195
    25  H    4.985807   4.260204   6.009796   4.771291   5.103137
    26  H    6.835521   5.555441   7.509021   7.425138   6.782347
    27  H    5.929223   4.853053   6.601494   6.613000   5.688696
    28  N    2.473976   1.488675   2.699681   3.413314   2.762730
    29  C    2.544517   1.513611   3.467436   2.823821   2.802786
    30  O    3.458559   2.375343   4.331369   3.905504   3.459757
    31  O    3.044430   2.422662   4.033843   2.828017   3.368322
    32  H    2.798821   2.473064   3.698233   2.295460   3.323621
    33  H    2.712566   2.075482   2.516372   3.682394   3.116356
    34  H    2.688595   2.090063   2.992767   3.698765   2.560174
    35  H    3.369590   2.089484   3.649728   4.205882   3.683411
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.516082   0.000000
     8  C    7.510692   1.523022   0.000000
     9  H    8.699065   1.084986   2.167959   0.000000
    10  H    9.489519   1.084824   2.176206   1.762966   0.000000
    11  H    8.311545   1.083354   2.138770   1.762071   1.740589
    12  C    8.049781   2.553230   1.519561   2.812503   2.865107
    13  N    6.125193   2.490064   1.469989   2.805807   3.432958
    14  H    7.619783   2.145440   1.086895   3.055261   2.468463
    15  O    9.353868   2.927399   2.434287   3.152092   2.757853
    16  H    9.799674   2.518848   2.454241   2.876382   2.038688
    17  O    7.485964   3.582271   2.386487   3.680211   4.034433
    18  Cu   5.205955   4.318762   2.962764   4.526265   5.117467
    19  Cl   5.189663   6.454431   5.039785   6.604160   7.147084
    20  O    5.772746   4.700790   3.225574   5.324605   5.231780
    21  O    5.260606   4.820365   3.940200   4.557190   5.766953
    22  H    5.765486   5.422507   4.542535   5.069895   6.298459
    23  H    6.236917   2.571884   2.046517   2.493419   3.619713
    24  H    5.790739   2.806061   2.038794   3.286602   3.735352
    25  H    4.535548   5.426733   4.608207   5.173154   6.432455
    26  H    5.944296   5.551302   4.050507   6.151389   6.016471
    27  H    5.482559   4.934300   3.580767   5.647581   5.481476
    28  N    2.072597   7.778345   6.754563   8.204211   8.644994
    29  C    2.120166   6.421730   5.463998   6.579423   7.414458
    30  O    3.042360   5.575479   4.483733   5.864201   6.505620
    31  O    2.712426   6.521866   5.698487   6.460171   7.567870
    32  H    2.537507   7.375041   6.621101   7.263257   8.435535
    33  H    2.352175   8.740707   7.733460   9.186442   9.591635
    34  H    2.938944   7.208480   6.279138   7.711118   8.038881
    35  H    2.403560   7.681301   6.511121   8.141487   8.499807
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471635   0.000000
    13  N    2.694080   2.415314   0.000000
    14  H    2.491195   2.086765   2.071838   0.000000
    15  O    3.957112   1.312030   3.630731   2.787944   0.000000
    16  H    3.505993   1.903450   3.845188   2.691503   0.955999
    17  O    4.422061   1.202691   2.648054   2.918984   2.173426
    18  Cu   4.699215   2.942294   2.036982   3.295469   4.216989
    19  Cl   6.929119   4.548822   4.294758   5.240332   5.601644
    20  O    4.964842   3.387587   2.880852   2.828746   4.420724
    21  O    5.188800   3.883631   2.829686   4.690979   5.069782
    22  H    5.913022   4.186002   3.615447   5.320812   5.255486
    23  H    2.765898   2.821962   1.010948   2.900905   3.965396
    24  H    2.615892   3.271981   1.008772   2.264408   4.414955
    25  H    5.637741   4.745968   3.323282   5.300479   5.966236
    26  H    5.880323   3.950796   3.764967   3.638780   4.874744
    27  H    4.996328   4.068383   3.136999   3.035397   5.094451
    28  N    7.460748   7.496342   5.540088   6.592959   8.747376
    29  C    6.259960   6.071622   4.042191   5.681277   7.382481
    30  O    5.476822   5.093571   3.150062   4.593033   6.391354
    31  O    6.435064   6.184725   4.240177   6.143957   7.480461
    32  H    7.240379   7.116237   5.158694   7.078004   8.404543
    33  H    8.380776   8.485617   6.541026   7.524115   9.725278
    34  H    6.796185   7.178856   5.145522   6.040545   8.394002
    35  H    7.486306   7.091990   5.376835   6.298355   8.317972
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985110   0.000000
    18  Cu   4.804123   2.291167   0.000000
    19  Cl   6.383844   3.502016   2.260696   0.000000
    20  O    4.847956   3.130470   2.079563   3.099941   0.000000
    21  O    5.660784   3.200324   2.083877   3.176266   4.153334
    22  H    5.946158   3.327922   2.626641   3.113727   4.681911
    23  H    4.178403   2.987980   2.491970   4.656749   3.794372
    24  H    4.490093   3.583624   2.595721   4.800176   3.002979
    25  H    6.509913   4.109257   2.619394   3.512614   4.580291
    26  H    5.389887   3.514163   2.587975   2.834844   0.956268
    27  H    5.390581   3.968801   2.686449   3.774643   0.956201
    28  N    9.064987   7.151581   4.926252   5.330391   4.784297
    29  C    7.785625   5.616159   3.379122   4.097464   4.256493
    30  O    6.782369   4.698615   2.457183   3.500717   3.082288
    31  O    7.927282   5.655845   3.615169   4.287994   5.015000
    32  H    8.849079   6.571630   4.555557   5.027357   5.928087
    33  H   10.033263   8.136569   5.913998   6.154518   5.665028
    34  H    8.614101   6.994276   4.878763   5.660368   4.550772
    35  H    8.700936   6.662216   4.473842   4.601863   4.152821
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955573   0.000000
    23  H    2.437550   3.228174   0.000000
    24  H    3.454733   4.335212   1.612564   0.000000
    25  H    0.959839   1.538213   2.892133   3.719786   0.000000
    26  H    4.631013   5.020926   4.632080   3.944262   5.052638
    27  H    4.651263   5.291392   4.072732   2.938404   4.932720
    28  N    5.674824   6.363063   5.927640   4.978146   5.183140
    29  C    3.444392   4.147168   4.118653   3.756977   2.824332
    30  O    3.168574   3.938355   3.469735   2.874198   2.873274
    31  O    2.876898   3.476023   4.013057   4.156601   2.016158
    32  H    3.658072   4.142416   4.866848   5.034633   2.726908
    33  H    6.640221   7.298756   6.928911   5.946707   6.105854
    34  H    5.764029   6.546311   5.589311   4.447492   5.352264
    35  H    5.466581   6.080609   5.868194   4.936689   5.091867
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.535326   0.000000
    28  N    5.014830   4.204329   0.000000
    29  C    4.680240   4.072131   2.411285   0.000000
    30  O    3.578529   2.900714   2.612409   1.197245   0.000000
    31  O    5.459246   5.018145   3.637235   1.314920   2.180412
    32  H    6.332269   5.890667   3.891933   1.929204   3.005134
    33  H    5.817690   5.040931   1.014338   3.308613   3.620541
    34  H    4.918936   3.843204   1.014707   2.691630   2.624550
    35  H    4.232448   3.638223   1.015587   2.574544   2.473055
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957768   0.000000
    33  H    4.441639   4.535807   0.000000
    34  H    3.949192   4.315504   1.639011   0.000000
    35  H    3.821323   4.209842   1.640653   1.631119   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.18D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.813563   -1.686906   -0.270336
      2          6           0        4.087138   -0.430785    0.183013
      3          1           0        5.793459   -1.726071    0.190860
      4          1           0        4.959733   -1.667818   -1.343435
      5          1           0        4.259189   -2.581697   -0.011144
      6          1           0        4.653362    0.455060   -0.085608
      7          6           0       -3.222282   -2.784268   -0.153785
      8          6           0       -2.581363   -1.508518    0.376574
      9          1           0       -3.355810   -2.741502   -1.229673
     10          1           0       -4.184299   -2.978826    0.308291
     11          1           0       -2.584617   -3.627179    0.083998
     12          6           0       -3.364576   -0.244351    0.064286
     13          7           0       -1.209128   -1.319292   -0.115392
     14          1           0       -2.532649   -1.552128    1.461500
     15          8           0       -4.667923   -0.265364    0.213512
     16          1           0       -5.002266   -1.119588    0.482680
     17          8           0       -2.823340    0.773537   -0.278398
     18         29           0       -0.550219    0.606881   -0.044743
     19         17           0        0.021478    2.792922    0.026908
     20          8           0       -0.718189    0.543035    2.027042
     21          8           0       -0.208893    0.439447   -2.093647
     22          1           0       -0.479884    1.201737   -2.602171
     23          1           0       -1.158841   -1.570224   -1.093411
     24          1           0       -0.592252   -1.955746    0.366285
     25          1           0        0.708866    0.268243   -2.316582
     26          1           0       -0.654812    1.416490    2.411109
     27          1           0       -0.139002   -0.024373    2.533905
     28          7           0        3.956891   -0.407027    1.665789
     29          6           0        2.690404   -0.289001   -0.382718
     30          8           0        1.722514   -0.252565    0.321027
     31          8           0        2.566319   -0.201551   -1.688846
     32          1           0        3.388517   -0.218363   -2.179793
     33          1           0        4.871210   -0.376339    2.103922
     34          1           0        3.473748   -1.228137    2.015046
     35          1           0        3.432016    0.402150    1.983840
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6048883      0.2189346      0.1953455
 Leave Link  202 at Thu Mar  4 23:25:21 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1933.2480981946 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2640
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.10D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     157
 GePol: Fraction of low-weight points (<1% of avg)   =       5.95%
 GePol: Cavity surface area                          =    349.372 Ang**2
 GePol: Cavity volume                                =    366.403 Ang**3
 Leave Link  301 at Thu Mar  4 23:25:21 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.82D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   543   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 23:25:22 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 23:25:22 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000073   -0.000106    0.000753 Ang=   0.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77604349653    
 Leave Link  401 at Thu Mar  4 23:25:33 2021, MaxMem=   805306368 cpu:        43.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20908800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2636.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.20D-15 for   1809    252.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2636.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.52D-08 for   2306   2293.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    553.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.02D-15 for   1730    181.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    423.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.34D-16 for   1997    451.
 E= -2901.19936813051    
 DIIS: error= 8.20D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19936813051     IErMin= 1 ErrMin= 8.20D-04
 ErrMax= 8.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-03 BMatP= 2.12D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.20D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=3.04D-04 MaxDP=3.50D-02              OVMax= 5.75D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.93D-04    CP:  9.95D-01
 E= -2901.20007692410     Delta-E=       -0.000708793594 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20007692410     IErMin= 2 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-05 BMatP= 2.12D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com: -0.138D+00 0.114D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.138D+00 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.83D-05 MaxDP=3.68D-03 DE=-7.09D-04 OVMax= 1.43D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.20D-05    CP:  9.95D-01  1.06D+00
 E= -2901.20010259012     Delta-E=       -0.000025666017 Rises=F Damp=F
 DIIS: error= 8.48D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20010259012     IErMin= 3 ErrMin= 8.48D-05
 ErrMax= 8.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 5.89D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.654D-01 0.457D+00 0.608D+00
 Coeff:     -0.654D-01 0.457D+00 0.608D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.24D-06 MaxDP=1.80D-03 DE=-2.57D-05 OVMax= 6.13D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.95D-06    CP:  9.95D-01  1.05D+00  9.78D-01
 E= -2901.20010504772     Delta-E=       -0.000002457596 Rises=F Damp=F
 DIIS: error= 3.59D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20010504772     IErMin= 4 ErrMin= 3.59D-05
 ErrMax= 3.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 1.55D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.304D-02-0.628D-01 0.289D+00 0.771D+00
 Coeff:      0.304D-02-0.628D-01 0.289D+00 0.771D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.34D-06 MaxDP=7.82D-04 DE=-2.46D-06 OVMax= 2.08D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.26D-06    CP:  9.95D-01  1.05D+00  1.02D+00  7.51D-01
 E= -2901.20010569839     Delta-E=       -0.000000650676 Rises=F Damp=F
 DIIS: error= 1.54D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20010569839     IErMin= 5 ErrMin= 1.54D-05
 ErrMax= 1.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 3.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.443D-02-0.477D-01 0.749D-01 0.282D+00 0.687D+00
 Coeff:      0.443D-02-0.477D-01 0.749D-01 0.282D+00 0.687D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.39D-07 MaxDP=5.64D-05 DE=-6.51D-07 OVMax= 6.19D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.65D-07    CP:  9.95D-01  1.05D+00  1.03D+00  7.80D-01  9.45D-01
 E= -2901.20010575228     Delta-E=       -0.000000053883 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20010575228     IErMin= 6 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-08 BMatP= 1.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-02-0.100D-01-0.129D-01-0.290D-02 0.238D+00 0.786D+00
 Coeff:      0.133D-02-0.100D-01-0.129D-01-0.290D-02 0.238D+00 0.786D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.97D-07 MaxDP=3.30D-05 DE=-5.39D-08 OVMax= 6.61D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.78D-07    CP:  9.95D-01  1.05D+00  1.04D+00  7.92D-01  9.67D-01
                    CP:  1.32D+00
 E= -2901.20010578587     Delta-E=       -0.000000033591 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20010578587     IErMin= 7 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 3.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-02 0.121D-01-0.176D-01-0.691D-01-0.178D+00 0.159D-01
 Coeff-Com:  0.124D+01
 Coeff:     -0.111D-02 0.121D-01-0.176D-01-0.691D-01-0.178D+00 0.159D-01
 Coeff:      0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.89D-07 MaxDP=2.86D-05 DE=-3.36D-08 OVMax= 1.01D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.58D-07    CP:  9.95D-01  1.05D+00  1.04D+00  7.92D-01  1.01D+00
                    CP:  1.62D+00  1.61D+00
 E= -2901.20010582616     Delta-E=       -0.000000040297 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20010582616     IErMin= 8 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.656D-03 0.514D-02 0.541D-02-0.215D-02-0.113D+00-0.344D+00
 Coeff-Com:  0.588D-02 0.144D+01
 Coeff:     -0.656D-03 0.514D-02 0.541D-02-0.215D-02-0.113D+00-0.344D+00
 Coeff:      0.588D-02 0.144D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.69D-07 MaxDP=3.85D-05 DE=-4.03D-08 OVMax= 1.30D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.46D-07    CP:  9.95D-01  1.05D+00  1.04D+00  7.86D-01  1.04D+00
                    CP:  1.87D+00  2.40D+00  2.24D+00
 E= -2901.20010586990     Delta-E=       -0.000000043741 Rises=F Damp=F
 DIIS: error= 9.18D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20010586990     IErMin= 9 ErrMin= 9.18D-06
 ErrMax= 9.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-02-0.150D-01 0.328D-01 0.109D+00 0.191D+00-0.352D+00
 Coeff-Com: -0.214D+01 0.143D+01 0.175D+01
 Coeff:      0.117D-02-0.150D-01 0.328D-01 0.109D+00 0.191D+00-0.352D+00
 Coeff:     -0.214D+01 0.143D+01 0.175D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=9.07D-05 DE=-4.37D-08 OVMax= 3.12D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.05D-07    CP:  9.95D-01  1.05D+00  1.04D+00  7.78D-01  1.09D+00
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20010593742     Delta-E=       -0.000000067516 Rises=F Damp=F
 DIIS: error= 3.83D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20010593742     IErMin=10 ErrMin= 3.83D-06
 ErrMax= 3.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-09 BMatP= 1.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-02-0.134D-01 0.205D-01 0.776D-01 0.190D+00-0.693D-01
 Coeff-Com: -0.153D+01 0.261D+00 0.127D+01 0.785D+00
 Coeff:      0.117D-02-0.134D-01 0.205D-01 0.776D-01 0.190D+00-0.693D-01
 Coeff:     -0.153D+01 0.261D+00 0.127D+01 0.785D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.09D-07 MaxDP=5.09D-05 DE=-6.75D-08 OVMax= 1.70D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.91D-07    CP:  9.95D-01  1.05D+00  1.03D+00  7.77D-01  1.12D+00
                    CP:  2.70D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
 E= -2901.20010595252     Delta-E=       -0.000000015099 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20010595252     IErMin=11 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-10 BMatP= 4.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.726D-04-0.446D-03-0.206D-02-0.358D-02 0.135D-01 0.758D-01
 Coeff-Com:  0.577D-01-0.299D+00-0.264D-01 0.238D+00 0.946D+00
 Coeff:      0.726D-04-0.446D-03-0.206D-02-0.358D-02 0.135D-01 0.758D-01
 Coeff:      0.577D-01-0.299D+00-0.264D-01 0.238D+00 0.946D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.91D-07 MaxDP=1.78D-05 DE=-1.51D-08 OVMax= 4.78D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.26D-08    CP:  9.95D-01  1.05D+00  1.03D+00  7.75D-01  1.13D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.39D+00
 E= -2901.20010595385     Delta-E=       -0.000000001329 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20010595385     IErMin=12 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 5.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-03 0.143D-02-0.294D-02-0.101D-01-0.178D-01 0.323D-01
 Coeff-Com:  0.197D+00-0.124D+00-0.156D+00-0.234D-01 0.298D+00 0.806D+00
 Coeff:     -0.114D-03 0.143D-02-0.294D-02-0.101D-01-0.178D-01 0.323D-01
 Coeff:      0.197D+00-0.124D+00-0.156D+00-0.234D-01 0.298D+00 0.806D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.97D-08 MaxDP=4.68D-06 DE=-1.33D-09 OVMax= 8.60D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.11D-08    CP:  9.95D-01  1.05D+00  1.03D+00  7.74D-01  1.13D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.46D+00  1.37D+00
 E= -2901.20010595423     Delta-E=       -0.000000000383 Rises=F Damp=F
 DIIS: error= 1.09D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20010595423     IErMin=13 ErrMin= 1.09D-06
 ErrMax= 1.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 2.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.474D-04 0.420D-03 0.316D-03-0.351D-03-0.832D-02-0.229D-01
 Coeff-Com:  0.101D-01 0.923D-01-0.102D-01-0.107D+00-0.307D+00 0.144D+00
 Coeff-Com:  0.121D+01
 Coeff:     -0.474D-04 0.420D-03 0.316D-03-0.351D-03-0.832D-02-0.229D-01
 Coeff:      0.101D-01 0.923D-01-0.102D-01-0.107D+00-0.307D+00 0.144D+00
 Coeff:      0.121D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.92D-08 MaxDP=5.26D-06 DE=-3.83D-10 OVMax= 1.29D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.22D-08    CP:  9.95D-01  1.05D+00  1.03D+00  7.75D-01  1.13D+00
                    CP:  2.80D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.50D+00  1.82D+00  1.83D+00
 E= -2901.20010595455     Delta-E=       -0.000000000314 Rises=F Damp=F
 DIIS: error= 9.42D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20010595455     IErMin=14 ErrMin= 9.42D-07
 ErrMax= 9.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 1.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.139D-02 0.337D-02 0.108D-01 0.154D-01-0.434D-01
 Coeff-Com: -0.213D+00 0.172D+00 0.176D+00-0.295D-01-0.445D+00-0.852D+00
 Coeff-Com:  0.505D+00 0.170D+01
 Coeff:      0.103D-03-0.139D-02 0.337D-02 0.108D-01 0.154D-01-0.434D-01
 Coeff:     -0.213D+00 0.172D+00 0.176D+00-0.295D-01-0.445D+00-0.852D+00
 Coeff:      0.505D+00 0.170D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.25D-08 MaxDP=9.93D-06 DE=-3.14D-10 OVMax= 2.70D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.61D-08    CP:  9.95D-01  1.05D+00  1.03D+00  7.75D-01  1.13D+00
                    CP:  2.81D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.56D+00  2.54D+00  3.00D+00  2.69D+00
 E= -2901.20010595498     Delta-E=       -0.000000000436 Rises=F Damp=F
 DIIS: error= 6.37D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20010595498     IErMin=15 ErrMin= 6.37D-07
 ErrMax= 6.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-11 BMatP= 1.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03-0.115D-02 0.154D-02 0.612D-02 0.158D-01 0.650D-03
 Coeff-Com: -0.123D+00 0.389D-02 0.975D-01 0.902D-01 0.619D-01-0.591D+00
 Coeff-Com: -0.926D+00 0.929D+00 0.143D+01
 Coeff:      0.101D-03-0.115D-02 0.154D-02 0.612D-02 0.158D-01 0.650D-03
 Coeff:     -0.123D+00 0.389D-02 0.975D-01 0.902D-01 0.619D-01-0.591D+00
 Coeff:     -0.926D+00 0.929D+00 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.92D-08 MaxDP=1.20D-05 DE=-4.36D-10 OVMax= 3.33D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.41D-08    CP:  9.95D-01  1.05D+00  1.03D+00  7.74D-01  1.14D+00
                    CP:  2.83D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  2.84D+00
 E= -2901.20010595555     Delta-E=       -0.000000000568 Rises=F Damp=F
 DIIS: error= 2.73D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20010595555     IErMin=16 ErrMin= 2.73D-07
 ErrMax= 2.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 5.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-04 0.444D-03-0.139D-02-0.415D-02-0.424D-02 0.250D-01
 Coeff-Com:  0.815D-01-0.912D-01-0.729D-01 0.464D-01 0.258D+00 0.293D+00
 Coeff-Com: -0.544D+00-0.624D+00 0.387D+00 0.125D+01
 Coeff:     -0.287D-04 0.444D-03-0.139D-02-0.415D-02-0.424D-02 0.250D-01
 Coeff:      0.815D-01-0.912D-01-0.729D-01 0.464D-01 0.258D+00 0.293D+00
 Coeff:     -0.544D+00-0.624D+00 0.387D+00 0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.42D-08 MaxDP=7.06D-06 DE=-5.68D-10 OVMax= 1.95D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.94D-08    CP:  9.95D-01  1.05D+00  1.03D+00  7.74D-01  1.14D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00
 E= -2901.20010595576     Delta-E=       -0.000000000211 Rises=F Damp=F
 DIIS: error= 1.26D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20010595576     IErMin=17 ErrMin= 1.26D-07
 ErrMax= 1.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-12 BMatP= 1.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.308D-04 0.401D-03-0.872D-03-0.290D-02-0.469D-02 0.106D-01
 Coeff-Com:  0.572D-01-0.404D-01-0.477D-01 0.181D-02 0.101D+00 0.227D+00
 Coeff-Com: -0.688D-01-0.427D+00-0.892D-01 0.522D+00 0.761D+00
 Coeff:     -0.308D-04 0.401D-03-0.872D-03-0.290D-02-0.469D-02 0.106D-01
 Coeff:      0.572D-01-0.404D-01-0.477D-01 0.181D-02 0.101D+00 0.227D+00
 Coeff:     -0.688D-01-0.427D+00-0.892D-01 0.522D+00 0.761D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.19D-08 MaxDP=1.45D-06 DE=-2.11D-10 OVMax= 3.54D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.34D-09    CP:  9.95D-01  1.05D+00  1.03D+00  7.73D-01  1.14D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.25D+00
 E= -2901.20010595563     Delta-E=        0.000000000127 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2901.20010595576     IErMin=18 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 4.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-05-0.355D-04 0.162D-03 0.425D-03 0.174D-03-0.365D-02
 Coeff-Com: -0.831D-02 0.128D-01 0.812D-02-0.954D-02-0.380D-01-0.288D-01
 Coeff-Com:  0.988D-01 0.726D-01-0.932D-01-0.185D+00 0.113D+00 0.106D+01
 Coeff:      0.163D-05-0.355D-04 0.162D-03 0.425D-03 0.174D-03-0.365D-02
 Coeff:     -0.831D-02 0.128D-01 0.812D-02-0.954D-02-0.380D-01-0.288D-01
 Coeff:      0.988D-01 0.726D-01-0.932D-01-0.185D+00 0.113D+00 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.42D-09 MaxDP=5.16D-07 DE= 1.27D-10 OVMax= 1.13D-06

 Error on total polarization charges =  0.01185
 SCF Done:  E(UBHandHLYP) =  -2901.20010596     A.U. after   18 cycles
            NFock= 18  Conv=0.44D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896924511920D+03 PE=-1.072146672738D+04 EE= 2.990094011311D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Mar  4 23:46:19 2021, MaxMem=   805306368 cpu:      4982.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 Leave Link  701 at Thu Mar  4 23:46:27 2021, MaxMem=   805306368 cpu:        33.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar  4 23:46:27 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Mar  4 23:48:44 2021, MaxMem=   805306368 cpu:       548.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.02458577D+00-6.13862756D+00 2.43491978D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000076646   -0.000214199   -0.000002870
      2        6          -0.000268975   -0.001035267    0.000165108
      3        1           0.000275751   -0.000031948   -0.000219088
      4        1          -0.000134158    0.000180416    0.000178280
      5        1           0.000004841   -0.000147836   -0.000130362
      6        1          -0.000051766    0.000140173   -0.000421323
      7        6          -0.000014557   -0.000086096   -0.000002953
      8        6           0.000256606    0.000096492    0.000102712
      9        1           0.000017796    0.000028033   -0.000017886
     10        1          -0.000004155    0.000011700    0.000001207
     11        1           0.000011052   -0.000008634   -0.000009882
     12        6           0.000165957    0.000061081    0.000066880
     13        7          -0.000224035    0.000113926   -0.000099818
     14        1           0.000108889   -0.000024575   -0.000050171
     15        8          -0.000084158    0.000207419    0.000028403
     16        1           0.000018108    0.000050651   -0.000016004
     17        8          -0.000065511   -0.000042832   -0.000056429
     18       29          -0.000377329   -0.000014541    0.000110561
     19       17           0.000022343   -0.000067519    0.000015367
     20        8           0.000087563    0.000338361    0.000269276
     21        8          -0.000123301    0.000007572   -0.000267709
     22        1          -0.000077291   -0.000072819    0.000057330
     23        1           0.000104142    0.000077371    0.000037132
     24        1          -0.000044731   -0.000048510   -0.000001648
     25        1           0.000289718   -0.000293774    0.000156740
     26        1          -0.000118826   -0.000003381   -0.000029304
     27        1           0.000244044   -0.000314980   -0.000176633
     28        7          -0.000048373   -0.000309949    0.000133130
     29        6           0.000942402    0.000979113   -0.000328523
     30        8          -0.000372232   -0.000426306    0.000016112
     31        8          -0.000214564    0.000320662   -0.000104021
     32        1          -0.000133095   -0.000309184   -0.000009687
     33        1          -0.000295701    0.000004876    0.000335941
     34        1           0.000355661    0.000674903    0.000226232
     35        1          -0.000175469    0.000159600    0.000043899
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001035267 RMS     0.000246624
 Leave Link  716 at Thu Mar  4 23:48:44 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000929743 RMS     0.000207118
 Search for a local minimum.
 Step number  33 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20712D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     26   29   30   31   32
                                                     33
 DE=  4.29D-06 DEPred=-2.05D-05 R=-2.10D-01
 Trust test=-2.10D-01 RLast= 1.33D-01 DXMaxT set to 5.00D-02
 ITU= -1  1 -1  0  0 -1 -1  0 -1  0 -1  0  0 -1  0  0  0  0  0  0
 ITU=  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00085   0.00260   0.00357   0.00420   0.00464
     Eigenvalues ---    0.00473   0.00585   0.00695   0.00975   0.01247
     Eigenvalues ---    0.01373   0.01502   0.01691   0.01889   0.02394
     Eigenvalues ---    0.02555   0.02703   0.02827   0.03315   0.03662
     Eigenvalues ---    0.03898   0.04169   0.04632   0.04800   0.04991
     Eigenvalues ---    0.05435   0.05455   0.05565   0.05609   0.05782
     Eigenvalues ---    0.05854   0.06082   0.06427   0.06557   0.07277
     Eigenvalues ---    0.08200   0.09015   0.10007   0.11470   0.11737
     Eigenvalues ---    0.11942   0.12777   0.13151   0.13527   0.13846
     Eigenvalues ---    0.14426   0.15582   0.15783   0.15922   0.15976
     Eigenvalues ---    0.16000   0.16015   0.16084   0.16175   0.16221
     Eigenvalues ---    0.16484   0.16781   0.16998   0.17791   0.18066
     Eigenvalues ---    0.18488   0.19324   0.20334   0.24317   0.24867
     Eigenvalues ---    0.25140   0.25837   0.28165   0.29924   0.30360
     Eigenvalues ---    0.31190   0.33952   0.34631   0.35202   0.35402
     Eigenvalues ---    0.35409   0.35446   0.35568   0.35600   0.35726
     Eigenvalues ---    0.35998   0.38871   0.44676   0.45334   0.45808
     Eigenvalues ---    0.46151   0.48408   0.54867   0.56169   0.56229
     Eigenvalues ---    0.56337   0.56447   0.60011   0.64866   0.66269
     Eigenvalues ---    0.87241   1.02846   1.04063   1.49344
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-1.09271411D-05.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  7.48D-06 SmlDif=  1.00D-05
 RMS Error=  0.4156532901D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.49293    0.30805    0.00950    0.05124    0.13827
 Iteration  1 RMS(Cart)=  0.00694718 RMS(Int)=  0.00003169
 Iteration  2 RMS(Cart)=  0.00007901 RMS(Int)=  0.00000170
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000170
 ITry= 1 IFail=0 DXMaxC= 2.84D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87279  -0.00008   0.00007  -0.00004   0.00003   2.87282
    R2        2.04792  -0.00034  -0.00039  -0.00003  -0.00043   2.04749
    R3        2.04691  -0.00020  -0.00026  -0.00004  -0.00030   2.04660
    R4        2.04855  -0.00012  -0.00014  -0.00003  -0.00018   2.04838
    R5        2.05058  -0.00006  -0.00009   0.00008  -0.00001   2.05057
    R6        2.81319   0.00080   0.00067  -0.00026   0.00041   2.81360
    R7        2.86031   0.00044   0.00122  -0.00036   0.00086   2.86117
    R8        2.87809  -0.00007   0.00000  -0.00024  -0.00024   2.87785
    R9        2.05033   0.00001  -0.00002  -0.00001  -0.00002   2.05030
   R10        2.05002   0.00001   0.00004  -0.00002   0.00002   2.05004
   R11        2.04724  -0.00003  -0.00008   0.00002  -0.00006   2.04718
   R12        2.87155  -0.00015  -0.00019   0.00024   0.00005   2.87160
   R13        2.77788   0.00048   0.00036   0.00016   0.00053   2.77840
   R14        2.05393  -0.00006  -0.00009   0.00000  -0.00009   2.05384
   R15        2.47938  -0.00005   0.00008  -0.00042  -0.00034   2.47903
   R16        2.27276   0.00009   0.00001   0.00010   0.00010   2.27286
   R17        3.84934   0.00035   0.00097  -0.00032   0.00065   3.84998
   R18        1.91042  -0.00004  -0.00005   0.00000  -0.00005   1.91037
   R19        1.90630  -0.00001   0.00005  -0.00010  -0.00005   1.90626
   R20        1.80658   0.00003  -0.00004   0.00004   0.00000   1.80658
   R21        4.27210   0.00007   0.00008   0.00096   0.00105   4.27314
   R22        3.92980   0.00005   0.00010  -0.00023  -0.00014   3.92967
   R23        3.93796   0.00020  -0.00067  -0.00003  -0.00070   3.93726
   R24        1.80709   0.00000   0.00000  -0.00002  -0.00002   1.80707
   R25        1.80696  -0.00045  -0.00012  -0.00003  -0.00015   1.80681
   R26        1.80577   0.00001   0.00006  -0.00001   0.00005   1.80582
   R27        1.81383  -0.00011  -0.00001  -0.00009  -0.00010   1.81373
   R28        3.80999   0.00020  -0.00471   0.00653   0.00183   3.81181
   R29        1.91682   0.00041   0.00052  -0.00003   0.00049   1.91731
   R30        1.91752   0.00080   0.00054   0.00007   0.00061   1.91813
   R31        1.91918  -0.00019   0.00012  -0.00004   0.00008   1.91926
   R32        2.26247  -0.00033  -0.00038  -0.00005  -0.00043   2.26204
   R33        2.48484   0.00005   0.00059  -0.00018   0.00041   2.48525
   R34        1.80992   0.00015  -0.00015  -0.00001  -0.00016   1.80976
    A1        1.91242   0.00005   0.00007   0.00011   0.00018   1.91260
    A2        1.92342   0.00031   0.00127  -0.00001   0.00126   1.92468
    A3        1.94589  -0.00008   0.00059  -0.00059   0.00001   1.94589
    A4        1.87573  -0.00017  -0.00178   0.00014  -0.00163   1.87410
    A5        1.90797   0.00003  -0.00020   0.00000  -0.00020   1.90777
    A6        1.89698  -0.00014  -0.00006   0.00038   0.00032   1.89730
    A7        1.92983  -0.00003  -0.00058   0.00062   0.00003   1.92987
    A8        1.93053  -0.00028   0.00005  -0.00081  -0.00076   1.92977
    A9        1.98984  -0.00025   0.00073  -0.00234  -0.00161   1.98823
   A10        1.85375   0.00023   0.00056   0.00148   0.00204   1.85579
   A11        1.88864  -0.00001  -0.00155   0.00222   0.00067   1.88931
   A12        1.86508   0.00039   0.00081  -0.00090  -0.00010   1.86498
   A13        1.94344   0.00005   0.00010   0.00014   0.00024   1.94368
   A14        1.95528  -0.00003   0.00001  -0.00025  -0.00024   1.95505
   A15        1.90457   0.00000   0.00014  -0.00003   0.00011   1.90468
   A16        1.89685  -0.00001  -0.00003  -0.00009  -0.00013   1.89672
   A17        1.89732  -0.00001  -0.00001   0.00006   0.00005   1.89738
   A18        1.86392   0.00000  -0.00022   0.00018  -0.00005   1.86387
   A19        1.99149  -0.00023  -0.00031  -0.00005  -0.00036   1.99113
   A20        1.96505  -0.00005  -0.00005   0.00022   0.00017   1.96522
   A21        1.91012   0.00005  -0.00010   0.00001  -0.00010   1.91002
   A22        1.88102   0.00029   0.00017   0.00043   0.00060   1.88162
   A23        1.83550  -0.00003   0.00016  -0.00039  -0.00023   1.83527
   A24        1.87276  -0.00001   0.00019  -0.00028  -0.00010   1.87266
   A25        2.06611  -0.00031  -0.00009   0.00022   0.00013   2.06624
   A26        2.13023   0.00011  -0.00012   0.00043   0.00031   2.13054
   A27        2.08634   0.00021   0.00019  -0.00060  -0.00042   2.08592
   A28        1.99553   0.00041  -0.00071  -0.00032  -0.00102   1.99451
   A29        1.91586  -0.00019  -0.00044   0.00003  -0.00041   1.91545
   A30        1.90692  -0.00008  -0.00013   0.00036   0.00023   1.90715
   A31        1.82572   0.00002   0.00180  -0.00017   0.00162   1.82735
   A32        1.96300  -0.00024  -0.00043  -0.00012  -0.00055   1.96245
   A33        1.84930   0.00006   0.00002   0.00024   0.00026   1.84956
   A34        1.97550   0.00002   0.00014  -0.00063  -0.00049   1.97502
   A35        1.55019  -0.00014  -0.00165   0.00051  -0.00114   1.54905
   A36        1.51367   0.00038   0.00094   0.00032   0.00126   1.51493
   A37        1.58934  -0.00002   0.00078  -0.00061   0.00017   1.58951
   A38        1.63828  -0.00024   0.00007  -0.00043  -0.00036   1.63792
   A39        1.94629  -0.00011  -0.00203  -0.00068  -0.00270   1.94359
   A40        2.09138   0.00001  -0.00229  -0.00077  -0.00306   2.08832
   A41        1.86395   0.00001  -0.00032  -0.00031  -0.00063   1.86332
   A42        1.99620  -0.00027  -0.00304   0.00065  -0.00238   1.99382
   A43        1.98156   0.00071  -0.00159  -0.00009  -0.00167   1.97989
   A44        1.86486  -0.00027  -0.00025  -0.00025  -0.00049   1.86437
   A45        2.58705   0.00093   0.00154   0.00019   0.00173   2.58878
   A46        1.93034   0.00019   0.00148   0.00048   0.00196   1.93230
   A47        1.95150   0.00002   0.00130  -0.00115   0.00015   1.95165
   A48        1.94966   0.00011  -0.00085   0.00016  -0.00069   1.94897
   A49        1.88074  -0.00011  -0.00143   0.00021  -0.00122   1.87952
   A50        1.88229  -0.00017   0.00011   0.00028   0.00039   1.88268
   A51        1.86594  -0.00007  -0.00074   0.00005  -0.00069   1.86524
   A52        2.12840   0.00008   0.00058  -0.00023   0.00035   2.12876
   A53        2.05395  -0.00050  -0.00118   0.00045  -0.00072   2.05323
   A54        2.10083   0.00042   0.00055  -0.00023   0.00032   2.10115
   A55        1.99512   0.00033  -0.00036  -0.00060  -0.00095   1.99417
   A56        2.25928  -0.00020   0.00048  -0.00009   0.00040   2.25968
   A57        2.01196  -0.00016   0.00044  -0.00115  -0.00070   2.01126
   A58        3.15195   0.00014   0.00101  -0.00011   0.00089   3.15285
   A59        3.22762  -0.00026   0.00085  -0.00104  -0.00019   3.22743
   A60        3.06835  -0.00001  -0.00299  -0.00039  -0.00337   3.06498
   A61        3.03186   0.00028   0.00269   0.00337   0.00606   3.03793
    D1        1.02928   0.00012   0.00272   0.00478   0.00750   1.03678
    D2       -1.01923   0.00004   0.00236   0.00308   0.00543  -1.01380
    D3       -3.12145  -0.00009   0.00076   0.00648   0.00724  -3.11422
    D4       -1.03124   0.00012   0.00409   0.00455   0.00863  -1.02261
    D5       -3.07976   0.00004   0.00373   0.00284   0.00657  -3.07319
    D6        1.10121  -0.00009   0.00213   0.00624   0.00837   1.10958
    D7       -3.13937   0.00014   0.00291   0.00447   0.00737  -3.13200
    D8        1.09530   0.00005   0.00254   0.00276   0.00531   1.10061
    D9       -1.00692  -0.00008   0.00095   0.00617   0.00711  -0.99980
   D10        1.09569   0.00005   0.01744  -0.00339   0.01405   1.10974
   D11       -1.00033   0.00004   0.01737  -0.00322   0.01416  -0.98617
   D12       -3.09074   0.00004   0.01801  -0.00260   0.01541  -3.07533
   D13       -0.99905   0.00011   0.01778  -0.00457   0.01320  -0.98585
   D14       -3.09507   0.00010   0.01771  -0.00440   0.01331  -3.08176
   D15        1.09770   0.00010   0.01835  -0.00378   0.01457   1.11227
   D16       -3.01235  -0.00017   0.01891  -0.00739   0.01152  -3.00084
   D17        1.17482  -0.00018   0.01884  -0.00722   0.01162   1.18644
   D18       -0.91560  -0.00018   0.01948  -0.00660   0.01288  -0.90272
   D19        2.07054   0.00019   0.01367   0.00229   0.01596   2.08650
   D20       -1.07448  -0.00006   0.00848  -0.00051   0.00797  -1.06650
   D21       -2.05771  -0.00003   0.01224   0.00315   0.01539  -2.04232
   D22        1.08046  -0.00027   0.00706   0.00035   0.00741   1.08787
   D23       -0.06793   0.00042   0.01254   0.00548   0.01802  -0.04991
   D24        3.07023   0.00018   0.00736   0.00268   0.01004   3.08027
   D25        1.01480   0.00010  -0.00043   0.00024  -0.00019   1.01461
   D26       -1.13640  -0.00007  -0.00037  -0.00048  -0.00085  -1.13725
   D27        3.06570  -0.00005  -0.00050  -0.00028  -0.00077   3.06492
   D28       -1.11361   0.00010  -0.00047   0.00044  -0.00003  -1.11364
   D29        3.01837  -0.00007  -0.00041  -0.00029  -0.00069   3.01768
   D30        0.93728  -0.00005  -0.00054  -0.00008  -0.00061   0.93667
   D31        3.10926   0.00012  -0.00029   0.00039   0.00010   3.10935
   D32        0.95805  -0.00005  -0.00023  -0.00034  -0.00056   0.95749
   D33       -1.12303  -0.00003  -0.00035  -0.00013  -0.00048  -1.12352
   D34        0.75303  -0.00004   0.00108  -0.00025   0.00082   0.75385
   D35       -2.42300  -0.00001   0.00034   0.00129   0.00163  -2.42137
   D36        2.94912  -0.00005   0.00091   0.00034   0.00126   2.95038
   D37       -0.22690  -0.00001   0.00017   0.00189   0.00206  -0.22484
   D38       -1.34030   0.00005   0.00127   0.00003   0.00130  -1.33900
   D39        1.76686   0.00009   0.00053   0.00157   0.00211   1.76896
   D40        2.76402   0.00007   0.00106  -0.00009   0.00097   2.76499
   D41        0.71898  -0.00009  -0.00046   0.00031  -0.00015   0.71883
   D42       -1.30189   0.00000  -0.00016  -0.00021  -0.00037  -1.30226
   D43        0.55237   0.00018   0.00138  -0.00051   0.00086   0.55324
   D44       -1.49267   0.00003  -0.00014  -0.00012  -0.00026  -1.49293
   D45        2.76965   0.00011   0.00015  -0.00063  -0.00048   2.76917
   D46       -1.41646   0.00009   0.00103  -0.00014   0.00089  -1.41557
   D47        2.82169  -0.00007  -0.00049   0.00026  -0.00023   2.82145
   D48        0.80081   0.00001  -0.00020  -0.00025  -0.00045   0.80036
   D49       -0.03924   0.00000  -0.00030   0.00086   0.00055  -0.03869
   D50        3.13589  -0.00003   0.00043  -0.00067  -0.00025   3.13565
   D51        1.11096  -0.00015  -0.00163  -0.00266  -0.00429   1.10667
   D52       -2.14637   0.00014   0.00076   0.00075   0.00151  -2.14486
   D53       -3.07610  -0.00015  -0.00136  -0.00292  -0.00428  -3.08038
   D54       -0.05024   0.00015   0.00103   0.00049   0.00152  -0.04873
   D55       -1.07711  -0.00018  -0.00051  -0.00279  -0.00330  -1.08040
   D56        1.94875   0.00011   0.00188   0.00062   0.00250   1.95125
   D57       -2.91637  -0.00005   0.00722  -0.00585   0.00138  -2.91499
   D58        1.17231   0.00004   0.01171  -0.00403   0.00767   1.17998
   D59        0.15141  -0.00008   0.00415  -0.00621  -0.00206   0.14935
   D60       -2.04310   0.00001   0.00863  -0.00440   0.00424  -2.03886
   D61       -0.53121  -0.00003   0.01183  -0.00355   0.00828  -0.52294
   D62        1.62639  -0.00003   0.00823  -0.00329   0.00494   1.63133
   D63       -2.71224   0.00002   0.01475  -0.00236   0.01239  -2.69985
   D64       -0.55464   0.00003   0.01115  -0.00210   0.00905  -0.54558
   D65        2.39534   0.00002   0.00448   0.00215   0.00664   2.40198
   D66       -1.74137   0.00001   0.00040   0.00227   0.00268  -1.73869
   D67       -0.67301   0.00003   0.00747   0.00254   0.01002  -0.66299
   D68        1.47347   0.00002   0.00339   0.00266   0.00605   1.47952
   D69        0.16783   0.00014   0.00611   0.00214   0.00825   0.17608
   D70        2.38491   0.00008   0.00086   0.00274   0.00360   2.38851
   D71       -0.07174  -0.00004  -0.00883  -0.00829  -0.01713  -0.08887
   D72       -3.00546   0.00017  -0.01261   0.00310  -0.00951  -3.01497
   D73       -2.98458   0.00020   0.00058   0.00705   0.00762  -2.97696
   D74       -0.02016   0.00001   0.00381  -0.00254   0.00128  -0.01888
   D75        0.15364  -0.00004  -0.00452   0.00430  -0.00022   0.15342
   D76        3.11807  -0.00023  -0.00128  -0.00529  -0.00657   3.11149
         Item               Value     Threshold  Converged?
 Maximum Force            0.000930     0.000450     NO 
 RMS     Force            0.000207     0.000300     YES
 Maximum Displacement     0.028361     0.001800     NO 
 RMS     Displacement     0.006966     0.001200     NO 
 Predicted change in Energy=-1.442825D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar  4 23:48:44 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.874388    1.496215   -0.465830
      2          6           0       -4.111329    0.352497    0.182827
      3          1           0       -5.857208    1.577730   -0.017097
      4          1           0       -5.016045    1.301690   -1.521773
      5          1           0       -4.349727    2.438018   -0.353141
      6          1           0       -4.644439   -0.583668    0.052974
      7          6           0        3.119593    2.871298   -0.482816
      8          6           0        2.516563    1.670583    0.234010
      9          1           0        3.264139    2.669475   -1.539007
     10          1           0        4.070560    3.166515   -0.052269
     11          1           0        2.452544    3.718563   -0.379000
     12          6           0        3.344157    0.401129    0.121219
     13          7           0        1.155070    1.362265   -0.227471
     14          1           0        2.457538    1.877528    1.299340
     15          8           0        4.644468    0.488962    0.270955
     16          1           0        4.947396    1.385168    0.408740
     17          8           0        2.840573   -0.675035   -0.065529
     18         29           0        0.560442   -0.551952    0.137051
     19         17           0        0.069337   -2.721381    0.544046
     20          8           0        0.718560   -0.165036    2.174102
     21          8           0        0.232541   -0.716823   -1.913876
     22          1           0        0.529325   -1.542028   -2.293514
     23          1           0        1.104841    1.459506   -1.232452
     24          1           0        0.513488    2.043212    0.149697
     25          1           0       -0.688407   -0.611846   -2.162916
     26          1           0        0.683993   -0.972230    2.685643
     27          1           0        0.113552    0.449330    2.587251
     28          7           0       -3.995034    0.567758    1.651477
     29          6           0       -2.704417    0.174457   -0.347550
     30          8           0       -1.743735    0.266986    0.360533
     31          8           0       -2.564624   -0.101951   -1.625692
     32          1           0       -3.382271   -0.184117   -2.117488
     33          1           0       -4.910658    0.562612    2.088524
     34          1           0       -3.554497    1.455981    1.868908
     35          1           0       -3.434784   -0.155073    2.093219
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520233   0.000000
     3  H    1.083486   2.142256   0.000000
     4  H    1.083016   2.150614   1.745796   0.000000
     5  H    1.083956   2.166448   1.767915   1.760944   0.000000
     6  H    2.155910   1.085114   2.479387   2.484450   3.063066
     7  C    8.111404   7.685940   9.081475   8.350552   7.483000
     8  C    7.426058   6.757879   8.378051   7.743323   6.933949
     9  H    8.292398   7.920267   9.311664   8.392412   7.709138
    10  H    9.108954   8.655477  10.054157   9.391668   8.457096
    11  H    7.657043   7.398005   8.588721   7.932656   6.921803
    12  C    8.311938   7.455899   9.277319   8.567579   7.973067
    13  N    6.035654   5.378005   7.018741   6.305676   5.610332
    14  H    7.551051   6.835374   8.423651   8.009040   7.027354
    15  O    9.600314   8.757304  10.561894   9.859002   9.224092
    16  H    9.861270   9.120194  10.814707  10.149089   9.387516
    17  O    8.024661   7.031816   8.984914   8.231314   7.840551
    18  Cu   5.839164   4.758736   6.763545   6.106136   5.769747
    19  Cl   6.576351   5.201651   7.343104   6.805426   6.852188
    20  O    6.403910   5.249842   7.146979   6.978286   6.233007
    21  O    5.751095   4.940528   6.778480   5.637002   5.778071
    22  H    6.463085   5.590810   7.463429   6.279605   6.588700
    23  H    6.028286   5.516966   7.068323   6.129752   5.610970
    24  H    5.450439   4.924282   6.389857   5.824037   4.905057
    25  H    4.984622   4.260148   6.009599   4.775053   5.097276
    26  H    6.849862   5.569031   7.522926   7.440665   6.797231
    27  H    5.941112   4.862124   6.611043   6.627470   5.702775
    28  N    2.473518   1.488891   2.696642   3.413304   2.764449
    29  C    2.543582   1.514067   3.466766   2.827203   2.798354
    30  O    3.463361   2.375793   4.333742   3.914295   3.466109
    31  O    3.038819   2.422717   4.031131   2.826742   3.355208
    32  H    2.788889   2.472029   3.693380   2.287294   3.305221
    33  H    2.719863   2.077199   2.521916   3.686677   3.129460
    34  H    2.682300   2.090600   2.978980   3.695490   2.556226
    35  H    3.368672   2.089243   3.650230   4.206033   3.680479
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.514932   0.000000
     8  C    7.509619   1.522893   0.000000
     9  H    8.698445   1.084973   2.168005   0.000000
    10  H    9.488212   1.084833   2.175931   1.762883   0.000000
    11  H    8.310413   1.083324   2.138716   1.762069   1.740542
    12  C    8.049357   2.552846   1.519587   2.812143   2.864459
    13  N    6.123692   2.490328   1.470268   2.806617   3.433089
    14  H    7.618989   2.145222   1.086847   3.055159   2.467828
    15  O    9.353173   2.927275   2.434249   3.152127   2.757378
    16  H    9.798274   2.518793   2.453760   2.876894   2.038276
    17  O    7.486507   3.581684   2.386760   3.679170   4.033677
    18  Cu   5.205657   4.318812   2.962342   4.527333   5.117008
    19  Cl   5.199101   6.452640   5.037299   6.603574   7.143717
    20  O    5.782404   4.695050   3.219669   5.319925   5.224162
    21  O    5.260339   4.822615   3.940797   4.560496   5.768560
    22  H    5.761276   5.428220   4.545147   5.077918   6.303484
    23  H    6.235471   2.571835   2.046466   2.494107   3.619696
    24  H    5.789133   2.806703   2.039184   3.287857   3.735688
    25  H    4.534441   5.427328   4.607230   5.174838   6.432621
    26  H    5.956015   5.544727   4.043919   6.145473   6.007846
    27  H    5.488909   4.932294   3.578221   5.646348   5.477963
    28  N    2.074300   7.776852   6.754727   8.203170   8.643500
    29  C    2.121051   6.419528   5.462165   6.577868   7.412147
    30  O    3.038468   5.580828   4.487342   5.870179   6.510277
    31  O    2.715806   6.515881   5.693754   6.454672   7.562024
    32  H    2.542364   7.367629   6.615565   7.256197   8.428319
    33  H    2.351232   8.742240   7.735014   9.188316   9.592997
    34  H    2.940367   7.216454   6.291003   7.718824   8.047257
    35  H    2.410302   7.665164   6.496785   8.126912   8.483293
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471392   0.000000
    13  N    2.694168   2.416086   0.000000
    14  H    2.491236   2.086580   2.071973   0.000000
    15  O    3.956930   1.311848   3.631389   2.787177   0.000000
    16  H    3.505646   1.902992   3.845390   2.689792   0.955999
    17  O    4.421824   1.202747   2.649101   2.919787   2.173051
    18  Cu   4.699326   2.942394   2.037324   3.294277   4.216717
    19  Cl   6.928533   4.544589   4.295372   5.236786   5.595776
    20  O    4.960581   3.380626   2.879364   2.821581   4.411625
    21  O    5.192004   3.882470   2.831542   4.691058   5.068777
    22  H    5.919287   4.186893   3.618703   5.321651   5.256979
    23  H    2.765506   2.822609   1.010923   2.900775   3.966251
    24  H    2.616536   3.272604   1.008747   2.264611   4.415359
    25  H    5.639182   4.743939   3.322871   5.299167   5.964484
    26  H    5.875658   3.941936   3.762714   3.631587   4.863247
    27  H    4.995739   4.064535   3.137016   3.031953   5.088811
    28  N    7.457994   7.498878   5.539427   6.593571   8.749460
    29  C    6.257469   6.070945   4.039919   5.679655   7.381570
    30  O    5.483526   5.095283   3.154117   4.596292   6.392686
    31  O    6.428261   6.182109   4.234982   6.139728   7.477797
    32  H    7.231758   7.113308   5.152759   7.073080   8.401562
    33  H    8.382449   8.487540   6.541890   7.526097   9.726737
    34  H    6.801243   7.194341   5.155929   6.053649   8.409019
    35  H    7.468437   7.081821   5.362339   6.283405   8.307210
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.984639   0.000000
    18  Cu   4.803292   2.292418   0.000000
    19  Cl   6.377892   3.498408   2.261249   0.000000
    20  O    4.837632   3.127136   2.079491   3.100560   0.000000
    21  O    5.660633   3.196867   2.083507   3.175888   4.153582
    22  H    5.948950   3.325276   2.624665   3.107123   4.678836
    23  H    4.179027   2.988434   2.493566   4.659187   3.793805
    24  H    4.489952   3.584761   2.595620   4.801471   3.002770
    25  H    6.508744   4.105694   2.617835   3.514536   4.581366
    26  H    5.377567   3.508292   2.585966   2.832625   0.956260
    27  H    5.384027   3.967124   2.684354   3.772273   0.956123
    28  N    9.065297   7.156686   4.929462   5.344525   4.798759
    29  C    7.783832   5.616768   3.379618   4.107863   4.265062
    30  O    6.784091   4.699447   2.455573   3.500177   3.088457
    31  O    7.923438   5.654970   3.616048   4.301968   5.022121
    32  H    8.844650   6.570793   4.556670   5.043320   5.935901
    33  H   10.033917   8.139612   5.914680   6.162011   5.676697
    34  H    8.626661   7.012858   4.895288   5.686632   4.580377
    35  H    8.687390   6.656624   4.466088   4.611370   4.154143
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955599   0.000000
    23  H    2.441650   3.235163   0.000000
    24  H    3.457609   4.338603   1.612683   0.000000
    25  H    0.959785   1.537910   2.893441   3.720492   0.000000
    26  H    4.628673   5.014040   4.630542   3.943728   5.051919
    27  H    4.651259   5.287744   4.073479   2.939741   4.932881
    28  N    5.677524   6.362702   5.926296   4.975849   5.184095
    29  C    3.445791   4.146105   4.116412   3.754253   2.824557
    30  O    3.169619   3.934883   3.474779   2.880015   2.872953
    31  O    2.878411   3.477403   4.007213   4.150723   2.017125
    32  H    3.659522   4.144333   4.859934   5.027729   2.727988
    33  H    6.641435   7.295559   6.929612   5.947486   6.105857
    34  H    5.776866   6.556784   5.597130   4.455224   5.361528
    35  H    5.460919   6.072992   5.854498   4.919206   5.085854
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534900   0.000000
    28  N    5.033324   4.215468   0.000000
    29  C    4.690040   4.077936   2.411740   0.000000
    30  O    3.582688   2.905346   2.612537   1.197019   0.000000
    31  O    5.467953   5.022491   3.637914   1.315138   2.180610
    32  H    6.342373   5.895473   3.891773   1.928922   3.004810
    33  H    5.832016   5.050173   1.014596   3.309474   3.619772
    34  H    4.952581   3.870910   1.015031   2.697707   2.639652
    35  H    4.240641   3.633188   1.015628   2.568926   2.457637
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957686   0.000000
    33  H    4.443075   4.536971   0.000000
    34  H    3.952116   4.314039   1.638754   0.000000
    35  H    3.819724   4.211135   1.641127   1.630995   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.77D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.817951   -1.680776   -0.272968
      2          6           0        4.089873   -0.426809    0.183735
      3          1           0        5.795689   -1.722720    0.192018
      4          1           0        4.970331   -1.656882   -1.344944
      5          1           0        4.262381   -2.576682   -0.020671
      6          1           0        4.653777    0.460602   -0.084567
      7          6           0       -3.216484   -2.788813   -0.150574
      8          6           0       -2.577641   -1.511124    0.377245
      9          1           0       -3.349914   -2.748717   -1.226564
     10          1           0       -4.178381   -2.983540    0.311699
     11          1           0       -2.577868   -3.630368    0.089310
     12          6           0       -3.362906   -0.249021    0.061651
     13          7           0       -1.204881   -1.321217   -0.113830
     14          1           0       -2.529890   -1.552162    1.462268
     15          8           0       -4.666010   -0.271484    0.211183
     16          1           0       -4.998586   -1.125477    0.483258
     17          8           0       -2.823706    0.768738   -0.284803
     18         29           0       -0.549678    0.606632   -0.044593
     19         17           0        0.010203    2.796331    0.026137
     20          8           0       -0.728921    0.545397    2.026252
     21          8           0       -0.207926    0.441107   -2.093205
     22          1           0       -0.476033    1.206430   -2.598744
     23          1           0       -1.153612   -1.574627   -1.091132
     24          1           0       -0.587447   -1.955366    0.370113
     25          1           0        0.710150    0.269769   -2.314487
     26          1           0       -0.670203    1.420641    2.406954
     27          1           0       -0.146022   -0.016276    2.535097
     28          7           0        3.960425   -0.407994    1.666868
     29          6           0        2.691766   -0.288826   -0.380763
     30          8           0        1.725599   -0.240083    0.324219
     31          8           0        2.566455   -0.209644   -1.687520
     32          1           0        3.388414   -0.230572   -2.178547
     33          1           0        4.873879   -0.364060    2.106273
     34          1           0        3.490239   -1.237412    2.015119
     35          1           0        3.422192    0.391905    1.986190
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6042856      0.2188958      0.1952414
 Leave Link  202 at Thu Mar  4 23:48:45 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1933.0362518114 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2636
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.57D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     153
 GePol: Fraction of low-weight points (<1% of avg)   =       5.80%
 GePol: Cavity surface area                          =    349.365 Ang**2
 GePol: Cavity volume                                =    366.359 Ang**3
 Leave Link  301 at Thu Mar  4 23:48:45 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.83D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   536   536   536   536 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Thu Mar  4 23:48:46 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar  4 23:48:46 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000338    0.000168   -0.000681 Ang=   0.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77598717481    
 Leave Link  401 at Thu Mar  4 23:48:57 2021, MaxMem=   805306368 cpu:        43.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20845488.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2624.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.66D-15 for   1797    573.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.99D-15 for   2624.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.80D-08 for   2251   2202.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.77D-15 for   1303.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.22D-15 for   2195   1303.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    637.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.68D-16 for   2363   1141.
 E= -2901.19989454508    
 DIIS: error= 3.64D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19989454508     IErMin= 1 ErrMin= 3.64D-04
 ErrMax= 3.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-04 BMatP= 6.38D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=1.76D-04 MaxDP=2.17D-02              OVMax= 3.20D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.71D-04    CP:  1.00D+00
 E= -2901.20011372660     Delta-E=       -0.000219181524 Rises=F Damp=F
 DIIS: error= 8.45D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20011372660     IErMin= 2 ErrMin= 8.45D-05
 ErrMax= 8.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 6.38D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D+00 0.114D+01
 Coeff:     -0.135D+00 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.95D-05 MaxDP=2.59D-03 DE=-2.19D-04 OVMax= 9.13D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.71D-05    CP:  1.00D+00  1.05D+00
 E= -2901.20012241795     Delta-E=       -0.000008691349 Rises=F Damp=F
 DIIS: error= 3.20D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20012241795     IErMin= 3 ErrMin= 3.20D-05
 ErrMax= 3.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-06 BMatP= 1.98D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.625D-01 0.425D+00 0.638D+00
 Coeff:     -0.625D-01 0.425D+00 0.638D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.37D-06 MaxDP=3.29D-04 DE=-8.69D-06 OVMax= 2.43D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.33D-06    CP:  1.00D+00  1.05D+00  1.01D+00
 E= -2901.20012326377     Delta-E=       -0.000000845817 Rises=F Damp=F
 DIIS: error= 1.65D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20012326377     IErMin= 4 ErrMin= 1.65D-05
 ErrMax= 1.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 5.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.352D-03-0.404D-01 0.298D+00 0.743D+00
 Coeff:     -0.352D-03-0.404D-01 0.298D+00 0.743D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.84D-06 MaxDP=4.02D-04 DE=-8.46D-07 OVMax= 1.04D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.56D-06    CP:  1.00D+00  1.05D+00  1.05D+00  8.31D-01
 E= -2901.20012350738     Delta-E=       -0.000000243614 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20012350738     IErMin= 5 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.437D-02-0.518D-01 0.934D-01 0.342D+00 0.612D+00
 Coeff:      0.437D-02-0.518D-01 0.934D-01 0.342D+00 0.612D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.63D-07 MaxDP=8.51D-05 DE=-2.44D-07 OVMax= 6.36D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.79D-07    CP:  1.00D+00  1.05D+00  1.06D+00  8.75D-01  8.53D-01
 E= -2901.20012354859     Delta-E=       -0.000000041209 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20012354859     IErMin= 6 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 1.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-02-0.157D-01-0.246D-01-0.122D-01 0.254D+00 0.797D+00
 Coeff:      0.213D-02-0.157D-01-0.246D-01-0.122D-01 0.254D+00 0.797D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.91D-07 MaxDP=3.31D-05 DE=-4.12D-08 OVMax= 7.78D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.51D-07    CP:  1.00D+00  1.05D+00  1.07D+00  8.95D-01  8.45D-01
                    CP:  1.47D+00
 E= -2901.20012358136     Delta-E=       -0.000000032767 Rises=F Damp=F
 DIIS: error= 1.33D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20012358136     IErMin= 7 ErrMin= 1.33D-05
 ErrMax= 1.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 3.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-03 0.790D-02-0.293D-01-0.857D-01-0.761D-01 0.269D+00
 Coeff-Com:  0.915D+00
 Coeff:     -0.379D-03 0.790D-02-0.293D-01-0.857D-01-0.761D-01 0.269D+00
 Coeff:      0.915D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.99D-07 MaxDP=3.06D-05 DE=-3.28D-08 OVMax= 8.49D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.68D-07    CP:  1.00D+00  1.05D+00  1.07D+00  8.92D-01  9.13D-01
                    CP:  1.80D+00  1.51D+00
 E= -2901.20012361196     Delta-E=       -0.000000030599 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20012361196     IErMin= 8 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 1.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-02 0.194D-01 0.949D-03-0.478D-01-0.264D+00-0.480D+00
 Coeff-Com:  0.562D+00 0.121D+01
 Coeff:     -0.211D-02 0.194D-01 0.949D-03-0.478D-01-0.264D+00-0.480D+00
 Coeff:      0.562D+00 0.121D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.67D-07 MaxDP=4.02D-05 DE=-3.06D-08 OVMax= 1.48D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  1.00D+00  1.05D+00  1.07D+00  8.93D-01  9.63D-01
                    CP:  2.30D+00  2.37D+00  2.60D+00
 E= -2901.20012365713     Delta-E=       -0.000000045175 Rises=F Damp=F
 DIIS: error= 9.31D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20012365713     IErMin= 9 ErrMin= 9.31D-06
 ErrMax= 9.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-09 BMatP= 1.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.665D-03-0.129D-01 0.391D-01 0.120D+00 0.128D+00-0.335D+00
 Coeff-Com: -0.148D+01-0.110D+00 0.265D+01
 Coeff:      0.665D-03-0.129D-01 0.391D-01 0.120D+00 0.128D+00-0.335D+00
 Coeff:     -0.148D+01-0.110D+00 0.265D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.13D-06 MaxDP=9.96D-05 DE=-4.52D-08 OVMax= 3.64D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.09D-07    CP:  1.00D+00  1.05D+00  1.06D+00  8.84D-01  1.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20012372206     Delta-E=       -0.000000064929 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20012372206     IErMin=10 ErrMin= 3.06D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 8.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-02-0.138D-01 0.191D-01 0.770D-01 0.158D+00 0.102D-02
 Coeff-Com: -0.977D+00-0.473D+00 0.137D+01 0.836D+00
 Coeff:      0.110D-02-0.138D-01 0.191D-01 0.770D-01 0.158D+00 0.102D-02
 Coeff:     -0.977D+00-0.473D+00 0.137D+01 0.836D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.52D-07 MaxDP=3.96D-05 DE=-6.49D-08 OVMax= 1.45D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.82D-07    CP:  1.00D+00  1.05D+00  1.06D+00  8.82D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
 E= -2901.20012372985     Delta-E=       -0.000000007789 Rises=F Damp=F
 DIIS: error= 1.14D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20012372985     IErMin=11 ErrMin= 1.14D-06
 ErrMax= 1.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 2.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.965D-04-0.621D-03-0.183D-02-0.320D-02 0.834D-02 0.454D-01
 Coeff-Com:  0.394D-01-0.606D-01-0.133D+00 0.128D+00 0.978D+00
 Coeff:      0.965D-04-0.621D-03-0.183D-02-0.320D-02 0.834D-02 0.454D-01
 Coeff:      0.394D-01-0.606D-01-0.133D+00 0.128D+00 0.978D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.35D-08 MaxDP=7.06D-06 DE=-7.79D-09 OVMax= 2.27D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.43D-08    CP:  1.00D+00  1.05D+00  1.06D+00  8.82D-01  1.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.17D+00
 E= -2901.20012373025     Delta-E=       -0.000000000402 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20012373025     IErMin=12 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 2.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-03 0.167D-02-0.295D-02-0.110D-01-0.188D-01 0.128D-01
 Coeff-Com:  0.140D+00 0.441D-01-0.216D+00-0.778D-01 0.275D+00 0.852D+00
 Coeff:     -0.120D-03 0.167D-02-0.295D-02-0.110D-01-0.188D-01 0.128D-01
 Coeff:      0.140D+00 0.441D-01-0.216D+00-0.778D-01 0.275D+00 0.852D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.84D-08 MaxDP=4.67D-06 DE=-4.02D-10 OVMax= 5.23D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.71D-08    CP:  1.00D+00  1.05D+00  1.06D+00  8.82D-01  1.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.23D+00  1.37D+00
 E= -2901.20012373050     Delta-E=       -0.000000000247 Rises=F Damp=F
 DIIS: error= 9.91D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20012373050     IErMin=13 ErrMin= 9.91D-07
 ErrMax= 9.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-11 BMatP= 1.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.802D-04 0.761D-03 0.125D-03-0.143D-02-0.968D-02-0.167D-01
 Coeff-Com:  0.151D-01 0.416D-01 0.893D-02-0.825D-01-0.405D+00 0.209D+00
 Coeff-Com:  0.124D+01
 Coeff:     -0.802D-04 0.761D-03 0.125D-03-0.143D-02-0.968D-02-0.167D-01
 Coeff:      0.151D-01 0.416D-01 0.893D-02-0.825D-01-0.405D+00 0.209D+00
 Coeff:      0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.10D-08 MaxDP=3.86D-06 DE=-2.47D-10 OVMax= 1.09D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.72D-08    CP:  1.00D+00  1.05D+00  1.06D+00  8.82D-01  1.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.26D+00  1.90D+00  1.81D+00
 E= -2901.20012373065     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 8.36D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20012373065     IErMin=14 ErrMin= 8.36D-07
 ErrMax= 8.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-11 BMatP= 8.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.984D-04-0.157D-02 0.345D-02 0.119D-01 0.165D-01-0.202D-01
 Coeff-Com: -0.161D+00-0.296D-01 0.260D+00 0.484D-01-0.534D+00-0.896D+00
 Coeff-Com:  0.612D+00 0.169D+01
 Coeff:      0.984D-04-0.157D-02 0.345D-02 0.119D-01 0.165D-01-0.202D-01
 Coeff:     -0.161D+00-0.296D-01 0.260D+00 0.484D-01-0.534D+00-0.896D+00
 Coeff:      0.612D+00 0.169D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.73D-08 MaxDP=7.60D-06 DE=-1.56D-10 OVMax= 2.27D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.89D-08    CP:  1.00D+00  1.05D+00  1.06D+00  8.81D-01  1.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.32D+00  2.71D+00  3.00D+00  2.78D+00
 E= -2901.20012373102     Delta-E=       -0.000000000368 Rises=F Damp=F
 DIIS: error= 5.18D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20012373102     IErMin=15 ErrMin= 5.18D-07
 ErrMax= 5.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 6.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03-0.134D-02 0.131D-02 0.612D-02 0.154D-01 0.912D-02
 Coeff-Com: -0.810D-01-0.518D-01 0.994D-01 0.958D-01 0.152D+00-0.596D+00
 Coeff-Com: -0.908D+00 0.775D+00 0.148D+01
 Coeff:      0.112D-03-0.134D-02 0.131D-02 0.612D-02 0.154D-01 0.912D-02
 Coeff:     -0.810D-01-0.518D-01 0.994D-01 0.958D-01 0.152D+00-0.596D+00
 Coeff:     -0.908D+00 0.775D+00 0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.60D-08 MaxDP=8.85D-06 DE=-3.68D-10 OVMax= 2.65D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.45D-08    CP:  1.00D+00  1.05D+00  1.06D+00  8.80D-01  1.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.38D+00  3.00D+00  3.00D+00  3.00D+00  2.94D+00
 E= -2901.20012373110     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 1.78D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20012373110     IErMin=16 ErrMin= 1.78D-07
 ErrMax= 1.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-12 BMatP= 2.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-04 0.354D-03-0.101D-02-0.329D-02-0.377D-02 0.100D-01
 Coeff-Com:  0.441D-01 0.286D-02-0.796D-01 0.231D-03 0.231D+00 0.223D+00
 Coeff-Com: -0.393D+00-0.476D+00 0.258D+00 0.119D+01
 Coeff:     -0.171D-04 0.354D-03-0.101D-02-0.329D-02-0.377D-02 0.100D-01
 Coeff:      0.441D-01 0.286D-02-0.796D-01 0.231D-03 0.231D+00 0.223D+00
 Coeff:     -0.393D+00-0.476D+00 0.258D+00 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.90D-08 MaxDP=3.69D-06 DE=-8.00D-11 OVMax= 1.07D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.69D-08    CP:  1.00D+00  1.05D+00  1.06D+00  8.80D-01  1.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.39D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.48D+00
 E= -2901.20012373122     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20012373122     IErMin=17 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-12 BMatP= 5.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.222D-04 0.333D-03-0.617D-03-0.226D-02-0.378D-02 0.329D-02
 Coeff-Com:  0.302D-01 0.853D-02-0.487D-01-0.131D-01 0.819D-01 0.181D+00
 Coeff-Com: -0.550D-01-0.313D+00-0.842D-01 0.518D+00 0.697D+00
 Coeff:     -0.222D-04 0.333D-03-0.617D-03-0.226D-02-0.378D-02 0.329D-02
 Coeff:      0.302D-01 0.853D-02-0.487D-01-0.131D-01 0.819D-01 0.181D+00
 Coeff:     -0.550D-01-0.313D+00-0.842D-01 0.518D+00 0.697D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.99D-09 MaxDP=6.16D-07 DE=-1.20D-10 OVMax= 1.43D-06

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20012373     A.U. after   17 cycles
            NFock= 17  Conv=0.50D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896923628176D+03 PE=-1.072103799151D+04 EE= 2.989877987792D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Fri Mar  5 00:08:31 2021, MaxMem=   805306368 cpu:      4694.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 Leave Link  701 at Fri Mar  5 00:08:39 2021, MaxMem=   805306368 cpu:        33.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Mar  5 00:08:39 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Mar  5 00:10:56 2021, MaxMem=   805306368 cpu:       548.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.05199795D+00-6.14944143D+00 2.45060962D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000281059   -0.000212914    0.000092952
      2        6          -0.000043777   -0.000056820   -0.000009298
      3        1           0.000137999   -0.000004230   -0.000090423
      4        1          -0.000001527    0.000163473    0.000016746
      5        1          -0.000007180   -0.000098009   -0.000105282
      6        1           0.000082948    0.000058210   -0.000231837
      7        6           0.000017794   -0.000032138   -0.000029891
      8        6           0.000171635    0.000062763    0.000195471
      9        1          -0.000000786    0.000021637   -0.000017902
     10        1          -0.000004123    0.000019077   -0.000006718
     11        1           0.000000019    0.000003843   -0.000012348
     12        6          -0.000077919   -0.000222490   -0.000145138
     13        7          -0.000053319   -0.000006878   -0.000080210
     14        1           0.000077473   -0.000009874   -0.000031458
     15        8           0.000093109    0.000396542    0.000093439
     16        1           0.000085692    0.000033210   -0.000006358
     17        8          -0.000141539    0.000107976    0.000001269
     18       29          -0.000183494   -0.000101640    0.000040762
     19       17          -0.000022199    0.000008713    0.000008528
     20        8          -0.000023190    0.000271478    0.000149286
     21        8          -0.000178274   -0.000051907   -0.000150945
     22        1          -0.000048385   -0.000066490    0.000051385
     23        1           0.000056787    0.000053182    0.000023005
     24        1          -0.000011951    0.000010124   -0.000009598
     25        1           0.000223527   -0.000230455    0.000075911
     26        1          -0.000078764   -0.000054777    0.000021271
     27        1           0.000189118   -0.000206610   -0.000093314
     28        7          -0.000001330   -0.000276936    0.000256205
     29        6           0.000405020   -0.000487576   -0.000347544
     30        8          -0.000050094    0.000132375    0.000116957
     31        8          -0.000094208    0.000551466    0.000115483
     32        1          -0.000164211   -0.000283446   -0.000120349
     33        1          -0.000147252   -0.000059061    0.000111095
     34        1           0.000275478    0.000438101    0.000093737
     35        1          -0.000202019    0.000130084    0.000025109
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000551466 RMS     0.000157407
 Leave Link  716 at Fri Mar  5 00:10:56 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000588476 RMS     0.000146760
 Search for a local minimum.
 Step number  34 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14676D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     26   29   30   31   32
                                                     33   34
 DE= -1.78D-05 DEPred=-1.44D-05 R= 1.23D+00
 TightC=F SS=  1.41D+00  RLast= 6.70D-02 DXNew= 8.4090D-02 2.0101D-01
 Trust test= 1.23D+00 RLast= 6.70D-02 DXMaxT set to 8.41D-02
 ITU=  1 -1  1 -1  0  0 -1 -1  0 -1  0 -1  0  0 -1  0  0  0  0  0
 ITU=  0  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00092   0.00283   0.00351   0.00446   0.00464
     Eigenvalues ---    0.00475   0.00579   0.00705   0.01018   0.01140
     Eigenvalues ---    0.01386   0.01509   0.01824   0.02305   0.02572
     Eigenvalues ---    0.02699   0.02813   0.03062   0.03387   0.03845
     Eigenvalues ---    0.04132   0.04370   0.04582   0.04816   0.05164
     Eigenvalues ---    0.05439   0.05473   0.05568   0.05606   0.05780
     Eigenvalues ---    0.05874   0.06140   0.06391   0.06656   0.07407
     Eigenvalues ---    0.08101   0.09295   0.10011   0.11390   0.11735
     Eigenvalues ---    0.12024   0.12486   0.13079   0.13404   0.13739
     Eigenvalues ---    0.14770   0.15502   0.15786   0.15972   0.15989
     Eigenvalues ---    0.16000   0.16033   0.16055   0.16273   0.16411
     Eigenvalues ---    0.16530   0.16673   0.16947   0.17914   0.18091
     Eigenvalues ---    0.18694   0.19315   0.20392   0.24492   0.24723
     Eigenvalues ---    0.25141   0.26317   0.28558   0.29664   0.30325
     Eigenvalues ---    0.31432   0.34188   0.34644   0.35189   0.35399
     Eigenvalues ---    0.35403   0.35518   0.35584   0.35620   0.35756
     Eigenvalues ---    0.35898   0.39321   0.44626   0.45199   0.45809
     Eigenvalues ---    0.46123   0.47075   0.54256   0.56122   0.56234
     Eigenvalues ---    0.56336   0.56459   0.57739   0.65322   0.67668
     Eigenvalues ---    0.81320   1.02254   1.04355   1.36796
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-7.22231614D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -2.59D-04 SmlDif=  1.00D-05
 RMS Error=  0.4180765308D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.19549   -0.18174    0.16304   -0.03094   -0.14585
 Iteration  1 RMS(Cart)=  0.01378411 RMS(Int)=  0.00005985
 Iteration  2 RMS(Cart)=  0.00013619 RMS(Int)=  0.00001771
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001771
 ITry= 1 IFail=0 DXMaxC= 5.94D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87282   0.00004   0.00007  -0.00069  -0.00062   2.87220
    R2        2.04749  -0.00016   0.00003  -0.00069  -0.00066   2.04683
    R3        2.04660  -0.00006  -0.00001  -0.00067  -0.00068   2.04593
    R4        2.04838  -0.00008   0.00000  -0.00044  -0.00044   2.04794
    R5        2.05057  -0.00007   0.00004  -0.00023  -0.00019   2.05038
    R6        2.81360   0.00051  -0.00012   0.00266   0.00255   2.81614
    R7        2.86117   0.00026  -0.00001   0.00144   0.00143   2.86260
    R8        2.87785   0.00000  -0.00001   0.00011   0.00011   2.87796
    R9        2.05030   0.00000   0.00000  -0.00001  -0.00001   2.05029
   R10        2.05004   0.00001  -0.00002   0.00008   0.00007   2.05011
   R11        2.04718  -0.00001   0.00000  -0.00011  -0.00010   2.04708
   R12        2.87160  -0.00023   0.00000  -0.00175  -0.00176   2.86985
   R13        2.77840   0.00032  -0.00001   0.00038   0.00037   2.77878
   R14        2.05384  -0.00003   0.00000  -0.00023  -0.00024   2.05361
   R15        2.47903   0.00021  -0.00004   0.00015   0.00011   2.47914
   R16        2.27286  -0.00002   0.00001   0.00010   0.00011   2.27297
   R17        3.84998   0.00035  -0.00014   0.00399   0.00385   3.85384
   R18        1.91037  -0.00003   0.00000  -0.00010  -0.00010   1.91027
   R19        1.90626   0.00001  -0.00002  -0.00014  -0.00016   1.90609
   R20        1.80658   0.00004   0.00001   0.00008   0.00009   1.80667
   R21        4.27314   0.00000   0.00027  -0.00064  -0.00037   4.27277
   R22        3.92967   0.00005  -0.00033   0.00234   0.00201   3.93168
   R23        3.93726   0.00015  -0.00043   0.00481   0.00439   3.94164
   R24        1.80707   0.00007   0.00000  -0.00012  -0.00012   1.80695
   R25        1.80681  -0.00031   0.00005  -0.00089  -0.00083   1.80598
   R26        1.80582   0.00001  -0.00001  -0.00033  -0.00035   1.80547
   R27        1.81373  -0.00013   0.00001  -0.00034  -0.00033   1.81340
   R28        3.81181   0.00011   0.00227   0.00166   0.00393   3.81574
   R29        1.91731   0.00018   0.00002   0.00117   0.00119   1.91850
   R30        1.91813   0.00052  -0.00005   0.00198   0.00193   1.92006
   R31        1.91926  -0.00019   0.00003  -0.00051  -0.00048   1.91878
   R32        2.26204   0.00004  -0.00002  -0.00016  -0.00018   2.26185
   R33        2.48525  -0.00009   0.00009  -0.00021  -0.00013   2.48512
   R34        1.80976   0.00023  -0.00006   0.00023   0.00017   1.80993
    A1        1.91260   0.00003   0.00003  -0.00009  -0.00006   1.91254
    A2        1.92468   0.00023   0.00001   0.00270   0.00271   1.92738
    A3        1.94589  -0.00005  -0.00001  -0.00076  -0.00077   1.94512
    A4        1.87410  -0.00007  -0.00007  -0.00061  -0.00068   1.87342
    A5        1.90777   0.00001  -0.00007   0.00081   0.00074   1.90851
    A6        1.89730  -0.00014   0.00011  -0.00207  -0.00196   1.89534
    A7        1.92987  -0.00002   0.00014  -0.00273  -0.00259   1.92728
    A8        1.92977  -0.00022   0.00008  -0.00222  -0.00215   1.92763
    A9        1.98823   0.00003  -0.00062   0.00297   0.00235   1.99057
   A10        1.85579   0.00014   0.00010   0.00356   0.00365   1.85944
   A11        1.88931  -0.00011   0.00042  -0.00216  -0.00174   1.88757
   A12        1.86498   0.00020  -0.00006   0.00077   0.00070   1.86568
   A13        1.94368   0.00004   0.00001   0.00052   0.00053   1.94421
   A14        1.95505  -0.00001  -0.00003  -0.00026  -0.00029   1.95476
   A15        1.90468  -0.00001   0.00001  -0.00003  -0.00003   1.90465
   A16        1.89672  -0.00001  -0.00007  -0.00025  -0.00032   1.89640
   A17        1.89738  -0.00001   0.00001   0.00004   0.00005   1.89743
   A18        1.86387   0.00000   0.00007  -0.00003   0.00004   1.86391
   A19        1.99113  -0.00018  -0.00001  -0.00035  -0.00036   1.99077
   A20        1.96522  -0.00006   0.00000   0.00085   0.00085   1.96607
   A21        1.91002   0.00003   0.00000  -0.00115  -0.00115   1.90887
   A22        1.88162   0.00023   0.00017   0.00011   0.00028   1.88190
   A23        1.83527  -0.00001  -0.00004   0.00011   0.00007   1.83534
   A24        1.87266   0.00000  -0.00012   0.00042   0.00031   1.87297
   A25        2.06624  -0.00040   0.00006  -0.00103  -0.00097   2.06527
   A26        2.13054   0.00000   0.00001  -0.00044  -0.00043   2.13011
   A27        2.08592   0.00040  -0.00006   0.00152   0.00145   2.08737
   A28        1.99451   0.00059  -0.00004   0.00075   0.00071   1.99522
   A29        1.91545  -0.00018   0.00001  -0.00072  -0.00071   1.91474
   A30        1.90715  -0.00019  -0.00005  -0.00060  -0.00065   1.90650
   A31        1.82735  -0.00006  -0.00002  -0.00019  -0.00021   1.82714
   A32        1.96245  -0.00026   0.00011   0.00075   0.00086   1.96331
   A33        1.84956   0.00007   0.00001  -0.00008  -0.00008   1.84948
   A34        1.97502   0.00014  -0.00005  -0.00027  -0.00031   1.97470
   A35        1.54905  -0.00010   0.00033   0.00030   0.00063   1.54968
   A36        1.51493   0.00039   0.00002  -0.00020  -0.00018   1.51474
   A37        1.58951  -0.00005  -0.00019  -0.00069  -0.00088   1.58862
   A38        1.63792  -0.00026  -0.00015  -0.00038  -0.00054   1.63739
   A39        1.94359  -0.00008  -0.00066   0.00167   0.00099   1.94458
   A40        2.08832   0.00006  -0.00099   0.00733   0.00633   2.09465
   A41        1.86332   0.00000  -0.00009  -0.00195  -0.00207   1.86125
   A42        1.99382  -0.00022  -0.00005   0.00067   0.00061   1.99443
   A43        1.97989   0.00035  -0.00033   0.00581   0.00547   1.98536
   A44        1.86437  -0.00007  -0.00016  -0.00102  -0.00118   1.86319
   A45        2.58878   0.00036   0.00059  -0.00303  -0.00244   2.58634
   A46        1.93230   0.00001   0.00012   0.00024   0.00036   1.93266
   A47        1.95165  -0.00003   0.00016   0.00057   0.00073   1.95238
   A48        1.94897   0.00012  -0.00023   0.00070   0.00046   1.94943
   A49        1.87952   0.00002  -0.00009   0.00029   0.00019   1.87971
   A50        1.88268  -0.00011   0.00009  -0.00149  -0.00140   1.88129
   A51        1.86524  -0.00003  -0.00005  -0.00041  -0.00046   1.86479
   A52        2.12876  -0.00008  -0.00003  -0.00134  -0.00138   2.12738
   A53        2.05323  -0.00018   0.00001  -0.00145  -0.00145   2.05178
   A54        2.10115   0.00025   0.00003   0.00283   0.00285   2.10400
   A55        1.99417   0.00006  -0.00055  -0.00668  -0.00737   1.98680
   A56        2.25968  -0.00013  -0.00038   0.00163   0.00113   2.26081
   A57        2.01126   0.00005  -0.00008   0.00153   0.00133   2.01259
   A58        3.15285   0.00012  -0.00014  -0.00058  -0.00072   3.15213
   A59        3.22743  -0.00031  -0.00034  -0.00107  -0.00142   3.22601
   A60        3.06498   0.00010  -0.00057   0.00059   0.00003   3.06500
   A61        3.03793   0.00011   0.00080   0.01168   0.01247   3.05040
    D1        1.03678   0.00008   0.00340  -0.00285   0.00055   1.03733
    D2       -1.01380   0.00006   0.00315  -0.00418  -0.00103  -1.01484
    D3       -3.11422  -0.00006   0.00360  -0.00561  -0.00200  -3.11622
    D4       -1.02261   0.00002   0.00346  -0.00367  -0.00021  -1.02282
    D5       -3.07319   0.00000   0.00321  -0.00500  -0.00180  -3.07499
    D6        1.10958  -0.00012   0.00366  -0.00643  -0.00277   1.10682
    D7       -3.13200   0.00007   0.00332  -0.00239   0.00094  -3.13106
    D8        1.10061   0.00005   0.00307  -0.00372  -0.00065   1.09996
    D9       -0.99980  -0.00007   0.00353  -0.00514  -0.00161  -1.00142
   D10        1.10974  -0.00003   0.00137  -0.01641  -0.01505   1.09469
   D11       -0.98617  -0.00005   0.00130  -0.01732  -0.01602  -1.00219
   D12       -3.07533  -0.00007   0.00141  -0.01767  -0.01626  -3.09158
   D13       -0.98585   0.00003   0.00110  -0.01404  -0.01294  -0.99879
   D14       -3.08176   0.00001   0.00103  -0.01495  -0.01392  -3.09568
   D15        1.11227  -0.00001   0.00114  -0.01530  -0.01415   1.09812
   D16       -3.00084   0.00000   0.00060  -0.01362  -0.01301  -3.01385
   D17        1.18644  -0.00002   0.00053  -0.01453  -0.01399   1.17245
   D18       -0.90272  -0.00004   0.00065  -0.01487  -0.01423  -0.91694
   D19        2.08650  -0.00005   0.00010  -0.00718  -0.00708   2.07942
   D20       -1.06650   0.00005  -0.00031  -0.00325  -0.00357  -1.07007
   D21       -2.04232  -0.00014   0.00017  -0.01028  -0.01011  -2.05243
   D22        1.08787  -0.00004  -0.00025  -0.00635  -0.00660   1.08127
   D23       -0.04991   0.00007   0.00045  -0.00682  -0.00637  -0.05628
   D24        3.08027   0.00017   0.00004  -0.00289  -0.00286   3.07741
   D25        1.01461   0.00007  -0.00009   0.00000  -0.00010   1.01451
   D26       -1.13725  -0.00004  -0.00031  -0.00057  -0.00087  -1.13813
   D27        3.06492  -0.00002  -0.00016  -0.00087  -0.00102   3.06390
   D28       -1.11364   0.00007   0.00000   0.00014   0.00014  -1.11350
   D29        3.01768  -0.00005  -0.00021  -0.00043  -0.00064   3.01704
   D30        0.93667  -0.00003  -0.00006  -0.00073  -0.00079   0.93588
   D31        3.10935   0.00008  -0.00007   0.00035   0.00029   3.10964
   D32        0.95749  -0.00004  -0.00028  -0.00021  -0.00049   0.95700
   D33       -1.12352  -0.00002  -0.00013  -0.00051  -0.00064  -1.12416
   D34        0.75385  -0.00001   0.00033   0.00808   0.00841   0.76226
   D35       -2.42137  -0.00001   0.00068   0.00990   0.01057  -2.41079
   D36        2.95038  -0.00004   0.00045   0.00903   0.00948   2.95986
   D37       -0.22484  -0.00004   0.00079   0.01085   0.01164  -0.21320
   D38       -1.33900   0.00006   0.00037   0.00962   0.00999  -1.32901
   D39        1.76896   0.00006   0.00071   0.01144   0.01215   1.78111
   D40        2.76499   0.00009   0.00023   0.00345   0.00368   2.76867
   D41        0.71883  -0.00009   0.00028   0.00371   0.00398   0.72281
   D42       -1.30226   0.00003   0.00030   0.00455   0.00485  -1.29742
   D43        0.55324   0.00020   0.00012   0.00321   0.00333   0.55657
   D44       -1.49293   0.00002   0.00017   0.00347   0.00364  -1.48929
   D45        2.76917   0.00014   0.00019   0.00431   0.00450   2.77367
   D46       -1.41557   0.00009   0.00014   0.00282   0.00297  -1.41260
   D47        2.82145  -0.00008   0.00019   0.00308   0.00327   2.82473
   D48        0.80036   0.00004   0.00021   0.00392   0.00413   0.80450
   D49       -0.03869  -0.00002   0.00038  -0.00051  -0.00013  -0.03882
   D50        3.13565  -0.00001   0.00005  -0.00225  -0.00220   3.13344
   D51        1.10667  -0.00012  -0.00083  -0.00375  -0.00458   1.10210
   D52       -2.14486   0.00002  -0.00006   0.00803   0.00797  -2.13689
   D53       -3.08038  -0.00004  -0.00086  -0.00434  -0.00519  -3.08557
   D54       -0.04873   0.00010  -0.00009   0.00744   0.00736  -0.04137
   D55       -1.08040  -0.00011  -0.00081  -0.00418  -0.00500  -1.08540
   D56        1.95125   0.00003  -0.00004   0.00760   0.00755   1.95880
   D57       -2.91499  -0.00009  -0.00099  -0.00786  -0.00886  -2.92385
   D58        1.17998  -0.00006   0.00067  -0.01314  -0.01245   1.16753
   D59        0.14935  -0.00001  -0.00154  -0.00717  -0.00872   0.14063
   D60       -2.03886   0.00002   0.00012  -0.01245  -0.01231  -2.05117
   D61       -0.52294   0.00001   0.00090  -0.01584  -0.01491  -0.53785
   D62        1.63133  -0.00004   0.00026  -0.00936  -0.00910   1.62223
   D63       -2.69985   0.00007   0.00239  -0.02423  -0.02185  -2.72170
   D64       -0.54558   0.00003   0.00176  -0.01775  -0.01603  -0.56161
   D65        2.40198   0.00009   0.00176  -0.00758  -0.00583   2.39615
   D66       -1.73869   0.00011   0.00121  -0.00370  -0.00247  -1.74116
   D67       -0.66299  -0.00001   0.00233  -0.00818  -0.00586  -0.66885
   D68        1.47952   0.00001   0.00178  -0.00430  -0.00250   1.47703
   D69        0.17608   0.00024   0.00091   0.00004   0.00095   0.17702
   D70        2.38851   0.00015   0.00048   0.00420   0.00468   2.39319
   D71       -0.08887   0.00007  -0.00539  -0.00229  -0.00768  -0.09656
   D72       -3.01497   0.00019   0.00100   0.01842   0.01942  -2.99555
   D73       -2.97696   0.00001   0.00530   0.00701   0.01229  -2.96467
   D74       -0.01888  -0.00012  -0.00018  -0.01044  -0.01061  -0.02949
   D75        0.15342   0.00010   0.00489   0.01084   0.01573   0.16914
   D76        3.11149  -0.00002  -0.00058  -0.00661  -0.00718   3.10432
         Item               Value     Threshold  Converged?
 Maximum Force            0.000588     0.000450     NO 
 RMS     Force            0.000147     0.000300     YES
 Maximum Displacement     0.059440     0.001800     NO 
 RMS     Displacement     0.013759     0.001200     NO 
 Predicted change in Energy=-1.480359D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Mar  5 00:10:56 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.887142    1.491270   -0.464163
      2          6           0       -4.115455    0.348441    0.175012
      3          1           0       -5.870053    1.561768   -0.014604
      4          1           0       -5.028455    1.307044   -1.521632
      5          1           0       -4.368831    2.435408   -0.344104
      6          1           0       -4.643281   -0.589290    0.036026
      7          6           0        3.129273    2.869323   -0.485614
      8          6           0        2.524088    1.670138    0.232077
      9          1           0        3.268263    2.669099   -1.542849
     10          1           0        4.083659    3.159163   -0.058903
     11          1           0        2.466755    3.719470   -0.377025
     12          6           0        3.345197    0.398153    0.113091
     13          7           0        1.158430    1.368460   -0.222055
     14          1           0        2.472369    1.876308    1.297809
     15          8           0        4.645534    0.479881    0.266513
     16          1           0        4.951416    1.374151    0.410551
     17          8           0        2.836451   -0.673820   -0.083869
     18         29           0        0.553268   -0.543447    0.148613
     19         17           0        0.050633   -2.709002    0.561027
     20          8           0        0.732374   -0.158412    2.185370
     21          8           0        0.229760   -0.714516   -1.904861
     22          1           0        0.528003   -1.540127   -2.282003
     23          1           0        1.104436    1.464115   -1.226939
     24          1           0        0.523216    2.054460    0.156504
     25          1           0       -0.688846   -0.609009   -2.161543
     26          1           0        0.689035   -0.964299    2.698181
     27          1           0        0.145006    0.466369    2.607243
     28          7           0       -4.000542    0.556535    1.646168
     29          6           0       -2.707173    0.180620   -0.357219
     30          8           0       -1.747435    0.280953    0.350917
     31          8           0       -2.568561   -0.091262   -1.636390
     32          1           0       -3.386344   -0.186123   -2.125844
     33          1           0       -4.917512    0.556373    2.081885
     34          1           0       -3.552627    1.440795    1.869381
     35          1           0       -3.447794   -0.172648    2.086339
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519903   0.000000
     3  H    1.083138   2.141666   0.000000
     4  H    1.082658   2.151996   1.744794   0.000000
     5  H    1.083724   2.165436   1.767904   1.759227   0.000000
     6  H    2.153691   1.085015   2.476810   2.484097   3.060820
     7  C    8.134027   7.699179   9.106010   8.370339   7.511982
     8  C    7.446011   6.770057   8.398465   7.761974   6.959164
     9  H    8.310323   7.928164   9.331159   8.407804   7.734133
    10  H    9.133530   8.670660  10.081172   9.412786   8.488213
    11  H    7.684547   7.415798   8.619130   7.956638   6.955224
    12  C    8.324634   7.461074   9.289303   8.580003   7.991600
    13  N    6.051664   5.386275   7.034201   6.322201   5.630621
    14  H    7.577282   6.855252   8.450880   8.033410   7.057655
    15  O    9.613985   8.762452  10.574832   9.872574   9.244226
    16  H    9.878060   9.127744  10.831443  10.165415   9.410780
    17  O    8.030326   7.031432   8.989209   8.236974   7.851822
    18  Cu   5.840687   4.753223   6.761481   6.113073   5.774375
    19  Cl   6.563148   5.182012   7.322933   6.801707   6.842213
    20  O    6.428098   5.272560   7.168749   7.005468   6.256871
    21  O    5.755326   4.933217   6.779547   5.646449   5.788352
    22  H    6.466660   5.582589   7.463107   6.289576   6.598432
    23  H    6.039997   5.518827   7.079745   6.141975   5.628451
    24  H    5.474887   4.942480   6.414509   5.847720   4.932328
    25  H    4.991789   4.256506   6.013862   4.786748   5.110172
    26  H    6.864691   5.583260   7.534046   7.460262   6.811425
    27  H    5.983851   4.907258   6.652437   6.672259   5.741279
    28  N    2.472507   1.490238   2.695131   3.413917   2.761700
    29  C    2.545880   1.514824   3.468252   2.830731   2.800955
    30  O    3.462222   2.375503   4.332445   3.914639   3.463589
    31  O    3.042095   2.422271   4.032686   2.831874   3.360809
    32  H    2.797717   2.472104   3.698820   2.300250   3.318479
    33  H    2.712438   2.079110   2.512652   3.682547   3.117250
    34  H    2.688662   2.093060   2.989063   3.700665   2.560265
    35  H    3.368294   2.090568   3.645476   4.207782   3.682026
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.523304   0.000000
     8  C    7.517621   1.522949   0.000000
     9  H    8.700717   1.084967   2.168429   0.000000
    10  H    9.498389   1.084869   2.175805   1.762705   0.000000
    11  H    8.323980   1.083269   2.138704   1.762056   1.740553
    12  C    8.049644   2.551814   1.518658   2.811628   2.863230
    13  N    6.128560   2.491240   1.470465   2.808479   3.433686
    14  H    7.635689   2.144341   1.086723   3.054718   2.466301
    15  O    9.352985   2.928169   2.432782   3.156477   2.756837
    16  H    9.800693   2.521677   2.451812   2.885424   2.039524
    17  O    7.481171   3.577849   2.385692   3.672900   4.030869
    18  Cu   5.197971   4.322620   2.964971   4.533508   5.120160
    19  Cl   5.177029   6.456872   5.040144   6.610856   7.147376
    20  O    5.805429   4.695366   3.220122   5.322140   5.222469
    21  O    5.246832   4.823416   3.939165   4.562062   5.767624
    22  H    5.746261   5.425576   4.539907   5.076708   6.298269
    23  H    6.232800   2.573740   2.046115   2.496785   3.621225
    24  H    5.804879   2.804969   2.038848   3.286466   3.734102
    25  H    4.524075   5.430061   4.609433   5.175663   6.434051
    26  H    5.971708   5.548691   4.048376   6.151450   6.010651
    27  H    5.536539   4.924003   3.570785   5.641810   5.465571
    28  N    2.078121   7.792801   6.768350   8.213908   8.662289
    29  C    2.120358   6.427263   5.471017   6.580584   7.421328
    30  O    3.040132   5.584060   4.493314   5.869141   6.515651
    31  O    2.710991   6.523393   5.703400   6.457310   7.570057
    32  H    2.533005   7.381014   6.628628   7.264707   8.441808
    33  H    2.360781   8.757428   7.748527   9.198327   9.611377
    34  H    2.944819   7.227343   6.297605   7.725062   8.061261
    35  H    2.409681   7.689365   6.519012   8.145671   8.510336
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.470306   0.000000
    13  N    2.694991   2.415734   0.000000
    14  H    2.490451   2.085744   2.072277   0.000000
    15  O    3.956786   1.311904   3.631551   2.781407   0.000000
    16  H    3.506329   1.902891   3.845382   2.680497   0.956049
    17  O    4.418553   1.202805   2.646839   2.923139   2.174068
    18  Cu   4.702147   2.946649   2.039363   3.295272   4.219921
    19  Cl   6.931295   4.550738   4.297223   5.237626   5.600788
    20  O    4.961040   3.380969   2.882457   2.820538   4.404798
    21  O    5.196024   3.875063   2.834264   4.690284   5.063646
    22  H    5.920394   4.174924   3.619489   5.316732   5.246849
    23  H    2.768555   2.820101   1.010870   2.900948   3.967177
    24  H    2.614241   3.272432   1.008662   2.265725   4.414170
    25  H    5.646066   4.739392   3.329328   5.304451   5.961270
    26  H    5.878340   3.948945   3.766945   3.634608   4.863388
    27  H    4.987889   4.057915   3.137789   3.019796   5.072864
    28  N    7.478195   7.505684   5.546573   6.615265   8.755795
    29  C    6.268444   6.074512   4.046248   5.695800   7.385181
    30  O    5.487504   5.099529   3.155158   4.609611   6.396620
    31  O    6.439106   6.186497   4.245185   6.155634   7.482674
    32  H    7.250572   7.118136   5.166828   7.092217   8.407021
    33  H    8.401120   8.495502   6.548641   7.547672   9.734129
    34  H    6.817012   7.193861   5.154939   6.067697   8.408471
    35  H    7.496575   7.096778   5.377824   6.314138   8.321028
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985249   0.000000
    18  Cu   4.805153   2.298689   0.000000
    19  Cl   6.380632   3.509792   2.261052   0.000000
    20  O    4.826909   3.137233   2.080555   3.099802   0.000000
    21  O    5.658419   3.180017   2.085827   3.176580   4.158348
    22  H    5.942175   3.303213   2.627147   3.110782   4.680633
    23  H    4.181952   2.979472   2.495242   4.660711   3.796693
    24  H    4.487350   3.585017   2.598092   4.803909   3.009460
    25  H    6.508544   4.092511   2.623731   3.516985   4.595493
    26  H    5.373034   3.526411   2.587634   2.831779   0.956194
    27  H    5.362005   3.973158   2.689101   3.778741   0.955683
    28  N    9.073742   7.159000   4.918314   5.315381   4.816885
    29  C    7.788965   5.615742   3.377960   4.098607   4.290709
    30  O    6.787728   4.702408   2.452304   3.495286   3.115720
    31  O    7.930161   5.653658   3.624434   4.305970   5.050399
    32  H    8.853587   6.567396   4.563045   5.039544   5.962481
    33  H   10.042802   8.144189   5.905640   6.136624   5.695862
    34  H    8.628521   7.007646   4.874077   5.649432   4.584599
    35  H    8.703309   6.667287   4.461028   4.582429   4.181366
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955416   0.000000
    23  H    2.443577   3.235878   0.000000
    24  H    3.464472   4.343661   1.612525   0.000000
    25  H    0.959611   1.536948   2.896064   3.733163   0.000000
    26  H    4.632636   5.015949   4.634255   3.949750   5.063763
    27  H    4.664842   5.298814   4.076390   2.944690   4.959139
    28  N    5.667524   6.350924   5.927836   4.992722   5.179236
    29  C    3.438318   4.139097   4.114867   3.769695   2.820061
    30  O    3.160505   3.927622   3.467372   2.887730   2.867943
    31  O    2.879430   3.479185   4.009707   4.168654   2.019202
    32  H    3.661180   4.144855   4.868102   5.051137   2.730679
    33  H    6.633529   7.286457   6.930813   5.962624   6.102984
    34  H    5.761658   6.539986   5.592492   4.463522   5.352689
    35  H    5.454145   6.062950   5.863412   4.945017   5.083965
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.533313   0.000000
    28  N    5.041011   4.256449   0.000000
    29  C    4.709622   4.123665   2.414058   0.000000
    30  O    3.605092   2.950715   2.613448   1.196921   0.000000
    31  O    5.492052   5.067822   3.639423   1.315071   2.182243
    32  H    6.362821   5.941236   3.893181   1.929717   3.006415
    33  H    5.841715   5.090500   1.015226   3.313008   3.622361
    34  H    4.946017   3.894411   1.016055   2.694546   2.628628
    35  H    4.256104   3.686176   1.015375   2.577652   2.471571
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957775   0.000000
    33  H    4.445512   4.538806   0.000000
    34  H    3.950445   4.316982   1.640204   0.000000
    35  H    3.826014   4.212652   1.640598   1.631336   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.54D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.825927   -1.681738   -0.252345
      2          6           0        4.090441   -0.424176    0.180903
      3          1           0        5.803708   -1.708868    0.212840
      4          1           0        4.978489   -1.680014   -1.324198
      5          1           0        4.275278   -2.575467    0.016898
      6          1           0        4.650474    0.459790   -0.105845
      7          6           0       -3.232473   -2.781406   -0.128531
      8          6           0       -2.590359   -1.500310    0.387085
      9          1           0       -3.359506   -2.754709   -1.205705
     10          1           0       -4.198189   -2.965162    0.330344
     11          1           0       -2.599741   -3.623008    0.126081
     12          6           0       -3.367211   -0.239468    0.050781
     13          7           0       -1.213079   -1.322880   -0.096531
     14          1           0       -2.550788   -1.528607    1.472718
     15          8           0       -4.670295   -0.252077    0.202133
     16          1           0       -5.007062   -1.099627    0.488972
     17          8           0       -2.821410    0.767828   -0.315548
     18         29           0       -0.545114    0.603191   -0.041061
     19         17           0        0.028798    2.789537    0.012548
     20          8           0       -0.746968    0.567059    2.029364
     21          8           0       -0.206130    0.420941   -2.091073
     22          1           0       -0.474346    1.181946   -2.602689
     23          1           0       -1.157542   -1.585446   -1.071124
     24          1           0       -0.603355   -1.957064    0.396873
     25          1           0        0.709583    0.244377   -2.317231
     26          1           0       -0.678744    1.444928    2.402189
     27          1           0       -0.183191    0.001957    2.554858
     28          7           0        3.961468   -0.381736    1.664943
     29          6           0        2.691243   -0.300911   -0.386318
     30          8           0        1.725263   -0.251073    0.318679
     31          8           0        2.568086   -0.240376   -1.694209
     32          1           0        3.390959   -0.254728   -2.184114
     33          1           0        4.875813   -0.339359    2.104103
     34          1           0        3.482712   -1.201655    2.026734
     35          1           0        3.431699    0.427986    1.972649
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6059424      0.2183583      0.1950441
 Leave Link  202 at Fri Mar  5 00:10:56 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.2199289852 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2640
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.57D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     162
 GePol: Fraction of low-weight points (<1% of avg)   =       6.14%
 GePol: Cavity surface area                          =    349.861 Ang**2
 GePol: Cavity volume                                =    366.636 Ang**3
 Leave Link  301 at Fri Mar  5 00:10:56 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.86D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Mar  5 00:10:57 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Mar  5 00:10:57 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990    0.004405    0.000407    0.001029 Ang=   0.52 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77644330520    
 Leave Link  401 at Fri Mar  5 00:11:08 2021, MaxMem=   805306368 cpu:        43.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20908800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2625.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.83D-15 for   1452   1023.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2608.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.83D-12 for   2322   2311.
 E= -2901.19951035599    
 DIIS: error= 4.76D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19951035599     IErMin= 1 ErrMin= 4.76D-04
 ErrMax= 4.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 1.60D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.76D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=2.78D-04 MaxDP=3.13D-02              OVMax= 3.79D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.66D-04    CP:  9.95D-01
 E= -2901.20006993993     Delta-E=       -0.000559583943 Rises=F Damp=F
 DIIS: error= 9.75D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20006993993     IErMin= 2 ErrMin= 9.75D-05
 ErrMax= 9.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-05 BMatP= 1.60D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.960D-01 0.110D+01
 Coeff:     -0.960D-01 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.97D-05 MaxDP=1.97D-03 DE=-5.60D-04 OVMax= 1.11D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.54D-05    CP:  9.95D-01  1.06D+00
 E= -2901.20008577643     Delta-E=       -0.000015836496 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20008577643     IErMin= 2 ErrMin= 9.75D-05
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-05 BMatP= 5.78D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com: -0.748D-01 0.588D+00 0.487D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.747D-01 0.587D+00 0.488D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.04D-05 MaxDP=2.15D-03 DE=-1.58D-05 OVMax= 6.87D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.95D-06    CP:  9.95D-01  1.07D+00  8.04D-01
 E= -2901.20009362063     Delta-E=       -0.000007844204 Rises=F Damp=F
 DIIS: error= 4.20D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20009362063     IErMin= 4 ErrMin= 4.20D-05
 ErrMax= 4.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 5.37D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.871D-02 0.206D-01 0.155D+00 0.834D+00
 Coeff:     -0.871D-02 0.206D-01 0.155D+00 0.834D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.50D-06 MaxDP=1.55D-04 DE=-7.84D-06 OVMax= 2.36D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.20D-06    CP:  9.95D-01  1.07D+00  8.48D-01  1.04D+00
 E= -2901.20009410726     Delta-E=       -0.000000486624 Rises=F Damp=F
 DIIS: error= 3.63D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20009410726     IErMin= 5 ErrMin= 3.63D-05
 ErrMax= 3.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-07 BMatP= 2.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.372D-02-0.575D-01 0.312D-01 0.473D+00 0.549D+00
 Coeff:      0.372D-02-0.575D-01 0.312D-01 0.473D+00 0.549D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=1.13D-04 DE=-4.87D-07 OVMax= 1.45D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.56D-07    CP:  9.95D-01  1.07D+00  8.76D-01  1.06D+00  9.29D-01
 E= -2901.20009428612     Delta-E=       -0.000000178858 Rises=F Damp=F
 DIIS: error= 3.49D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20009428612     IErMin= 6 ErrMin= 3.49D-05
 ErrMax= 3.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 9.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.250D-02-0.246D-01-0.973D-02 0.608D-01 0.185D+00 0.786D+00
 Coeff:      0.250D-02-0.246D-01-0.973D-02 0.608D-01 0.185D+00 0.786D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.73D-07 MaxDP=7.17D-05 DE=-1.79D-07 OVMax= 1.76D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.05D-07    CP:  9.95D-01  1.07D+00  8.81D-01  1.10D+00  9.51D-01
                    CP:  1.30D+00
 E= -2901.20009438316     Delta-E=       -0.000000097039 Rises=F Damp=F
 DIIS: error= 3.19D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20009438316     IErMin= 7 ErrMin= 3.19D-05
 ErrMax= 3.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 1.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.562D-04 0.727D-02-0.143D-01-0.123D+00-0.970D-01 0.345D+00
 Coeff-Com:  0.882D+00
 Coeff:     -0.562D-04 0.727D-02-0.143D-01-0.123D+00-0.970D-01 0.345D+00
 Coeff:      0.882D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.63D-07 MaxDP=4.61D-05 DE=-9.70D-08 OVMax= 2.13D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.11D-07    CP:  9.95D-01  1.07D+00  8.86D-01  1.10D+00  1.02D+00
                    CP:  1.61D+00  1.63D+00
 E= -2901.20009448475     Delta-E=       -0.000000101593 Rises=F Damp=F
 DIIS: error= 2.85D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20009448475     IErMin= 8 ErrMin= 2.85D-05
 ErrMax= 2.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-08 BMatP= 6.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-02 0.185D-01 0.787D-02-0.385D-01-0.130D+00-0.575D+00
 Coeff-Com: -0.180D-01 0.174D+01
 Coeff:     -0.182D-02 0.185D-01 0.787D-02-0.385D-01-0.130D+00-0.575D+00
 Coeff:     -0.180D-01 0.174D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.72D-07 MaxDP=9.13D-05 DE=-1.02D-07 OVMax= 4.30D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.47D-07    CP:  9.95D-01  1.07D+00  8.88D-01  1.10D+00  1.12D+00
                    CP:  2.10D+00  2.65D+00  2.62D+00
 E= -2901.20009464806     Delta-E=       -0.000000163306 Rises=F Damp=F
 DIIS: error= 2.13D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20009464806     IErMin= 9 ErrMin= 2.13D-05
 ErrMax= 2.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 4.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-04-0.716D-02 0.144D-01 0.125D+00 0.895D-01-0.386D+00
 Coeff-Com: -0.956D+00 0.587D-01 0.206D+01
 Coeff:     -0.141D-04-0.716D-02 0.144D-01 0.125D+00 0.895D-01-0.386D+00
 Coeff:     -0.956D+00 0.587D-01 0.206D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=1.57D-04 DE=-1.63D-07 OVMax= 7.26D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  9.95D-01  1.07D+00  8.93D-01  1.12D+00  1.22D+00
                    CP:  2.71D+00  3.00D+00  3.00D+00  2.50D+00
 E= -2901.20009482079     Delta-E=       -0.000000172736 Rises=F Damp=F
 DIIS: error= 9.46D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20009482079     IErMin=10 ErrMin= 9.46D-06
 ErrMax= 9.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-09 BMatP= 2.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-02-0.156D-01 0.332D-02 0.930D-01 0.128D+00 0.117D+00
 Coeff-Com: -0.532D+00-0.999D+00 0.118D+01 0.102D+01
 Coeff:      0.109D-02-0.156D-01 0.332D-02 0.930D-01 0.128D+00 0.117D+00
 Coeff:     -0.532D+00-0.999D+00 0.118D+01 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.08D-04 DE=-1.73D-07 OVMax= 4.92D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.72D-07    CP:  9.95D-01  1.07D+00  8.98D-01  1.13D+00  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
 E= -2901.20009486521     Delta-E=       -0.000000044418 Rises=F Damp=F
 DIIS: error= 1.66D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20009486521     IErMin=11 ErrMin= 1.66D-06
 ErrMax= 1.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-10 BMatP= 9.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-03-0.174D-02-0.123D-02-0.106D-02 0.953D-02 0.650D-01
 Coeff-Com:  0.498D-01-0.160D+00-0.104D+00 0.156D+00 0.988D+00
 Coeff:      0.191D-03-0.174D-02-0.123D-02-0.106D-02 0.953D-02 0.650D-01
 Coeff:      0.498D-01-0.160D+00-0.104D+00 0.156D+00 0.988D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.03D-07 MaxDP=2.07D-05 DE=-4.44D-08 OVMax= 8.24D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.36D-08    CP:  9.95D-01  1.07D+00  8.98D-01  1.13D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.30D+00
 E= -2901.20009486730     Delta-E=       -0.000000002095 Rises=F Damp=F
 DIIS: error= 1.54D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20009486730     IErMin=12 ErrMin= 1.54D-06
 ErrMax= 1.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 8.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-03 0.188D-02-0.997D-03-0.153D-01-0.174D-01 0.513D-02
 Coeff-Com:  0.105D+00 0.104D+00-0.235D+00-0.108D+00 0.394D+00 0.766D+00
 Coeff:     -0.102D-03 0.188D-02-0.997D-03-0.153D-01-0.174D-01 0.513D-02
 Coeff:      0.105D+00 0.104D+00-0.235D+00-0.108D+00 0.394D+00 0.766D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.43D-08 MaxDP=5.95D-06 DE=-2.10D-09 OVMax= 1.62D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.29D-08    CP:  9.95D-01  1.07D+00  8.98D-01  1.13D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.37D+00  1.22D+00
 E= -2901.20009486774     Delta-E=       -0.000000000435 Rises=F Damp=F
 DIIS: error= 1.41D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20009486774     IErMin=13 ErrMin= 1.41D-06
 ErrMax= 1.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 4.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.793D-04 0.100D-02 0.112D-04-0.410D-02-0.776D-02-0.148D-01
 Coeff-Com:  0.169D-01 0.720D-01-0.403D-01-0.727D-01-0.144D+00 0.212D+00
 Coeff-Com:  0.982D+00
 Coeff:     -0.793D-04 0.100D-02 0.112D-04-0.410D-02-0.776D-02-0.148D-01
 Coeff:      0.169D-01 0.720D-01-0.403D-01-0.727D-01-0.144D+00 0.212D+00
 Coeff:      0.982D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.08D-08 MaxDP=4.77D-06 DE=-4.35D-10 OVMax= 1.28D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.39D-08    CP:  9.95D-01  1.07D+00  8.98D-01  1.13D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.39D+00  1.40D+00  1.68D+00
 E= -2901.20009486824     Delta-E=       -0.000000000501 Rises=F Damp=F
 DIIS: error= 1.27D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20009486824     IErMin=14 ErrMin= 1.27D-06
 ErrMax= 1.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 2.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.621D-04-0.125D-02 0.734D-03 0.110D-01 0.114D-01-0.560D-02
 Coeff-Com: -0.793D-01-0.678D-01 0.178D+00 0.688D-01-0.348D+00-0.563D+00
 Coeff-Com:  0.236D+00 0.156D+01
 Coeff:      0.621D-04-0.125D-02 0.734D-03 0.110D-01 0.114D-01-0.560D-02
 Coeff:     -0.793D-01-0.678D-01 0.178D+00 0.688D-01-0.348D+00-0.563D+00
 Coeff:      0.236D+00 0.156D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.51D-08 MaxDP=9.22D-06 DE=-5.01D-10 OVMax= 2.53D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.52D-08    CP:  9.95D-01  1.07D+00  8.98D-01  1.13D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.42D+00  1.64D+00  2.91D+00  2.43D+00
 E= -2901.20009486889     Delta-E=       -0.000000000646 Rises=F Damp=F
 DIIS: error= 9.97D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20009486889     IErMin=15 ErrMin= 9.97D-07
 ErrMax= 9.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-03-0.170D-02 0.160D-03 0.884D-02 0.131D-01 0.205D-01
 Coeff-Com: -0.487D-01-0.120D+00 0.113D+00 0.121D+00 0.685D-01-0.480D+00
 Coeff-Com: -0.122D+01 0.633D+00 0.189D+01
 Coeff:      0.123D-03-0.170D-02 0.160D-03 0.884D-02 0.131D-01 0.205D-01
 Coeff:     -0.487D-01-0.120D+00 0.113D+00 0.121D+00 0.685D-01-0.480D+00
 Coeff:     -0.122D+01 0.633D+00 0.189D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.70D-05 DE=-6.46D-10 OVMax= 4.60D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.38D-08    CP:  9.95D-01  1.07D+00  8.99D-01  1.13D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.48D+00  2.07D+00  3.00D+00  3.00D+00  2.96D+00
 E= -2901.20009486974     Delta-E=       -0.000000000849 Rises=F Damp=F
 DIIS: error= 5.00D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20009486974     IErMin=16 ErrMin= 5.00D-07
 ErrMax= 5.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 1.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.857D-05 0.120D-03-0.384D-03-0.317D-02-0.204D-02 0.126D-01
 Coeff-Com:  0.278D-01-0.651D-02-0.620D-01 0.573D-02 0.230D+00 0.152D+00
 Coeff-Com: -0.592D+00-0.668D+00 0.672D+00 0.123D+01
 Coeff:      0.857D-05 0.120D-03-0.384D-03-0.317D-02-0.204D-02 0.126D-01
 Coeff:      0.278D-01-0.651D-02-0.620D-01 0.573D-02 0.230D+00 0.152D+00
 Coeff:     -0.592D+00-0.668D+00 0.672D+00 0.123D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.19D-08 MaxDP=1.19D-05 DE=-8.49D-10 OVMax= 3.10D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.62D-08    CP:  9.95D-01  1.07D+00  8.99D-01  1.13D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.52D+00  2.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.79D+00
 E= -2901.20009486990     Delta-E=       -0.000000000165 Rises=F Damp=F
 DIIS: error= 1.67D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20009486990     IErMin=17 ErrMin= 1.67D-07
 ErrMax= 1.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-12 BMatP= 3.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.222D-04 0.419D-03-0.219D-03-0.333D-02-0.377D-02 0.156D-02
 Coeff-Com:  0.225D-01 0.227D-01-0.514D-01-0.234D-01 0.871D-01 0.166D+00
 Coeff-Com: -0.212D-02-0.416D+00-0.113D+00 0.532D+00 0.781D+00
 Coeff:     -0.222D-04 0.419D-03-0.219D-03-0.333D-02-0.377D-02 0.156D-02
 Coeff:      0.225D-01 0.227D-01-0.514D-01-0.234D-01 0.871D-01 0.166D+00
 Coeff:     -0.212D-02-0.416D+00-0.113D+00 0.532D+00 0.781D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.04D-08 MaxDP=2.91D-06 DE=-1.65D-10 OVMax= 6.48D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.50D-09    CP:  9.95D-01  1.07D+00  8.99D-01  1.13D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.53D+00  2.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  1.24D+00
 E= -2901.20009486994     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.20009486994     IErMin=18 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-12 BMatP= 9.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.670D-06-0.589D-04 0.693D-04 0.842D-03 0.593D-03-0.219D-02
 Coeff-Com: -0.710D-02-0.480D-03 0.156D-01 0.368D-03-0.490D-01-0.398D-01
 Coeff-Com:  0.107D+00 0.158D+00-0.119D+00-0.267D+00-0.592D-01 0.126D+01
 Coeff:      0.670D-06-0.589D-04 0.693D-04 0.842D-03 0.593D-03-0.219D-02
 Coeff:     -0.710D-02-0.480D-03 0.156D-01 0.368D-03-0.490D-01-0.398D-01
 Coeff:      0.107D+00 0.158D+00-0.119D+00-0.267D+00-0.592D-01 0.126D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.75D-09 MaxDP=9.32D-07 DE=-3.91D-11 OVMax= 1.75D-06

 Error on total polarization charges =  0.01185
 SCF Done:  E(UBHandHLYP) =  -2901.20009487     A.U. after   18 cycles
            NFock= 18  Conv=0.78D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896915491553D+03 PE=-1.071941231978D+04 EE= 2.989076804373D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Fri Mar  5 00:31:54 2021, MaxMem=   805306368 cpu:      4979.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 Leave Link  701 at Fri Mar  5 00:32:02 2021, MaxMem=   805306368 cpu:        33.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Mar  5 00:32:02 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Mar  5 00:34:19 2021, MaxMem=   805306368 cpu:       547.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.00706665D+00-6.08222407D+00 2.52501294D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000146553    0.000191249   -0.000099637
      2        6           0.000058883   -0.000138189    0.000228772
      3        1          -0.000068201    0.000069966    0.000102777
      4        1           0.000102119   -0.000086026   -0.000186543
      5        1           0.000011926    0.000136280   -0.000034354
      6        1          -0.000060087   -0.000072912    0.000471911
      7        6           0.000039453    0.000005066   -0.000098117
      8        6          -0.000095735    0.000259688    0.000392820
      9        1          -0.000034882   -0.000007425    0.000028016
     10        1          -0.000037494   -0.000031640   -0.000031485
     11        1          -0.000037239    0.000024957   -0.000024527
     12        6          -0.000232237   -0.000494884   -0.000550230
     13        7           0.000098138   -0.000176168    0.000092066
     14        1          -0.000063578    0.000032341    0.000048487
     15        8           0.000116111    0.000235970    0.000060131
     16        1           0.000110037   -0.000007815    0.000034626
     17        8           0.000126495    0.000094481    0.000342094
     18       29           0.000024985    0.000228256   -0.000252764
     19       17           0.000026656    0.000119662    0.000039782
     20        8           0.000034755   -0.000031166   -0.000143578
     21        8          -0.000143172    0.000067675   -0.000062737
     22        1           0.000133581   -0.000220150    0.000046146
     23        1          -0.000002119   -0.000014517   -0.000032732
     24        1          -0.000109771   -0.000012877    0.000025747
     25        1           0.000069998   -0.000108212    0.000186320
     26        1           0.000061803   -0.000279430   -0.000074942
     27        1          -0.000102292    0.000294443   -0.000064685
     28        7          -0.000200875   -0.000074634    0.000051432
     29        6          -0.000869959    0.000281295    0.000106370
     30        8           0.000328528   -0.000110583   -0.000205313
     31        8           0.000469074    0.000302297    0.000264962
     32        1          -0.000118939   -0.000224970   -0.000020413
     33        1           0.000380109   -0.000052818   -0.000268937
     34        1          -0.000131348   -0.000217843   -0.000368205
     35        1          -0.000031279    0.000018631   -0.000003261
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000869959 RMS     0.000196095
 Leave Link  716 at Fri Mar  5 00:34:19 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000736828 RMS     0.000201428
 Search for a local minimum.
 Step number  35 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20143D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     26   29   30   31   32
                                                     33   34   35
 DE=  2.89D-05 DEPred=-1.48D-05 R=-1.95D+00
 Trust test=-1.95D+00 RLast= 7.90D-02 DXMaxT set to 5.00D-02
 ITU= -1  1 -1  1 -1  0  0 -1 -1  0 -1  0 -1  0  0 -1  0  0  0  0
 ITU=  0  0  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00072   0.00327   0.00357   0.00463   0.00471
     Eigenvalues ---    0.00550   0.00648   0.00725   0.00960   0.01224
     Eigenvalues ---    0.01424   0.01685   0.01864   0.02206   0.02588
     Eigenvalues ---    0.02651   0.02805   0.03038   0.03558   0.03841
     Eigenvalues ---    0.04096   0.04355   0.04748   0.04889   0.05007
     Eigenvalues ---    0.05439   0.05475   0.05560   0.05605   0.05782
     Eigenvalues ---    0.05858   0.06075   0.06385   0.06625   0.07750
     Eigenvalues ---    0.08597   0.09585   0.09972   0.11275   0.11723
     Eigenvalues ---    0.12125   0.12684   0.13019   0.13335   0.13774
     Eigenvalues ---    0.14564   0.15600   0.15679   0.15972   0.15980
     Eigenvalues ---    0.16004   0.16042   0.16055   0.16255   0.16430
     Eigenvalues ---    0.16623   0.16765   0.17503   0.17836   0.18153
     Eigenvalues ---    0.18643   0.19115   0.20375   0.24065   0.24707
     Eigenvalues ---    0.25031   0.26497   0.28609   0.29749   0.30371
     Eigenvalues ---    0.31483   0.34664   0.34836   0.35208   0.35402
     Eigenvalues ---    0.35428   0.35546   0.35588   0.35615   0.35780
     Eigenvalues ---    0.36163   0.40754   0.44782   0.45479   0.45811
     Eigenvalues ---    0.46171   0.46980   0.54591   0.56236   0.56315
     Eigenvalues ---    0.56384   0.56540   0.57655   0.64796   0.68822
     Eigenvalues ---    0.86474   1.02562   1.04207   1.51196
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-1.32552742D-05.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.57D-04 SmlDif=  1.00D-05
 RMS Error=  0.4747205388D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.44749    0.80012    0.00117   -0.23580   -0.01298
 Iteration  1 RMS(Cart)=  0.01331361 RMS(Int)=  0.00003721
 Iteration  2 RMS(Cart)=  0.00006130 RMS(Int)=  0.00000644
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000644
 ITry= 1 IFail=0 DXMaxC= 4.20D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87220   0.00025   0.00018   0.00056   0.00074   2.87294
    R2        2.04683   0.00011   0.00042   0.00002   0.00044   2.04727
    R3        2.04593   0.00017   0.00040  -0.00003   0.00036   2.04629
    R4        2.04794   0.00014   0.00026   0.00011   0.00037   2.04831
    R5        2.05038   0.00003   0.00010  -0.00027  -0.00017   2.05021
    R6        2.81614  -0.00062  -0.00154   0.00002  -0.00152   2.81463
    R7        2.86260  -0.00024  -0.00116   0.00055  -0.00061   2.86199
    R8        2.87796  -0.00001  -0.00010   0.00010   0.00000   2.87796
    R9        2.05029  -0.00005   0.00002  -0.00001   0.00000   2.05029
   R10        2.05011  -0.00004  -0.00004   0.00000  -0.00004   2.05007
   R11        2.04708   0.00004   0.00008  -0.00001   0.00007   2.04715
   R12        2.86985   0.00026   0.00111   0.00033   0.00145   2.87129
   R13        2.77878   0.00001  -0.00021   0.00032   0.00011   2.77888
   R14        2.05361   0.00006   0.00014  -0.00002   0.00012   2.05373
   R15        2.47914   0.00025  -0.00021  -0.00001  -0.00022   2.47892
   R16        2.27297  -0.00018  -0.00003   0.00003   0.00000   2.27297
   R17        3.85384  -0.00025  -0.00225   0.00076  -0.00149   3.85235
   R18        1.91027   0.00003   0.00007   0.00000   0.00007   1.91034
   R19        1.90609   0.00007   0.00006   0.00008   0.00014   1.90623
   R20        1.80667   0.00002  -0.00004  -0.00003  -0.00007   1.80660
   R21        4.27277  -0.00011   0.00045   0.00002   0.00047   4.27324
   R22        3.93168  -0.00032  -0.00093  -0.00068  -0.00160   3.93008
   R23        3.94164  -0.00020  -0.00211  -0.00068  -0.00279   3.93885
   R24        1.80695   0.00021   0.00007   0.00016   0.00023   1.80717
   R25        1.80598   0.00021   0.00044   0.00002   0.00046   1.80644
   R26        1.80547   0.00020   0.00016   0.00011   0.00027   1.80574
   R27        1.81340  -0.00014   0.00015  -0.00018  -0.00003   1.81337
   R28        3.81574   0.00004   0.00000   0.00642   0.00642   3.82216
   R29        1.91850  -0.00046  -0.00077  -0.00021  -0.00098   1.91752
   R30        1.92006  -0.00033  -0.00114   0.00014  -0.00099   1.91907
   R31        1.91878  -0.00003   0.00019  -0.00021  -0.00002   1.91876
   R32        2.26185   0.00013   0.00021   0.00007   0.00027   2.26213
   R33        2.48512  -0.00012  -0.00021   0.00003  -0.00018   2.48494
   R34        1.80993   0.00014  -0.00002   0.00011   0.00010   1.81003
    A1        1.91254   0.00003   0.00007   0.00034   0.00041   1.91295
    A2        1.92738  -0.00014  -0.00177   0.00062  -0.00115   1.92623
    A3        1.94512   0.00009   0.00003  -0.00024  -0.00021   1.94491
    A4        1.87342   0.00010   0.00083   0.00024   0.00106   1.87448
    A5        1.90851  -0.00007  -0.00029  -0.00003  -0.00031   1.90819
    A6        1.89534  -0.00001   0.00118  -0.00092   0.00026   1.89560
    A7        1.92728   0.00017   0.00158  -0.00014   0.00144   1.92872
    A8        1.92763   0.00027   0.00083  -0.00003   0.00080   1.92842
    A9        1.99057  -0.00038  -0.00162  -0.00132  -0.00294   1.98763
   A10        1.85944  -0.00027  -0.00163  -0.00050  -0.00212   1.85731
   A11        1.88757   0.00025   0.00156   0.00029   0.00186   1.88943
   A12        1.86568  -0.00004  -0.00080   0.00179   0.00099   1.86668
   A13        1.94421  -0.00002  -0.00027   0.00003  -0.00024   1.94397
   A14        1.95476  -0.00003   0.00011   0.00015   0.00026   1.95502
   A15        1.90465   0.00000  -0.00001   0.00004   0.00003   1.90468
   A16        1.89640   0.00002   0.00018   0.00006   0.00024   1.89664
   A17        1.89743   0.00000  -0.00003  -0.00008  -0.00011   1.89732
   A18        1.86391   0.00002   0.00003  -0.00023  -0.00019   1.86372
   A19        1.99077  -0.00003   0.00025  -0.00006   0.00019   1.99096
   A20        1.96607  -0.00023  -0.00039  -0.00040  -0.00078   1.96528
   A21        1.90887   0.00007   0.00075   0.00043   0.00118   1.91005
   A22        1.88190   0.00021  -0.00010  -0.00051  -0.00062   1.88129
   A23        1.83534  -0.00005  -0.00024   0.00008  -0.00017   1.83518
   A24        1.87297   0.00004  -0.00029   0.00053   0.00024   1.87320
   A25        2.06527  -0.00024   0.00057  -0.00022   0.00035   2.06563
   A26        2.13011   0.00021   0.00047   0.00014   0.00060   2.13071
   A27        2.08737   0.00003  -0.00104   0.00008  -0.00096   2.08641
   A28        1.99522   0.00039  -0.00030   0.00044   0.00014   1.99535
   A29        1.91474   0.00000   0.00041  -0.00084  -0.00043   1.91431
   A30        1.90650  -0.00015   0.00054   0.00051   0.00105   1.90755
   A31        1.82714  -0.00014  -0.00028   0.00018  -0.00010   1.82703
   A32        1.96331  -0.00016  -0.00047  -0.00023  -0.00070   1.96261
   A33        1.84948   0.00005   0.00013  -0.00016  -0.00004   1.84944
   A34        1.97470   0.00021  -0.00009   0.00070   0.00062   1.97532
   A35        1.54968  -0.00023   0.00007   0.00108   0.00115   1.55084
   A36        1.51474   0.00054   0.00005   0.00194   0.00199   1.51673
   A37        1.58862  -0.00007   0.00020  -0.00197  -0.00178   1.58685
   A38        1.63739  -0.00025   0.00018  -0.00183  -0.00165   1.63573
   A39        1.94458  -0.00024  -0.00010  -0.00188  -0.00199   1.94259
   A40        2.09465  -0.00010  -0.00285  -0.00100  -0.00386   2.09079
   A41        1.86125   0.00026   0.00102  -0.00003   0.00098   1.86223
   A42        1.99443  -0.00014   0.00045  -0.00030   0.00015   1.99458
   A43        1.98536  -0.00074  -0.00259  -0.00075  -0.00335   1.98201
   A44        1.86319   0.00056   0.00066  -0.00016   0.00048   1.86367
   A45        2.58634  -0.00069   0.00084   0.00075   0.00159   2.58793
   A46        1.93266  -0.00005  -0.00046  -0.00086  -0.00132   1.93134
   A47        1.95238  -0.00038  -0.00111   0.00045  -0.00066   1.95172
   A48        1.94943   0.00009   0.00005  -0.00002   0.00003   1.94946
   A49        1.87971   0.00020   0.00036   0.00041   0.00077   1.88048
   A50        1.88129   0.00001   0.00081  -0.00067   0.00015   1.88143
   A51        1.86479   0.00015   0.00044   0.00071   0.00116   1.86594
   A52        2.12738   0.00016   0.00051   0.00015   0.00065   2.12803
   A53        2.05178   0.00053   0.00124   0.00006   0.00130   2.05308
   A54        2.10400  -0.00069  -0.00176  -0.00019  -0.00195   2.10205
   A55        1.98680  -0.00016   0.00425  -0.00240   0.00190   1.98871
   A56        2.26081   0.00007  -0.00052  -0.00057  -0.00104   2.25977
   A57        2.01259   0.00011  -0.00125   0.00063  -0.00058   2.01201
   A58        3.15213   0.00029   0.00022   0.00011   0.00033   3.15246
   A59        3.22601  -0.00032   0.00037  -0.00380  -0.00343   3.22258
   A60        3.06500   0.00016   0.00016   0.00515   0.00531   3.07031
   A61        3.05040  -0.00010  -0.00662   0.00337  -0.00324   3.04716
    D1        1.03733  -0.00006   0.00067   0.00501   0.00568   1.04301
    D2       -1.01484   0.00001   0.00119   0.00573   0.00692  -1.00791
    D3       -3.11622   0.00012   0.00275   0.00435   0.00709  -3.10912
    D4       -1.02282  -0.00011   0.00068   0.00414   0.00483  -1.01800
    D5       -3.07499  -0.00005   0.00121   0.00486   0.00607  -3.06892
    D6        1.10682   0.00007   0.00276   0.00348   0.00624   1.11306
    D7       -3.13106  -0.00007   0.00037   0.00505   0.00542  -3.12564
    D8        1.09996   0.00000   0.00089   0.00577   0.00666   1.10662
    D9       -1.00142   0.00011   0.00245   0.00438   0.00683  -0.99459
   D10        1.09469   0.00015   0.00408  -0.00273   0.00135   1.09605
   D11       -1.00219   0.00019   0.00468  -0.00296   0.00172  -1.00048
   D12       -3.09158   0.00020   0.00483  -0.00417   0.00066  -3.09092
   D13       -0.99879  -0.00004   0.00270  -0.00224   0.00045  -0.99834
   D14       -3.09568   0.00000   0.00330  -0.00248   0.00082  -3.09486
   D15        1.09812   0.00001   0.00345  -0.00369  -0.00024   1.09788
   D16       -3.01385  -0.00017   0.00206  -0.00319  -0.00113  -3.01498
   D17        1.17245  -0.00014   0.00266  -0.00343  -0.00077   1.17168
   D18       -0.91694  -0.00013   0.00281  -0.00463  -0.00182  -0.91877
   D19        2.07942  -0.00005   0.00137   0.00139   0.00276   2.08218
   D20       -1.07007   0.00007  -0.00034   0.00380   0.00345  -1.06662
   D21       -2.05243   0.00010   0.00346   0.00053   0.00399  -2.04844
   D22        1.08127   0.00021   0.00175   0.00294   0.00469   1.08596
   D23       -0.05628  -0.00012   0.00193   0.00099   0.00292  -0.05336
   D24        3.07741   0.00000   0.00022   0.00339   0.00362   3.08103
   D25        1.01451   0.00004   0.00024  -0.00021   0.00003   1.01454
   D26       -1.13813  -0.00003   0.00049   0.00085   0.00135  -1.13678
   D27        3.06390   0.00001   0.00060   0.00015   0.00075   3.06465
   D28       -1.11350   0.00005   0.00013  -0.00042  -0.00029  -1.11380
   D29        3.01704  -0.00003   0.00038   0.00064   0.00102   3.01806
   D30        0.93588   0.00002   0.00049  -0.00006   0.00043   0.93631
   D31        3.10964   0.00004   0.00003  -0.00026  -0.00024   3.10940
   D32        0.95700  -0.00004   0.00028   0.00080   0.00108   0.95808
   D33       -1.12416   0.00000   0.00039   0.00010   0.00048  -1.12367
   D34        0.76226   0.00007  -0.00566  -0.00232  -0.00798   0.75428
   D35       -2.41079  -0.00009  -0.00591  -0.00236  -0.00827  -2.41906
   D36        2.95986  -0.00008  -0.00606  -0.00329  -0.00935   2.95050
   D37       -0.21320  -0.00025  -0.00631  -0.00333  -0.00964  -0.22284
   D38       -1.32901   0.00003  -0.00656  -0.00288  -0.00943  -1.33845
   D39        1.78111  -0.00014  -0.00681  -0.00292  -0.00972   1.77139
   D40        2.76867   0.00001  -0.00281  -0.00038  -0.00318   2.76548
   D41        0.72281  -0.00006  -0.00254  -0.00030  -0.00284   0.71997
   D42       -1.29742  -0.00004  -0.00323   0.00008  -0.00315  -1.30056
   D43        0.55657   0.00005  -0.00278   0.00037  -0.00240   0.55417
   D44       -1.48929  -0.00002  -0.00251   0.00045  -0.00206  -1.49135
   D45        2.77367   0.00000  -0.00320   0.00083  -0.00237   2.77130
   D46       -1.41260  -0.00001  -0.00231   0.00027  -0.00203  -1.41464
   D47        2.82473  -0.00008  -0.00204   0.00035  -0.00169   2.82303
   D48        0.80450  -0.00006  -0.00273   0.00073  -0.00200   0.80250
   D49       -0.03882  -0.00006   0.00039  -0.00056  -0.00016  -0.03898
   D50        3.13344   0.00010   0.00061  -0.00052   0.00009   3.13353
   D51        1.10210  -0.00012   0.00231  -0.00305  -0.00074   1.10136
   D52       -2.13689  -0.00019  -0.00431   0.00099  -0.00332  -2.14021
   D53       -3.08557   0.00001   0.00246  -0.00372  -0.00126  -3.08683
   D54       -0.04137  -0.00006  -0.00416   0.00032  -0.00384  -0.04521
   D55       -1.08540  -0.00009   0.00222  -0.00392  -0.00170  -1.08710
   D56        1.95880  -0.00016  -0.00440   0.00013  -0.00428   1.95452
   D57       -2.92385  -0.00012   0.00248  -0.00868  -0.00620  -2.93005
   D58        1.16753  -0.00018   0.00365  -0.00588  -0.00223   1.16530
   D59        0.14063   0.00001   0.00260  -0.00356  -0.00097   0.13966
   D60       -2.05117  -0.00004   0.00377  -0.00076   0.00300  -2.04817
   D61       -0.53785   0.00011   0.00516  -0.00515   0.00001  -0.53785
   D62        1.62223  -0.00003   0.00288  -0.00685  -0.00396   1.61828
   D63       -2.72170   0.00016   0.00835  -0.00253   0.00582  -2.71588
   D64       -0.56161   0.00002   0.00607  -0.00423   0.00185  -0.55976
   D65        2.39615   0.00021   0.00256   0.00313   0.00569   2.40185
   D66       -1.74116   0.00025   0.00169   0.00205   0.00373  -1.73743
   D67       -0.66885   0.00005   0.00240  -0.00202   0.00038  -0.66847
   D68        1.47703   0.00009   0.00153  -0.00311  -0.00158   1.47544
   D69        0.17702   0.00057  -0.00098   0.00664   0.00566   0.18269
   D70        2.39319   0.00030  -0.00172   0.00559   0.00387   2.39706
   D71       -0.09656   0.00033   0.00480  -0.00406   0.00073  -0.09582
   D72       -2.99555   0.00016  -0.00873   0.00800  -0.00072  -2.99627
   D73       -2.96467  -0.00027  -0.00729   0.00270  -0.00458  -2.96925
   D74       -0.02949  -0.00013   0.00420  -0.00767  -0.00347  -0.03296
   D75        0.16914  -0.00016  -0.00896   0.00507  -0.00388   0.16526
   D76        3.10432  -0.00001   0.00252  -0.00529  -0.00277   3.10154
         Item               Value     Threshold  Converged?
 Maximum Force            0.000737     0.000450     NO 
 RMS     Force            0.000201     0.000300     YES
 Maximum Displacement     0.042013     0.001800     NO 
 RMS     Displacement     0.013305     0.001200     NO 
 Predicted change in Energy=-1.881661D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Mar  5 00:34:19 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.877809    1.494925   -0.468075
      2          6           0       -4.110330    0.353895    0.180248
      3          1           0       -5.857723    1.578324   -0.013651
      4          1           0       -5.025577    1.298418   -1.522642
      5          1           0       -4.351815    2.436718   -0.362090
      6          1           0       -4.641789   -0.583140    0.051511
      7          6           0        3.115523    2.873741   -0.479985
      8          6           0        2.515609    1.671131    0.236403
      9          1           0        3.256977    2.674401   -1.537062
     10          1           0        4.067613    3.168827   -0.051792
     11          1           0        2.448270    3.720338   -0.372280
     12          6           0        3.343791    0.402744    0.118266
     13          7           0        1.152879    1.362230   -0.221834
     14          1           0        2.460065    1.875781    1.302300
     15          8           0        4.644333    0.492062    0.264533
     16          1           0        4.946700    1.388328    0.403257
     17          8           0        2.840823   -0.673260   -0.071409
     18         29           0        0.558945   -0.553799    0.141300
     19         17           0        0.057336   -2.721016    0.547553
     20          8           0        0.731602   -0.176910    2.179271
     21          8           0        0.233781   -0.722057   -1.910646
     22          1           0        0.531864   -1.547167   -2.289367
     23          1           0        1.101092    1.460445   -1.226626
     24          1           0        0.511629    2.042620    0.156869
     25          1           0       -0.686120   -0.617686   -2.163063
     26          1           0        0.686418   -0.985899    2.687241
     27          1           0        0.139002    0.444571    2.599245
     28          7           0       -3.992676    0.572772    1.648809
     29          6           0       -2.704099    0.179077   -0.354233
     30          8           0       -1.741860    0.279607    0.350718
     31          8           0       -2.567536   -0.098590   -1.632284
     32          1           0       -3.386431   -0.195759   -2.119521
     33          1           0       -4.909103    0.578606    2.084421
     34          1           0       -3.542157    1.457134    1.863831
     35          1           0       -3.442110   -0.155071    2.093875
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520294   0.000000
     3  H    1.083369   2.142477   0.000000
     4  H    1.082850   2.151659   1.745815   0.000000
     5  H    1.083918   2.165779   1.768053   1.759706   0.000000
     6  H    2.155000   1.084922   2.480860   2.483045   3.061812
     7  C    8.111389   7.681047   9.078256   8.357409   7.481044
     8  C    7.428996   6.755837   8.377580   7.752590   6.935837
     9  H    8.289068   7.912719   9.305908   8.396085   7.702647
    10  H    9.110204   8.651961  10.052037   9.399358   8.456892
    11  H    7.657224   7.392798   8.585241   7.940240   6.920183
    12  C    8.314527   7.454539   9.277244   8.575613   7.974343
    13  N    6.037172   5.373991   7.017021   6.314229   5.610334
    14  H    7.558021   6.837048   8.426495   8.021751   7.034668
    15  O    9.602793   8.756159  10.561749   9.866679   9.225238
    16  H    9.863649   9.118639  10.814133  10.156943   9.388677
    17  O    8.027182   7.031138   8.985415   8.238558   7.841588
    18  Cu   5.841824   4.756843   6.763401   6.114434   5.771669
    19  Cl   6.569727   5.192247   7.333976   6.802761   6.846187
    20  O    6.424092   5.265183   7.163027   7.001847   6.255453
    21  O    5.755377   4.939717   6.782091   5.647451   5.779582
    22  H    6.468075   5.591333   7.468227   6.290499   6.590604
    23  H    6.026927   5.510233   7.064724   6.135956   5.606668
    24  H    5.453125   4.920858   6.388529   5.833974   4.906905
    25  H    4.990627   4.261489   6.015639   4.786698   5.100020
    26  H    6.860840   5.575738   7.529665   7.454402   6.811499
    27  H    5.973280   4.890459   6.638775   6.662723   5.736339
    28  N    2.472857   1.489437   2.693197   3.413436   2.765320
    29  C    2.543507   1.514502   3.466877   2.829728   2.794990
    30  O    3.461444   2.375759   4.331254   3.915387   3.460215
    31  O    3.038426   2.422855   4.032040   2.829420   3.350348
    32  H    2.794619   2.472871   3.699912   2.296874   3.309149
    33  H    2.712167   2.077115   2.510223   3.680027   3.122270
    34  H    2.687597   2.091508   2.983533   3.700530   2.563173
    35  H    3.368576   2.089864   3.644381   4.207041   3.684657
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.509313   0.000000
     8  C    7.506282   1.522951   0.000000
     9  H    8.690549   1.084968   2.168261   0.000000
    10  H    9.483755   1.084850   2.175974   1.762842   0.000000
    11  H    8.304725   1.083307   2.138757   1.762018   1.740445
    12  C    8.046484   2.552614   1.519423   2.812129   2.864272
    13  N    6.118607   2.490638   1.470522   2.806928   3.433421
    14  H    7.618864   2.145248   1.086785   3.055297   2.467740
    15  O    9.350588   2.926425   2.433610   3.151682   2.756400
    16  H    9.795383   2.517892   2.453165   2.876454   2.037166
    17  O    7.484164   3.581007   2.386772   3.678064   4.033241
    18  Cu   5.201592   4.320893   2.964438   4.529630   5.119177
    19  Cl   5.186361   6.458301   5.042904   6.610132   7.150650
    20  O    5.793592   4.696934   3.220663   5.321524   5.224994
    21  O    5.257427   4.825038   3.942577   4.562369   5.769973
    22  H    5.759839   5.430799   4.546669   5.080732   6.304670
    23  H    6.228206   2.571539   2.045899   2.493572   3.619261
    24  H    5.784759   2.806530   2.039673   3.287169   3.735893
    25  H    4.533524   5.429116   4.609468   5.174720   6.433749
    26  H    5.958110   5.552359   4.051217   6.152260   6.016355
    27  H    5.513900   4.923637   3.568716   5.639410   5.466585
    28  N    2.075774   7.768702   6.749746   8.192930   8.637118
    29  C    2.121378   6.414439   5.460809   6.569639   7.408519
    30  O    3.040303   5.569001   4.480564   5.855521   6.500737
    31  O    2.715231   6.516111   5.697568   6.451628   7.563013
    32  H    2.537591   7.374640   6.623424   7.260299   8.435562
    33  H    2.356657   8.731463   7.728851   9.175639   9.584053
    34  H    2.942177   7.198955   6.276213   7.699093   8.031694
    35  H    2.407015   7.668181   6.502279   8.128184   8.488116
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471171   0.000000
    13  N    2.694689   2.415859   0.000000
    14  H    2.491335   2.086323   2.072548   0.000000
    15  O    3.956007   1.311786   3.630977   2.786156   0.000000
    16  H    3.504552   1.903133   3.845062   2.688725   0.956014
    17  O    4.421349   1.202804   2.648584   2.920558   2.173357
    18  Cu   4.701230   2.944634   2.038575   3.296215   4.218934
    19  Cl   6.932078   4.554443   4.297100   5.241497   5.607541
    20  O    4.964464   3.377465   2.883007   2.823155   4.407177
    21  O    5.196672   3.879926   2.835679   4.693413   5.065418
    22  H    5.924056   4.183991   3.622836   5.323026   5.252929
    23  H    2.766209   2.820844   1.010908   2.900824   3.964325
    24  H    2.616355   3.272892   1.008736   2.266330   4.415321
    25  H    5.643559   4.741932   3.327214   5.303263   5.961417
    26  H    5.883321   3.948366   3.767495   3.640481   4.870213
    27  H    4.989322   4.053107   3.135049   3.019563   5.074559
    28  N    7.448340   7.496347   5.531663   6.592100   8.747609
    29  C    6.252021   6.070442   4.036541   5.682561   7.381076
    30  O    5.469785   5.092449   3.143152   4.594503   6.390307
    31  O    6.428852   6.185431   4.238497   6.147089   7.480498
    32  H    7.241022   7.117709   5.160802   7.083901   8.405354
    33  H    8.368799   8.485691   6.533032   7.523231   9.725616
    34  H    6.782883   7.181575   5.138324   6.042951   8.396889
    35  H    7.469758   7.089614   5.364572   6.291790   8.315998
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.984991   0.000000
    18  Cu   4.805504   2.294882   0.000000
    19  Cl   6.388538   3.510587   2.261301   0.000000
    20  O    4.834382   3.124217   2.079707   3.096710   0.000000
    21  O    5.658576   3.190900   2.084352   3.173281   4.156011
    22  H    5.946270   3.318786   2.625958   3.106640   4.678271
    23  H    4.177370   2.985613   2.494458   4.660660   3.797049
    24  H    4.489840   3.585144   2.596896   4.801171   3.010782
    25  H    6.506824   4.100906   2.619992   3.510578   4.589126
    26  H    5.385494   3.514165   2.585494   2.825711   0.956316
    27  H    5.369079   3.960022   2.685998   3.773202   0.955925
    28  N    9.062504   7.156009   4.925343   5.335204   4.812714
    29  C    7.782725   5.617173   3.380846   4.104788   4.283622
    30  O    6.780034   4.699695   2.456039   3.504224   3.109666
    31  O    7.925787   5.658350   3.623217   4.303343   5.041666
    32  H    8.849566   6.572782   4.561304   5.034852   5.952996
    33  H   10.030893   8.141014   5.912496   6.157514   5.691867
    34  H    8.613867   7.001869   4.881599   5.669733   4.586352
    35  H    8.695539   6.665749   4.469896   4.606659   4.174642
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955558   0.000000
    23  H    2.446104   3.240242   0.000000
    24  H    3.463416   4.344082   1.612592   0.000000
    25  H    0.959596   1.537327   2.896492   3.727454   0.000000
    26  H    4.627641   5.010542   4.634103   3.950350   5.054195
    27  H    4.659304   5.293381   4.073684   2.942416   4.948614
    28  N    5.675318   6.361984   5.916297   4.967405   5.184676
    29  C    3.444648   4.146821   4.108826   3.751657   2.824701
    30  O    3.165478   3.934079   3.459013   2.867753   2.870334
    31  O    2.883327   3.483736   4.006742   4.155371   2.022600
    32  H    3.664225   4.148275   4.866019   5.038568   2.733422
    33  H    6.640898   7.297469   6.918317   5.936592   6.107848
    34  H    5.766563   6.547711   5.577697   4.437308   5.355156
    35  H    5.465329   6.078092   5.854596   4.920761   5.092250
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534162   0.000000
    28  N    5.040012   4.241524   0.000000
    29  C    4.701420   4.108131   2.414043   0.000000
    30  O    3.599636   2.936107   2.614796   1.197066   0.000000
    31  O    5.480314   5.052347   3.639687   1.314976   2.181072
    32  H    6.349597   5.924985   3.893390   1.929331   3.005440
    33  H    5.841312   5.076058   1.014706   3.311902   3.623058
    34  H    4.952501   3.888065   1.015528   2.693618   2.630047
    35  H    4.252893   3.665969   1.015363   2.578672   2.473538
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957826   0.000000
    33  H    4.444707   4.537764   0.000000
    34  H    3.948795   4.315484   1.639820   0.000000
    35  H    3.827836   4.213960   1.640256   1.631604   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.33D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.820633   -1.679828   -0.268910
      2          6           0        4.087628   -0.427773    0.185354
      3          1           0        5.794988   -1.721922    0.202840
      4          1           0        4.980071   -1.655553   -1.339683
      5          1           0        4.263582   -2.576374   -0.022376
      6          1           0        4.650099    0.460342   -0.082854
      7          6           0       -3.213365   -2.790866   -0.145964
      8          6           0       -2.578055   -1.510469    0.379718
      9          1           0       -3.342885   -2.755070   -1.222579
     10          1           0       -4.176747   -2.985140    0.313440
     11          1           0       -2.574716   -3.630780    0.099449
     12          6           0       -3.363693   -0.250737    0.056464
     13          7           0       -1.203653   -1.320204   -0.107370
     14          1           0       -2.534616   -1.547418    1.465006
     15          8           0       -4.667183   -0.275022    0.201745
     16          1           0       -4.999404   -1.128549    0.475760
     17          8           0       -2.824844    0.765925   -0.293934
     18         29           0       -0.549198    0.609361   -0.042129
     19         17           0        0.020982    2.796552    0.025514
     20          8           0       -0.744376    0.561717    2.027851
     21          8           0       -0.208351    0.444056   -2.091768
     22          1           0       -0.477368    1.208704   -2.597766
     23          1           0       -1.150036   -1.576054   -1.083895
     24          1           0       -0.586924   -1.952807    0.379462
     25          1           0        0.708906    0.272522   -2.315468
     26          1           0       -0.675317    1.438409    2.403592
     27          1           0       -0.174551   -0.004740    2.545748
     28          7           0        3.955467   -0.410285    1.668812
     29          6           0        2.690585   -0.294525   -0.384059
     30          8           0        1.722026   -0.253101    0.318185
     31          8           0        2.569631   -0.216146   -1.691112
     32          1           0        3.393715   -0.222294   -2.179250
     33          1           0        4.869001   -0.376752    2.109220
     34          1           0        3.475179   -1.235449    2.014827
     35          1           0        3.426765    0.395234    1.989087
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6034397      0.2188798      0.1951804
 Leave Link  202 at Fri Mar  5 00:34:19 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.5008412669 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2633
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.37D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     157
 GePol: Fraction of low-weight points (<1% of avg)   =       5.96%
 GePol: Cavity surface area                          =    349.577 Ang**2
 GePol: Cavity volume                                =    366.464 Ang**3
 Leave Link  301 at Fri Mar  5 00:34:19 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.86D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   542   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Mar  5 00:34:20 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Mar  5 00:34:20 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993   -0.003775   -0.000012   -0.000791 Ang=  -0.44 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77627622471    
 Leave Link  401 at Fri Mar  5 00:34:31 2021, MaxMem=   805306368 cpu:        43.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20798067.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for   2623.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.71D-15 for   1795    574.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2623.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.12D-11 for   2291   2201.
 E= -2901.19973990609    
 DIIS: error= 4.17D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19973990609     IErMin= 1 ErrMin= 4.17D-04
 ErrMax= 4.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.05D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=1.56D-04 MaxDP=7.99D-03              OVMax= 3.33D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.55D-04    CP:  1.00D+00
 E= -2901.20011815149     Delta-E=       -0.000378245401 Rises=F Damp=F
 DIIS: error= 7.78D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20011815149     IErMin= 2 ErrMin= 7.78D-05
 ErrMax= 7.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 1.05D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D+00 0.110D+01
 Coeff:     -0.104D+00 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.17D-05 MaxDP=1.70D-03 DE=-3.78D-04 OVMax= 8.59D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.79D-05    CP:  1.00D+00  1.08D+00
 E= -2901.20012927545     Delta-E=       -0.000011123965 Rises=F Damp=F
 DIIS: error= 8.48D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20012927545     IErMin= 2 ErrMin= 7.78D-05
 ErrMax= 8.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 3.67D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.753D-01 0.568D+00 0.508D+00
 Coeff:     -0.753D-01 0.568D+00 0.508D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.28D-06 MaxDP=1.72D-03 DE=-1.11D-05 OVMax= 5.43D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.48D-06    CP:  1.00D+00  1.08D+00  8.99D-01
 E= -2901.20013384974     Delta-E=       -0.000004574287 Rises=F Damp=F
 DIIS: error= 3.21D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20013384974     IErMin= 4 ErrMin= 3.21D-05
 ErrMax= 3.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 2.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.642D-02 0.478D-02 0.147D+00 0.855D+00
 Coeff:     -0.642D-02 0.478D-02 0.147D+00 0.855D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.00D-06 MaxDP=1.33D-04 DE=-4.57D-06 OVMax= 1.67D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.58D-06    CP:  1.00D+00  1.08D+00  9.63D-01  9.47D-01
 E= -2901.20013415335     Delta-E=       -0.000000303608 Rises=F Damp=F
 DIIS: error= 2.83D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20013415335     IErMin= 5 ErrMin= 2.83D-05
 ErrMax= 2.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-07 BMatP= 1.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.368D-02-0.523D-01 0.297D-01 0.462D+00 0.557D+00
 Coeff:      0.368D-02-0.523D-01 0.297D-01 0.462D+00 0.557D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.37D-07 MaxDP=7.12D-05 DE=-3.04D-07 OVMax= 1.01D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.42D-07    CP:  1.00D+00  1.08D+00  9.87D-01  9.88D-01  9.42D-01
 E= -2901.20013425731     Delta-E=       -0.000000103957 Rises=F Damp=F
 DIIS: error= 2.72D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20013425731     IErMin= 6 ErrMin= 2.72D-05
 ErrMax= 2.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-08 BMatP= 4.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-02-0.206D-01-0.737D-02 0.662D-01 0.193D+00 0.766D+00
 Coeff:      0.215D-02-0.206D-01-0.737D-02 0.662D-01 0.193D+00 0.766D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.45D-07 MaxDP=5.37D-05 DE=-1.04D-07 OVMax= 1.22D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.18D-07    CP:  1.00D+00  1.08D+00  9.91D-01  1.02D+00  1.01D+00
                    CP:  1.29D+00
 E= -2901.20013431823     Delta-E=       -0.000000060925 Rises=F Damp=F
 DIIS: error= 2.51D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20013431823     IErMin= 7 ErrMin= 2.51D-05
 ErrMax= 2.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-08 BMatP= 6.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.417D-03 0.112D-01-0.162D-01-0.159D+00-0.131D+00 0.393D+00
 Coeff-Com:  0.902D+00
 Coeff:     -0.417D-03 0.112D-01-0.162D-01-0.159D+00-0.131D+00 0.393D+00
 Coeff:      0.902D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.65D-07 MaxDP=3.64D-05 DE=-6.09D-08 OVMax= 1.67D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.30D-07    CP:  1.00D+00  1.08D+00  9.93D-01  1.01D+00  1.13D+00
                    CP:  1.65D+00  1.84D+00
 E= -2901.20013439197     Delta-E=       -0.000000073735 Rises=F Damp=F
 DIIS: error= 2.24D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20013439197     IErMin= 8 ErrMin= 2.24D-05
 ErrMax= 2.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 4.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-02 0.172D-01 0.637D-02-0.516D-01-0.148D+00-0.630D+00
 Coeff-Com:  0.304D-01 0.178D+01
 Coeff:     -0.173D-02 0.172D-01 0.637D-02-0.516D-01-0.148D+00-0.630D+00
 Coeff:      0.304D-01 0.178D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.32D-07 MaxDP=7.27D-05 DE=-7.37D-08 OVMax= 3.37D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.41D-07    CP:  1.00D+00  1.08D+00  9.92D-01  1.02D+00  1.27D+00
                    CP:  2.20D+00  3.00D+00  2.77D+00
 E= -2901.20013451001     Delta-E=       -0.000000118040 Rises=F Damp=F
 DIIS: error= 1.66D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20013451001     IErMin= 9 ErrMin= 1.66D-05
 ErrMax= 1.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 3.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-03-0.615D-02 0.191D-01 0.152D+00 0.853D-01-0.647D+00
 Coeff-Com: -0.990D+00 0.652D+00 0.173D+01
 Coeff:     -0.148D-03-0.615D-02 0.191D-01 0.152D+00 0.853D-01-0.647D+00
 Coeff:     -0.990D+00 0.652D+00 0.173D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=1.11D-04 DE=-1.18D-07 OVMax= 5.14D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.90D-07    CP:  1.00D+00  1.08D+00  9.92D-01  1.03D+00  1.43D+00
                    CP:  2.86D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20013462255     Delta-E=       -0.000000112543 Rises=F Damp=F
 DIIS: error= 7.85D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20013462255     IErMin=10 ErrMin= 7.85D-06
 ErrMax= 7.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-09 BMatP= 1.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-02-0.142D-01 0.518D-02 0.104D+00 0.130D+00 0.639D-01
 Coeff-Com: -0.494D+00-0.754D+00 0.840D+00 0.112D+01
 Coeff:      0.101D-02-0.142D-01 0.518D-02 0.104D+00 0.130D+00 0.639D-01
 Coeff:     -0.494D+00-0.754D+00 0.840D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.82D-07 MaxDP=7.60D-05 DE=-1.13D-07 OVMax= 3.51D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.69D-07    CP:  1.00D+00  1.08D+00  9.94D-01  1.04D+00  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
 E= -2901.20013465151     Delta-E=       -0.000000028964 Rises=F Damp=F
 DIIS: error= 1.77D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20013465151     IErMin=11 ErrMin= 1.77D-06
 ErrMax= 1.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-10 BMatP= 5.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.291D-03-0.294D-02-0.121D-02 0.585D-02 0.225D-01 0.982D-01
 Coeff-Com:  0.198D-01-0.280D+00-0.288D-01 0.271D+00 0.896D+00
 Coeff:      0.291D-03-0.294D-02-0.121D-02 0.585D-02 0.225D-01 0.982D-01
 Coeff:      0.198D-01-0.280D+00-0.288D-01 0.271D+00 0.896D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.47D-07 MaxDP=1.17D-05 DE=-2.90D-08 OVMax= 5.31D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.21D-08    CP:  1.00D+00  1.08D+00  9.94D-01  1.04D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.16D+00
 E= -2901.20013465255     Delta-E=       -0.000000001042 Rises=F Damp=F
 DIIS: error= 8.77D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20013465255     IErMin=12 ErrMin= 8.77D-07
 ErrMax= 8.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 5.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.751D-04 0.146D-02-0.130D-02-0.158D-01-0.150D-01 0.225D-01
 Coeff-Com:  0.924D-01 0.354D-01-0.159D+00-0.991D-01 0.328D+00 0.810D+00
 Coeff:     -0.751D-04 0.146D-02-0.130D-02-0.158D-01-0.150D-01 0.225D-01
 Coeff:      0.924D-01 0.354D-01-0.159D+00-0.991D-01 0.328D+00 0.810D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.75D-08 MaxDP=3.04D-06 DE=-1.04D-09 OVMax= 1.23D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.09D-08    CP:  1.00D+00  1.08D+00  9.94D-01  1.04D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.20D+00  1.31D+00
 E= -2901.20013465262     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 8.11D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20013465262     IErMin=13 ErrMin= 8.11D-07
 ErrMax= 8.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-11 BMatP= 1.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-04 0.928D-03-0.315D-03-0.648D-02-0.841D-02-0.461D-02
 Coeff-Com:  0.302D-01 0.510D-01-0.543D-01-0.727D-01 0.245D-02 0.295D+00
 Coeff-Com:  0.767D+00
 Coeff:     -0.652D-04 0.928D-03-0.315D-03-0.648D-02-0.841D-02-0.461D-02
 Coeff:      0.302D-01 0.510D-01-0.543D-01-0.727D-01 0.245D-02 0.295D+00
 Coeff:      0.767D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.52D-08 MaxDP=1.74D-06 DE=-6.91D-11 OVMax= 4.38D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.08D+00  9.94D-01  1.05D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.20D+00  1.46D+00  1.21D+00
 E= -2901.20013465269     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 7.47D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20013465269     IErMin=14 ErrMin= 7.47D-07
 ErrMax= 7.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-11 BMatP= 6.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-04-0.551D-03 0.623D-03 0.689D-02 0.590D-02-0.138D-01
 Coeff-Com: -0.426D-01-0.504D-02 0.725D-01 0.340D-01-0.177D+00-0.362D+00
 Coeff-Com:  0.210D+00 0.127D+01
 Coeff:      0.227D-04-0.551D-03 0.623D-03 0.689D-02 0.590D-02-0.138D-01
 Coeff:     -0.426D-01-0.504D-02 0.725D-01 0.340D-01-0.177D+00-0.362D+00
 Coeff:      0.210D+00 0.127D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=1.72D-06 DE=-6.55D-11 OVMax= 6.90D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.00D+00  1.08D+00  9.94D-01  1.05D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.20D+00  1.57D+00  1.68D+00  2.05D+00
 E= -2901.20013465284     Delta-E=       -0.000000000148 Rises=F Damp=F
 DIIS: error= 6.31D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20013465284     IErMin=15 ErrMin= 6.31D-07
 ErrMax= 6.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 4.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.726D-04-0.102D-02 0.319D-03 0.681D-02 0.896D-02 0.572D-02
 Coeff-Com: -0.296D-01-0.581D-01 0.565D-01 0.793D-01 0.863D-02-0.308D+00
 Coeff-Com: -0.894D+00-0.679D-01 0.219D+01
 Coeff:      0.726D-04-0.102D-02 0.319D-03 0.681D-02 0.896D-02 0.572D-02
 Coeff:     -0.296D-01-0.581D-01 0.565D-01 0.793D-01 0.863D-02-0.308D+00
 Coeff:     -0.894D+00-0.679D-01 0.219D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.99D-08 MaxDP=3.57D-06 DE=-1.48D-10 OVMax= 1.46D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.93D-08    CP:  1.00D+00  1.08D+00  9.94D-01  1.04D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.20D+00  1.74D+00  2.39D+00  3.00D+00  3.00D+00
 E= -2901.20013465297     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 3.75D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20013465297     IErMin=16 ErrMin= 3.75D-07
 ErrMax= 3.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 2.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-04-0.248D-04-0.370D-03-0.253D-02-0.697D-03 0.155D-01
 Coeff-Com:  0.210D-01-0.251D-01-0.333D-01 0.103D-01 0.153D+00 0.162D+00
 Coeff-Com: -0.611D+00-0.112D+01 0.104D+01 0.139D+01
 Coeff:      0.158D-04-0.248D-04-0.370D-03-0.253D-02-0.697D-03 0.155D-01
 Coeff:      0.210D-01-0.251D-01-0.333D-01 0.103D-01 0.153D+00 0.162D+00
 Coeff:     -0.611D+00-0.112D+01 0.104D+01 0.139D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.20D-08 MaxDP=3.74D-06 DE=-1.31D-10 OVMax= 1.54D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.61D-08    CP:  1.00D+00  1.08D+00  9.94D-01  1.05D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.21D+00  1.89D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00
 E= -2901.20013465305     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20013465305     IErMin=17 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 1.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-04 0.367D-03-0.292D-03-0.369D-02-0.362D-02 0.561D-02
 Coeff-Com:  0.201D-01 0.965D-02-0.364D-01-0.237D-01 0.699D-01 0.187D+00
 Coeff-Com:  0.354D-01-0.487D+00-0.316D+00 0.649D+00 0.893D+00
 Coeff:     -0.190D-04 0.367D-03-0.292D-03-0.369D-02-0.362D-02 0.561D-02
 Coeff:      0.201D-01 0.965D-02-0.364D-01-0.237D-01 0.699D-01 0.187D+00
 Coeff:      0.354D-01-0.487D+00-0.316D+00 0.649D+00 0.893D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=1.48D-06 DE=-8.09D-11 OVMax= 5.97D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.92D-09    CP:  1.00D+00  1.08D+00  9.95D-01  1.05D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.21D+00  1.95D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.98D+00  1.41D+00
 E= -2901.20013465319     Delta-E=       -0.000000000137 Rises=F Damp=F
 DIIS: error= 4.29D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.20013465319     IErMin=18 ErrMin= 4.29D-08
 ErrMax= 4.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-13 BMatP= 3.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-05 0.416D-04-0.554D-05-0.197D-03-0.293D-03-0.787D-03
 Coeff-Com:  0.223D-03 0.322D-02-0.802D-03-0.332D-02-0.641D-02 0.545D-02
 Coeff-Com:  0.570D-01 0.526D-01-0.131D+00-0.539D-01 0.894D-01 0.988D+00
 Coeff:     -0.342D-05 0.416D-04-0.554D-05-0.197D-03-0.293D-03-0.787D-03
 Coeff:      0.223D-03 0.322D-02-0.802D-03-0.332D-02-0.641D-02 0.545D-02
 Coeff:      0.570D-01 0.526D-01-0.131D+00-0.539D-01 0.894D-01 0.988D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.68D-09 MaxDP=4.95D-07 DE=-1.37D-10 OVMax= 6.78D-07

 Error on total polarization charges =  0.01185
 SCF Done:  E(UBHandHLYP) =  -2901.20013465     A.U. after   18 cycles
            NFock= 18  Conv=0.27D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918114265D+03 PE=-1.071996356384D+04 EE= 2.989344473650D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Fri Mar  5 00:55:09 2021, MaxMem=   805306368 cpu:      4949.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 Leave Link  701 at Fri Mar  5 00:55:17 2021, MaxMem=   805306368 cpu:        33.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Mar  5 00:55:17 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Mar  5 00:57:34 2021, MaxMem=   805306368 cpu:       546.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.02811591D+00-6.12166890D+00 2.47792156D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000045968    0.000078880    0.000032790
      2        6          -0.000101270    0.000008936   -0.000230516
      3        1           0.000051235   -0.000025834   -0.000072926
      4        1           0.000025071   -0.000077419   -0.000047699
      5        1          -0.000059894    0.000010463    0.000025391
      6        1           0.000008255   -0.000086816    0.000030431
      7        6           0.000010878   -0.000005939    0.000002046
      8        6          -0.000010300   -0.000024401    0.000162888
      9        1          -0.000019274   -0.000001569    0.000000266
     10        1          -0.000007993    0.000007200   -0.000013026
     11        1          -0.000010201    0.000006652   -0.000014275
     12        6          -0.000165040   -0.000283198   -0.000435274
     13        7           0.000129076   -0.000135424   -0.000023018
     14        1           0.000011369    0.000043984   -0.000012940
     15        8           0.000208395    0.000259699    0.000136221
     16        1           0.000047038    0.000012987    0.000037997
     17        8          -0.000059878    0.000166275    0.000157705
     18       29          -0.000103936    0.000035991   -0.000064783
     19       17           0.000037905    0.000038054    0.000027207
     20        8          -0.000116079    0.000202174    0.000023302
     21        8          -0.000080997    0.000098179   -0.000082437
     22        1           0.000032019   -0.000103704    0.000090367
     23        1          -0.000025292    0.000027058   -0.000009847
     24        1          -0.000042944   -0.000027948    0.000030312
     25        1           0.000048506   -0.000145606    0.000092097
     26        1           0.000011217   -0.000112671   -0.000074056
     27        1           0.000066517    0.000011452   -0.000030605
     28        7           0.000078533   -0.000171858   -0.000098646
     29        6           0.000003335   -0.000000204    0.000123558
     30        8           0.000025945   -0.000015634    0.000022169
     31        8           0.000070438    0.000207278    0.000083396
     32        1          -0.000086150   -0.000108928    0.000016066
     33        1          -0.000051181    0.000010953    0.000057531
     34        1           0.000017655    0.000064711   -0.000019687
     35        1           0.000011074    0.000036227    0.000077994
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000435274 RMS     0.000097066
 Leave Link  716 at Fri Mar  5 00:57:34 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000346476 RMS     0.000077344
 Search for a local minimum.
 Step number  36 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .77344D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     26   29   30   31   32
                                                     33   34   35   36
 DE= -3.98D-05 DEPred=-1.88D-05 R= 2.11D+00
 TightC=F SS=  1.41D+00  RLast= 3.88D-02 DXNew= 8.4090D-02 1.1646D-01
 Trust test= 2.11D+00 RLast= 3.88D-02 DXMaxT set to 8.41D-02
 ITU=  1 -1  1 -1  1 -1  0  0 -1 -1  0 -1  0 -1  0  0 -1  0  0  0
 ITU=  0  0  0  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00128   0.00307   0.00374   0.00455   0.00464
     Eigenvalues ---    0.00521   0.00694   0.00724   0.00998   0.01226
     Eigenvalues ---    0.01444   0.01769   0.01861   0.02157   0.02609
     Eigenvalues ---    0.02709   0.02820   0.03069   0.03584   0.03892
     Eigenvalues ---    0.04172   0.04367   0.04756   0.04847   0.05094
     Eigenvalues ---    0.05445   0.05491   0.05579   0.05613   0.05782
     Eigenvalues ---    0.05897   0.06121   0.06357   0.06668   0.07644
     Eigenvalues ---    0.09047   0.09240   0.09994   0.11294   0.11734
     Eigenvalues ---    0.12057   0.12653   0.12967   0.13295   0.13851
     Eigenvalues ---    0.14574   0.15668   0.15689   0.15929   0.15998
     Eigenvalues ---    0.16014   0.16033   0.16136   0.16255   0.16452
     Eigenvalues ---    0.16732   0.16892   0.17251   0.17517   0.17999
     Eigenvalues ---    0.18655   0.19196   0.20444   0.24347   0.24741
     Eigenvalues ---    0.25076   0.27750   0.29052   0.30235   0.30472
     Eigenvalues ---    0.31901   0.34803   0.34838   0.35215   0.35401
     Eigenvalues ---    0.35432   0.35572   0.35596   0.35646   0.35800
     Eigenvalues ---    0.36180   0.40609   0.44914   0.45666   0.45821
     Eigenvalues ---    0.46173   0.46798   0.54628   0.56237   0.56268
     Eigenvalues ---    0.56394   0.56520   0.57571   0.64631   0.69467
     Eigenvalues ---    0.84568   1.02622   1.04182   1.42973
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-2.05726816D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -4.29D-06 SmlDif=  1.00D-05
 RMS Error=  0.2105584614D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.95294   -0.01060    0.24600   -0.10303   -0.08531
 Iteration  1 RMS(Cart)=  0.00406134 RMS(Int)=  0.00000828
 Iteration  2 RMS(Cart)=  0.00003206 RMS(Int)=  0.00000350
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000350
 ITry= 1 IFail=0 DXMaxC= 1.77D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87294   0.00002  -0.00004  -0.00007  -0.00011   2.87283
    R2        2.04727  -0.00007  -0.00001  -0.00004  -0.00005   2.04722
    R3        2.04629   0.00004   0.00000  -0.00005  -0.00005   2.04624
    R4        2.04831   0.00000   0.00000  -0.00002  -0.00002   2.04829
    R5        2.05021   0.00006   0.00002   0.00007   0.00008   2.05029
    R6        2.81463   0.00003  -0.00008   0.00003  -0.00004   2.81458
    R7        2.86199  -0.00011  -0.00008  -0.00007  -0.00016   2.86184
    R8        2.87796  -0.00003  -0.00005   0.00004  -0.00001   2.87795
    R9        2.05029  -0.00001   0.00000  -0.00002  -0.00002   2.05027
   R10        2.05007   0.00000   0.00000   0.00000   0.00000   2.05007
   R11        2.04715   0.00000   0.00000  -0.00001   0.00000   2.04715
   R12        2.87129  -0.00005   0.00009  -0.00022  -0.00013   2.87116
   R13        2.77888   0.00006   0.00003  -0.00014  -0.00011   2.77878
   R14        2.05373   0.00000   0.00000  -0.00003  -0.00003   2.05370
   R15        2.47892   0.00029  -0.00008   0.00023   0.00015   2.47906
   R16        2.27297  -0.00014   0.00001  -0.00001   0.00000   2.27297
   R17        3.85235  -0.00006  -0.00014  -0.00021  -0.00035   3.85200
   R18        1.91034   0.00001   0.00000   0.00004   0.00004   1.91038
   R19        1.90623   0.00002  -0.00001   0.00004   0.00002   1.90626
   R20        1.80660   0.00001   0.00000   0.00003   0.00003   1.80664
   R21        4.27324  -0.00004   0.00017   0.00010   0.00027   4.27351
   R22        3.93008  -0.00010   0.00000  -0.00088  -0.00088   3.92920
   R23        3.93885  -0.00012  -0.00007  -0.00115  -0.00121   3.93764
   R24        1.80717   0.00007  -0.00001   0.00005   0.00005   1.80722
   R25        1.80644  -0.00006   0.00000   0.00020   0.00020   1.80663
   R26        1.80574   0.00006   0.00000  -0.00006  -0.00005   1.80569
   R27        1.81337  -0.00012   0.00000  -0.00004  -0.00004   1.81333
   R28        3.82216   0.00000   0.00028   0.00406   0.00434   3.82650
   R29        1.91752   0.00007  -0.00001   0.00013   0.00013   1.91764
   R30        1.91907   0.00006  -0.00002  -0.00001  -0.00003   1.91904
   R31        1.91876   0.00002   0.00001   0.00011   0.00012   1.91888
   R32        2.26213   0.00003  -0.00002   0.00018   0.00015   2.26228
   R33        2.48494  -0.00005  -0.00003   0.00010   0.00007   2.48502
   R34        1.81003   0.00008  -0.00001  -0.00005  -0.00006   1.80997
    A1        1.91295   0.00002   0.00001  -0.00014  -0.00013   1.91282
    A2        1.92623  -0.00009  -0.00006  -0.00027  -0.00032   1.92590
    A3        1.94491   0.00006  -0.00007   0.00016   0.00009   1.94500
    A4        1.87448   0.00001  -0.00004   0.00006   0.00002   1.87450
    A5        1.90819  -0.00004  -0.00001  -0.00002  -0.00003   1.90816
    A6        1.89560   0.00003   0.00017   0.00021   0.00037   1.89598
    A7        1.92872   0.00003   0.00015   0.00051   0.00066   1.92938
    A8        1.92842   0.00005  -0.00012  -0.00015  -0.00027   1.92816
    A9        1.98763  -0.00006  -0.00031  -0.00087  -0.00117   1.98646
   A10        1.85731  -0.00002   0.00024   0.00034   0.00058   1.85789
   A11        1.88943   0.00000   0.00031   0.00039   0.00070   1.89013
   A12        1.86668  -0.00001  -0.00024  -0.00016  -0.00040   1.86628
   A13        1.94397  -0.00001   0.00001   0.00003   0.00004   1.94401
   A14        1.95502   0.00000  -0.00004   0.00006   0.00002   1.95504
   A15        1.90468   0.00000   0.00000  -0.00001  -0.00001   1.90468
   A16        1.89664   0.00001   0.00000  -0.00008  -0.00008   1.89656
   A17        1.89732   0.00000   0.00001  -0.00004  -0.00003   1.89729
   A18        1.86372   0.00000   0.00002   0.00003   0.00005   1.86377
   A19        1.99096  -0.00010  -0.00001   0.00001   0.00000   1.99096
   A20        1.96528  -0.00005   0.00003   0.00008   0.00012   1.96540
   A21        1.91005   0.00001   0.00003  -0.00044  -0.00041   1.90964
   A22        1.88129   0.00014   0.00009   0.00020   0.00029   1.88157
   A23        1.83518   0.00001  -0.00008   0.00021   0.00013   1.83530
   A24        1.87320  -0.00001  -0.00007  -0.00005  -0.00012   1.87308
   A25        2.06563  -0.00023   0.00007  -0.00041  -0.00035   2.06528
   A26        2.13071  -0.00003   0.00010  -0.00027  -0.00016   2.13055
   A27        2.08641   0.00025  -0.00016   0.00061   0.00045   2.08686
   A28        1.99535   0.00027  -0.00013  -0.00011  -0.00024   1.99512
   A29        1.91431  -0.00005   0.00003   0.00012   0.00015   1.91446
   A30        1.90755  -0.00007   0.00008  -0.00004   0.00004   1.90759
   A31        1.82703  -0.00003   0.00005   0.00045   0.00050   1.82754
   A32        1.96261  -0.00017  -0.00008  -0.00023  -0.00031   1.96231
   A33        1.84944   0.00003   0.00007  -0.00018  -0.00011   1.84933
   A34        1.97532   0.00009  -0.00015   0.00026   0.00011   1.97543
   A35        1.55084  -0.00009  -0.00010   0.00067   0.00057   1.55140
   A36        1.51673   0.00016   0.00001   0.00113   0.00114   1.51787
   A37        1.58685  -0.00001   0.00008  -0.00099  -0.00091   1.58593
   A38        1.63573  -0.00006   0.00005  -0.00071  -0.00066   1.63507
   A39        1.94259  -0.00019  -0.00007  -0.00166  -0.00173   1.94086
   A40        2.09079   0.00006  -0.00024  -0.00019  -0.00043   2.09036
   A41        1.86223   0.00010  -0.00001  -0.00008  -0.00010   1.86212
   A42        1.99458  -0.00009  -0.00002  -0.00060  -0.00061   1.99397
   A43        1.98201  -0.00012  -0.00017  -0.00158  -0.00175   1.98026
   A44        1.86367   0.00012   0.00001   0.00017   0.00017   1.86384
   A45        2.58793  -0.00003   0.00005  -0.00037  -0.00032   2.58760
   A46        1.93134   0.00004   0.00018  -0.00019  -0.00001   1.93133
   A47        1.95172  -0.00007  -0.00025  -0.00011  -0.00036   1.95136
   A48        1.94946   0.00011   0.00002   0.00035   0.00037   1.94983
   A49        1.88048  -0.00001  -0.00003  -0.00018  -0.00021   1.88027
   A50        1.88143  -0.00005   0.00012   0.00014   0.00027   1.88170
   A51        1.86594  -0.00003  -0.00004  -0.00001  -0.00005   1.86589
   A52        2.12803   0.00017   0.00002   0.00015   0.00017   2.12820
   A53        2.05308  -0.00035   0.00008  -0.00052  -0.00044   2.05264
   A54        2.10205   0.00017  -0.00011   0.00038   0.00027   2.10233
   A55        1.98871   0.00021   0.00032   0.00050   0.00079   1.98950
   A56        2.25977  -0.00008   0.00006  -0.00146  -0.00143   2.25834
   A57        2.01201  -0.00015  -0.00030  -0.00153  -0.00185   2.01016
   A58        3.15246   0.00010   0.00007   0.00041   0.00048   3.15294
   A59        3.22258  -0.00007   0.00013  -0.00170  -0.00158   3.22100
   A60        3.07031   0.00000  -0.00049  -0.00129  -0.00179   3.06853
   A61        3.04716  -0.00003   0.00017   0.00043   0.00060   3.04776
    D1        1.04301  -0.00002   0.00048  -0.00224  -0.00177   1.04124
    D2       -1.00791  -0.00005   0.00016  -0.00288  -0.00272  -1.01063
    D3       -3.10912  -0.00003   0.00078  -0.00197  -0.00120  -3.11032
    D4       -1.01800   0.00001   0.00055  -0.00206  -0.00151  -1.01951
    D5       -3.06892  -0.00002   0.00024  -0.00270  -0.00247  -3.07139
    D6        1.11306  -0.00001   0.00085  -0.00179  -0.00095   1.11211
    D7       -3.12564  -0.00001   0.00042  -0.00225  -0.00183  -3.12747
    D8        1.10662  -0.00004   0.00011  -0.00289  -0.00278   1.10384
    D9       -0.99459  -0.00002   0.00072  -0.00198  -0.00126  -0.99585
   D10        1.09605   0.00002   0.00066  -0.00111  -0.00045   1.09559
   D11       -1.00048   0.00004   0.00074  -0.00068   0.00006  -1.00041
   D12       -3.09092   0.00005   0.00096  -0.00083   0.00013  -3.09079
   D13       -0.99834  -0.00004   0.00041  -0.00185  -0.00145  -0.99978
   D14       -3.09486  -0.00001   0.00049  -0.00142  -0.00093  -3.09579
   D15        1.09788  -0.00001   0.00070  -0.00157  -0.00087   1.09702
   D16       -3.01498  -0.00003   0.00005  -0.00238  -0.00233  -3.01732
   D17        1.17168   0.00000   0.00013  -0.00195  -0.00182   1.16986
   D18       -0.91877   0.00000   0.00034  -0.00210  -0.00176  -0.92052
   D19        2.08218   0.00001   0.00120  -0.00013   0.00108   2.08325
   D20       -1.06662   0.00000   0.00016   0.00160   0.00176  -1.06485
   D21       -2.04844   0.00001   0.00142   0.00023   0.00165  -2.04679
   D22        1.08596   0.00001   0.00037   0.00196   0.00233   1.08829
   D23       -0.05336  -0.00001   0.00173   0.00073   0.00245  -0.05091
   D24        3.08103  -0.00002   0.00068   0.00246   0.00314   3.08417
   D25        1.01454   0.00004   0.00005   0.00095   0.00101   1.01555
   D26       -1.13678  -0.00003  -0.00009   0.00061   0.00052  -1.13626
   D27        3.06465   0.00000  -0.00004   0.00092   0.00088   3.06553
   D28       -1.11380   0.00004   0.00008   0.00099   0.00107  -1.11273
   D29        3.01806  -0.00003  -0.00006   0.00065   0.00059   3.01865
   D30        0.93631   0.00000  -0.00001   0.00096   0.00095   0.93726
   D31        3.10940   0.00004   0.00008   0.00092   0.00099   3.11040
   D32        0.95808  -0.00003  -0.00007   0.00058   0.00051   0.95859
   D33       -1.12367   0.00000  -0.00002   0.00088   0.00087  -1.12280
   D34        0.75428   0.00006  -0.00030  -0.00027  -0.00057   0.75371
   D35       -2.41906  -0.00006  -0.00006  -0.00268  -0.00273  -2.42179
   D36        2.95050   0.00003  -0.00019   0.00000  -0.00019   2.95031
   D37       -0.22284  -0.00008   0.00005  -0.00241  -0.00235  -0.22520
   D38       -1.33845   0.00009  -0.00027   0.00013  -0.00014  -1.33859
   D39        1.77139  -0.00003  -0.00003  -0.00228  -0.00231   1.76909
   D40        2.76548   0.00006  -0.00019   0.00281   0.00262   2.76811
   D41        0.71997  -0.00004  -0.00019   0.00223   0.00203   0.72200
   D42       -1.30056  -0.00001  -0.00033   0.00239   0.00206  -1.29851
   D43        0.55417   0.00012  -0.00027   0.00259   0.00232   0.55649
   D44       -1.49135   0.00002  -0.00027   0.00200   0.00173  -1.48962
   D45        2.77130   0.00005  -0.00041   0.00217   0.00176   2.77306
   D46       -1.41464   0.00005  -0.00018   0.00228   0.00210  -1.41254
   D47        2.82303  -0.00005  -0.00019   0.00170   0.00151   2.82454
   D48        0.80250  -0.00002  -0.00033   0.00186   0.00153   0.80403
   D49       -0.03898  -0.00003   0.00016  -0.00057  -0.00041  -0.03940
   D50        3.13353   0.00009  -0.00008   0.00178   0.00170   3.13524
   D51        1.10136  -0.00001  -0.00020  -0.00108  -0.00128   1.10007
   D52       -2.14021  -0.00004  -0.00008  -0.00062  -0.00070  -2.14091
   D53       -3.08683   0.00006  -0.00020  -0.00069  -0.00089  -3.08773
   D54       -0.04521   0.00003  -0.00008  -0.00023  -0.00031  -0.04552
   D55       -1.08710   0.00000  -0.00013  -0.00075  -0.00088  -1.08798
   D56        1.95452  -0.00003  -0.00001  -0.00029  -0.00030   1.95423
   D57       -2.93005  -0.00001   0.00012  -0.00444  -0.00432  -2.93437
   D58        1.16530  -0.00002   0.00042  -0.00253  -0.00210   1.16320
   D59        0.13966  -0.00002  -0.00038  -0.00577  -0.00615   0.13351
   D60       -2.04817  -0.00002  -0.00007  -0.00385  -0.00393  -2.05210
   D61       -0.53785   0.00003   0.00055   0.00012   0.00066  -0.53718
   D62        1.61828  -0.00002   0.00043  -0.00225  -0.00182   1.61646
   D63       -2.71588   0.00004   0.00077   0.00246   0.00323  -2.71265
   D64       -0.55976   0.00000   0.00065   0.00009   0.00074  -0.55902
   D65        2.40185   0.00003   0.00043   0.00422   0.00465   2.40650
   D66       -1.73743   0.00003   0.00028   0.00268   0.00296  -1.73447
   D67       -0.66847   0.00003   0.00092   0.00552   0.00644  -0.66203
   D68        1.47544   0.00002   0.00077   0.00398   0.00475   1.48019
   D69        0.18269   0.00008   0.00025   0.00540   0.00566   0.18834
   D70        2.39706  -0.00003   0.00011   0.00365   0.00376   2.40083
   D71       -0.09582  -0.00007  -0.00091  -0.01347  -0.01439  -0.11021
   D72       -2.99627   0.00002  -0.00123  -0.00030  -0.00152  -2.99779
   D73       -2.96925   0.00003   0.00011   0.00611   0.00622  -2.96303
   D74       -0.03296  -0.00005   0.00041  -0.00514  -0.00473  -0.03769
   D75        0.16526   0.00003  -0.00092   0.00782   0.00689   0.17215
   D76        3.10154  -0.00005  -0.00062  -0.00344  -0.00406   3.09749
         Item               Value     Threshold  Converged?
 Maximum Force            0.000346     0.000450     YES
 RMS     Force            0.000077     0.000300     YES
 Maximum Displacement     0.017721     0.001800     NO 
 RMS     Displacement     0.004060     0.001200     NO 
 Predicted change in Energy=-3.755341D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Mar  5 00:57:34 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.874119    1.498091   -0.466869
      2          6           0       -4.109846    0.354365    0.180347
      3          1           0       -5.855312    1.580992   -0.015182
      4          1           0       -5.018834    1.304520   -1.522377
      5          1           0       -4.347621    2.439073   -0.356376
      6          1           0       -4.642225   -0.581835    0.048994
      7          6           0        3.112795    2.874884   -0.479646
      8          6           0        2.513745    1.670788    0.234951
      9          1           0        3.255181    2.676967   -1.536852
     10          1           0        4.064307    3.170509   -0.050538
     11          1           0        2.444523    3.720608   -0.371412
     12          6           0        3.344067    0.403860    0.117060
     13          7           0        1.151974    1.360358   -0.224917
     14          1           0        2.456622    1.874890    1.300855
     15          8           0        4.644356    0.495679    0.264719
     16          1           0        4.944958    1.392504    0.403779
     17          8           0        2.842696   -0.673101   -0.071419
     18         29           0        0.559141   -0.555403    0.140379
     19         17           0        0.062758   -2.723375    0.549805
     20          8           0        0.730614   -0.177085    2.177709
     21          8           0        0.235191   -0.728966   -1.910664
     22          1           0        0.530685   -1.556545   -2.285945
     23          1           0        1.101397    1.457515   -1.229895
     24          1           0        0.509602    2.040605    0.152172
     25          1           0       -0.684704   -0.623203   -2.162433
     26          1           0        0.681668   -0.986258    2.685086
     27          1           0        0.138330    0.445768    2.596332
     28          7           0       -3.993511    0.570872    1.649341
     29          6           0       -2.703019    0.180090   -0.352507
     30          8           0       -1.741628    0.276841    0.354267
     31          8           0       -2.565221   -0.092031   -1.631657
     32          1           0       -3.384564   -0.189538   -2.118014
     33          1           0       -4.910540    0.578454    2.083811
     34          1           0       -3.541399    1.454045    1.865822
     35          1           0       -3.444951   -0.158598    2.094366
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520234   0.000000
     3  H    1.083343   2.142312   0.000000
     4  H    1.082824   2.151354   1.745785   0.000000
     5  H    1.083907   2.165783   1.768006   1.759913   0.000000
     6  H    2.155455   1.084967   2.480630   2.483824   3.062189
     7  C    8.104721   7.678225   9.072861   8.347258   7.474151
     8  C    7.423134   6.753363   8.373276   7.743521   6.929522
     9  H    8.283727   7.911187   9.301491   8.387083   7.697579
    10  H    9.103064   8.648742  10.046226   9.388913   8.449206
    11  H    7.649262   7.388895   8.578584   7.928676   6.912003
    12  C    8.311251   7.454346   9.275328   8.569543   7.970465
    13  N    6.032521   5.372430   7.013895   6.305981   5.605930
    14  H    7.550271   6.832717   8.420604   8.011142   7.025841
    15  O    9.599032   8.755749  10.559322   9.860283   9.220531
    16  H    9.858167   9.116859  10.810037  10.148644   9.382173
    17  O    8.026188   7.032561   8.985513   8.235286   7.840121
    18  Cu   5.840026   4.756964   6.762661   6.110473   5.769746
    19  Cl   6.574737   5.198039   7.339642   6.807383   6.850072
    20  O    6.419739   5.263264   7.160589   6.995852   6.249347
    21  O    5.757550   4.942193   6.784024   5.647178   5.783982
    22  H    6.469292   5.591842   7.468699   6.290143   6.594397
    23  H    6.024172   5.510242   7.063042   6.129126   5.605202
    24  H    5.446281   4.917671   6.383680   5.823190   4.900001
    25  H    4.992597   4.263315   6.017005   4.786489   5.104541
    26  H    6.853727   5.570421   7.524249   7.446216   6.802729
    27  H    5.967850   4.887979   6.635698   6.655642   5.728482
    28  N    2.472560   1.489413   2.693935   3.413110   2.763778
    29  C    2.542417   1.514420   3.466016   2.827710   2.794233
    30  O    3.460956   2.375861   4.331247   3.913822   3.459980
    31  O    3.035824   2.422497   4.029478   2.825335   3.348101
    32  H    2.791621   2.470694   3.696116   2.292997   3.307634
    33  H    2.711647   2.077138   2.510667   3.680148   3.119822
    34  H    2.686919   2.091233   2.984709   3.699333   2.560945
    35  H    3.368540   2.090140   3.645025   4.206976   3.683591
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.506979   0.000000
     8  C    7.504452   1.522944   0.000000
     9  H    8.689288   1.084956   2.168273   0.000000
    10  H    9.481229   1.084852   2.175985   1.762781   0.000000
    11  H    8.301190   1.083305   2.138746   1.761988   1.740480
    12  C    8.047179   2.552549   1.519355   2.812533   2.863771
    13  N    6.117179   2.490682   1.470465   2.806798   3.433474
    14  H    7.615529   2.144932   1.086771   3.055094   2.467700
    15  O    9.351372   2.925812   2.433365   3.151742   2.755097
    16  H    9.794793   2.516886   2.452904   2.875976   2.035498
    17  O    7.486446   3.581592   2.386605   3.679754   4.033126
    18  Cu   5.202236   4.321163   2.964009   4.530999   5.119088
    19  Cl   5.193638   6.457786   5.041343   6.611308   7.149173
    20  O    5.793328   4.695832   3.220015   5.321373   5.223503
    21  O    5.258431   4.828680   3.943893   4.567325   5.773050
    22  H    5.758559   5.437607   4.550068   5.089857   6.310987
    23  H    6.227656   2.572456   2.045969   2.494008   3.619954
    24  H    5.781795   2.805678   2.039659   3.285721   3.735466
    25  H    4.533663   5.430413   4.608679   5.177371   6.434707
    26  H    5.954525   5.552866   4.052106   6.153612   6.017026
    27  H    5.513493   4.920334   3.566426   5.637040   5.462914
    28  N    2.076216   7.767923   6.749422   8.193351   8.635747
    29  C    2.121852   6.411066   5.457281   6.567893   7.404761
    30  O    3.040392   5.568721   4.479456   5.857050   6.499697
    31  O    2.716329   6.509192   5.691015   6.446194   7.556107
    32  H    2.536047   7.368216   6.617198   7.255399   8.429119
    33  H    2.357699   8.730338   7.728615   9.175618   9.582384
    34  H    2.942362   7.197104   6.274671   7.698522   8.029038
    35  H    2.407517   7.670174   6.504624   8.131294   8.489554
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471110   0.000000
    13  N    2.694982   2.416011   0.000000
    14  H    2.490642   2.086351   2.072397   0.000000
    15  O    3.955262   1.311863   3.630998   2.786033   0.000000
    16  H    3.503308   1.903281   3.844870   2.688728   0.956030
    17  O    4.421902   1.202805   2.648973   2.919665   2.173710
    18  Cu   4.701156   2.945597   2.038389   3.294459   4.220097
    19  Cl   6.931549   4.553444   4.296913   5.238197   5.606659
    20  O    4.962612   3.378448   2.883381   2.821095   4.407893
    21  O    5.200880   3.880730   2.836813   4.693471   5.066832
    22  H    5.930982   4.187211   3.625211   5.324388   5.257357
    23  H    2.768135   2.820292   1.010929   2.900953   3.963781
    24  H    2.615430   3.273280   1.008748   2.266676   4.415389
    25  H    5.645220   4.741512   3.325938   5.301203   5.961698
    26  H    5.882553   3.951652   3.767746   3.640429   4.874137
    27  H    4.985039   4.052813   3.134229   3.015813   5.073773
    28  N    7.446647   7.497722   5.532824   6.589850   8.748461
    29  C    6.247624   6.069416   4.033643   5.676957   7.380005
    30  O    5.469003   5.092808   3.143627   4.590761   6.390360
    31  O    6.420434   6.182524   4.231535   6.138999   7.477944
    32  H    7.233126   7.114925   5.154238   7.076014   8.403005
    33  H    8.366493   8.487469   6.534192   7.521226   9.726869
    34  H    6.780398   7.181275   5.138844   6.039251   8.395748
    35  H    7.470890   7.093438   5.368241   6.292320   8.319409
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985304   0.000000
    18  Cu   4.806154   2.296375   0.000000
    19  Cl   6.387305   3.509644   2.261444   0.000000
    20  O    4.834370   3.124980   2.079241   3.095109   0.000000
    21  O    5.660317   3.191399   2.083709   3.171957   4.155095
    22  H    5.951244   3.321143   2.624908   3.101923   4.676226
    23  H    4.176851   2.985584   2.494700   4.661110   3.797520
    24  H    4.489513   3.585738   2.596507   4.801384   3.011610
    25  H    6.507043   4.100900   2.618146   3.510791   4.586827
    26  H    5.388740   3.516594   2.583831   2.821356   0.956341
    27  H    5.367241   3.960096   2.685354   3.773255   0.956029
    28  N    9.062159   7.158367   4.926672   5.339884   4.812065
    29  C    7.780325   5.617998   3.380173   4.110207   4.280117
    30  O    6.779203   4.701024   2.455996   3.506472   3.105313
    31  O    7.921467   5.658406   3.621666   4.311500   5.037960
    32  H    8.845521   6.572759   4.559277   5.041986   5.948789
    33  H   10.030754   8.143960   5.914386   6.163517   5.692300
    34  H    8.611598   7.002452   4.881543   5.672098   4.583444
    35  H    8.697964   6.670071   4.473060   4.611700   4.176438
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955531   0.000000
    23  H    2.448358   3.244304   0.000000
    24  H    3.464262   4.345611   1.612552   0.000000
    25  H    0.959573   1.537385   2.896406   3.725538   0.000000
    26  H    4.624549   5.005913   4.634142   3.950590   5.049477
    27  H    4.658583   5.291486   4.073222   2.941983   4.946304
    28  N    5.678480   6.362446   5.918971   4.967862   5.186872
    29  C    3.447798   4.148605   4.107943   3.746618   2.827491
    30  O    3.170075   3.936423   3.462131   2.867009   2.874187
    31  O    2.885453   3.486765   4.000824   4.145445   2.024898
    32  H    3.665597   4.150432   4.860595   5.029096   2.734828
    33  H    6.644074   7.297939   6.920750   5.936922   6.110013
    34  H    5.769751   6.548488   5.580236   4.437483   5.357473
    35  H    5.468914   6.078409   5.859335   4.924134   5.094620
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534207   0.000000
    28  N    5.035347   4.240820   0.000000
    29  C    4.695044   4.103596   2.413602   0.000000
    30  O    3.591726   2.930808   2.614316   1.197148   0.000000
    31  O    5.475053   5.047208   3.639286   1.315015   2.181346
    32  H    6.343404   5.919414   3.891273   1.928249   3.004817
    33  H    5.838034   5.076551   1.014773   3.311720   3.622747
    34  H    4.945763   3.884672   1.015512   2.691994   2.628647
    35  H    4.250053   3.668396   1.015427   2.579216   2.473633
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957796   0.000000
    33  H    4.444634   4.535829   0.000000
    34  H    3.946598   4.312414   1.639733   0.000000
    35  H    3.829047   4.212926   1.640521   1.631611   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.55D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.818103   -1.681321   -0.268758
      2          6           0        4.088091   -0.427045    0.183994
      3          1           0        5.793966   -1.722898    0.199853
      4          1           0        4.973972   -1.660206   -1.340097
      5          1           0        4.260997   -2.576495   -0.017457
      6          1           0        4.651020    0.459956   -0.087103
      7          6           0       -3.208932   -2.793759   -0.143494
      8          6           0       -2.574717   -1.511770    0.379605
      9          1           0       -3.339865   -2.759681   -1.219981
     10          1           0       -4.171505   -2.988692    0.317329
     11          1           0       -2.568820   -3.632450    0.102277
     12          6           0       -3.363154   -0.253757    0.056790
     13          7           0       -1.201481   -1.319816   -0.109929
     14          1           0       -2.529243   -1.547936    1.464822
     15          8           0       -4.666412   -0.280767    0.204357
     16          1           0       -4.996453   -1.134906    0.479154
     17          8           0       -2.826405    0.764204   -0.293061
     18         29           0       -0.548863    0.610126   -0.043265
     19         17           0        0.015288    2.798959    0.026565
     20          8           0       -0.742072    0.561383    2.026405
     21          8           0       -0.209801    0.449850   -2.092947
     22          1           0       -0.476659    1.217161   -2.595996
     23          1           0       -1.149322   -1.574840   -1.086771
     24          1           0       -0.583184   -1.952206    0.375216
     25          1           0        0.707380    0.277339   -2.316104
     26          1           0       -0.669434    1.438167    2.401319
     27          1           0       -0.172180   -0.006280    2.543099
     28          7           0        3.957896   -0.406866    1.667568
     29          6           0        2.690152   -0.294740   -0.383219
     30          8           0        1.722814   -0.249522    0.320609
     31          8           0        2.567249   -0.222348   -1.690475
     32          1           0        3.391599   -0.227844   -2.178113
     33          1           0        4.872141   -0.374794    2.106762
     34          1           0        3.476501   -1.230675    2.015220
     35          1           0        3.431068    0.400068    1.987570
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6028190      0.2189943      0.1951868
 Leave Link  202 at Fri Mar  5 00:57:34 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.5147993178 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2633
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.20D-07
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     156
 GePol: Fraction of low-weight points (<1% of avg)   =       5.92%
 GePol: Cavity surface area                          =    349.483 Ang**2
 GePol: Cavity volume                                =    366.409 Ang**3
 Leave Link  301 at Fri Mar  5 00:57:34 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.84D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   540   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Mar  5 00:57:35 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Mar  5 00:57:35 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000066   -0.000151   -0.000289 Ang=   0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Fri Mar  5 00:57:36 2021, MaxMem=   805306368 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20798067.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2614.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.06D-15 for   1796    572.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2614.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.58D-12 for   1358   1355.
 E= -2901.20008612339    
 DIIS: error= 1.82D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20008612339     IErMin= 1 ErrMin= 1.82D-04
 ErrMax= 1.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 1.49D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=1.12D-04 MaxDP=2.33D-02              OVMax= 1.32D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.90D-05    CP:  1.00D+00
 E= -2901.20013763931     Delta-E=       -0.000051515927 Rises=F Damp=F
 DIIS: error= 3.75D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20013763931     IErMin= 2 ErrMin= 3.75D-05
 ErrMax= 3.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-06 BMatP= 1.49D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D+00 0.113D+01
 Coeff:     -0.129D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.96D-06 MaxDP=6.28D-04 DE=-5.15D-05 OVMax= 3.87D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.15D-06    CP:  1.00D+00  1.04D+00
 E= -2901.20013957051     Delta-E=       -0.000001931194 Rises=F Damp=F
 DIIS: error= 1.71D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20013957051     IErMin= 3 ErrMin= 1.71D-05
 ErrMax= 1.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-07 BMatP= 4.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.551D-01 0.386D+00 0.669D+00
 Coeff:     -0.551D-01 0.386D+00 0.669D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.45D-06 MaxDP=6.15D-04 DE=-1.93D-06 OVMax= 9.01D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.65D-06    CP:  1.00D+00  1.05D+00  9.14D-01
 E= -2901.20013975536     Delta-E=       -0.000000184851 Rises=F Damp=F
 DIIS: error= 1.56D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20013975536     IErMin= 4 ErrMin= 1.56D-05
 ErrMax= 1.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 9.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.706D-03-0.465D-01 0.287D+00 0.758D+00
 Coeff:      0.706D-03-0.465D-01 0.287D+00 0.758D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.96D-07 MaxDP=9.85D-05 DE=-1.85D-07 OVMax= 6.49D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.77D-07    CP:  1.00D+00  1.05D+00  9.53D-01  1.04D+00
 E= -2901.20013982263     Delta-E=       -0.000000067270 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20013982263     IErMin= 5 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 2.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.430D-02-0.508D-01 0.819D-01 0.342D+00 0.623D+00
 Coeff:      0.430D-02-0.508D-01 0.819D-01 0.342D+00 0.623D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.07D-07 MaxDP=2.89D-05 DE=-6.73D-08 OVMax= 4.63D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.56D-07    CP:  1.00D+00  1.05D+00  9.69D-01  1.06D+00  9.33D-01
 E= -2901.20013984605     Delta-E=       -0.000000023418 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20013984605     IErMin= 6 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 3.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-02-0.596D-02-0.587D-01-0.106D+00 0.220D+00 0.949D+00
 Coeff:      0.146D-02-0.596D-02-0.587D-01-0.106D+00 0.220D+00 0.949D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.06D-07 MaxDP=2.55D-05 DE=-2.34D-08 OVMax= 7.58D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.99D-07    CP:  1.00D+00  1.05D+00  9.82D-01  1.07D+00  1.01D+00
                    CP:  1.77D+00
 E= -2901.20013987532     Delta-E=       -0.000000029277 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20013987532     IErMin= 7 ErrMin= 1.21D-05
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 1.91D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-02 0.313D-01-0.646D-01-0.241D+00-0.327D+00 0.238D+00
 Coeff-Com:  0.136D+01
 Coeff:     -0.234D-02 0.313D-01-0.646D-01-0.241D+00-0.327D+00 0.238D+00
 Coeff:      0.136D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.12D-07 MaxDP=4.22D-05 DE=-2.93D-08 OVMax= 1.23D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.88D-07    CP:  1.00D+00  1.05D+00  9.80D-01  1.11D+00  1.23D+00
                    CP:  2.76D+00  2.01D+00
 E= -2901.20013991579     Delta-E=       -0.000000040473 Rises=F Damp=F
 DIIS: error= 9.69D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20013991579     IErMin= 8 ErrMin= 9.69D-06
 ErrMax= 9.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 1.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-02 0.320D-01 0.137D-01-0.738D-01-0.490D+00-0.857D+00
 Coeff-Com:  0.108D+01 0.130D+01
 Coeff:     -0.347D-02 0.320D-01 0.137D-01-0.738D-01-0.490D+00-0.857D+00
 Coeff:      0.108D+01 0.130D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.45D-07 MaxDP=6.62D-05 DE=-4.05D-08 OVMax= 1.94D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.55D-07    CP:  1.00D+00  1.05D+00  9.75D-01  1.17D+00  1.50D+00
                    CP:  3.00D+00  3.00D+00  2.74D+00
 E= -2901.20013996210     Delta-E=       -0.000000046305 Rises=F Damp=F
 DIIS: error= 6.01D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20013996210     IErMin= 9 ErrMin= 6.01D-06
 ErrMax= 6.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.447D-03-0.140D-01 0.671D-01 0.187D+00 0.665D-01-0.677D+00
 Coeff-Com: -0.769D+00 0.644D+00 0.149D+01
 Coeff:      0.447D-03-0.140D-01 0.671D-01 0.187D+00 0.665D-01-0.677D+00
 Coeff:     -0.769D+00 0.644D+00 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.99D-07 MaxDP=8.28D-05 DE=-4.63D-08 OVMax= 2.43D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.91D-07    CP:  1.00D+00  1.05D+00  9.82D-01  1.18D+00  1.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00
 E= -2901.20013999143     Delta-E=       -0.000000029330 Rises=F Damp=F
 DIIS: error= 1.93D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20013999143     IErMin=10 ErrMin= 1.93D-06
 ErrMax= 1.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 4.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-02-0.167D-01 0.282D-01 0.112D+00 0.166D+00-0.879D-01
 Coeff-Com: -0.662D+00-0.642D-01 0.721D+00 0.803D+00
 Coeff:      0.126D-02-0.167D-01 0.282D-01 0.112D+00 0.166D+00-0.879D-01
 Coeff:     -0.662D+00-0.642D-01 0.721D+00 0.803D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.58D-07 MaxDP=2.62D-05 DE=-2.93D-08 OVMax= 7.99D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.83D-08    CP:  1.00D+00  1.05D+00  9.84D-01  1.20D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
 E= -2901.20013999422     Delta-E=       -0.000000002791 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20013999422     IErMin=11 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 1.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-03-0.731D-03-0.535D-02-0.103D-01 0.123D-01 0.824D-01
 Coeff-Com:  0.257D-01-0.106D+00-0.120D+00 0.115D+00 0.101D+01
 Coeff:      0.147D-03-0.731D-03-0.535D-02-0.103D-01 0.123D-01 0.824D-01
 Coeff:      0.257D-01-0.106D+00-0.120D+00 0.115D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.15D-08 MaxDP=5.76D-06 DE=-2.79D-09 OVMax= 1.89D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.37D-08    CP:  1.00D+00  1.05D+00  9.83D-01  1.20D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.33D+00
 E= -2901.20013999462     Delta-E=       -0.000000000394 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20013999462     IErMin=12 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 1.70D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-03 0.328D-02-0.623D-02-0.234D-01-0.310D-01 0.279D-01
 Coeff-Com:  0.140D+00-0.683D-02-0.164D+00-0.143D+00 0.179D+00 0.102D+01
 Coeff:     -0.230D-03 0.328D-02-0.623D-02-0.234D-01-0.310D-01 0.279D-01
 Coeff:      0.140D+00-0.683D-02-0.164D+00-0.143D+00 0.179D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.70D-08 MaxDP=2.54D-06 DE=-3.94D-10 OVMax= 8.62D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.57D-08    CP:  1.00D+00  1.05D+00  9.84D-01  1.20D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.45D+00  1.52D+00
 E= -2901.20013999482     Delta-E=       -0.000000000201 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20013999482     IErMin=13 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-11 BMatP= 1.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.859D-04 0.354D-03 0.358D-02 0.759D-02-0.486D-02-0.555D-01
 Coeff-Com: -0.191D-01 0.617D-01 0.869D-01-0.658D-01-0.655D+00-0.246D-01
 Coeff-Com:  0.166D+01
 Coeff:     -0.859D-04 0.354D-03 0.358D-02 0.759D-02-0.486D-02-0.555D-01
 Coeff:     -0.191D-01 0.617D-01 0.869D-01-0.658D-01-0.655D+00-0.246D-01
 Coeff:      0.166D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.15D-08 MaxDP=4.53D-06 DE=-2.01D-10 OVMax= 1.29D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.73D-08    CP:  1.00D+00  1.05D+00  9.83D-01  1.20D+00  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.60D+00  2.23D+00  2.59D+00
 E= -2901.20013999503     Delta-E=       -0.000000000210 Rises=F Damp=F
 DIIS: error= 8.40D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20013999503     IErMin=14 ErrMin= 8.40D-07
 ErrMax= 8.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-11 BMatP= 7.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-03-0.365D-02 0.837D-02 0.297D-01 0.346D-01-0.545D-01
 Coeff-Com: -0.174D+00 0.328D-01 0.233D+00 0.143D+00-0.516D+00-0.126D+01
 Coeff-Com:  0.734D+00 0.179D+01
 Coeff:      0.224D-03-0.365D-02 0.837D-02 0.297D-01 0.346D-01-0.545D-01
 Coeff:     -0.174D+00 0.328D-01 0.233D+00 0.143D+00-0.516D+00-0.126D+01
 Coeff:      0.734D+00 0.179D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.03D-08 MaxDP=7.98D-06 DE=-2.10D-10 OVMax= 2.32D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.35D-08    CP:  1.00D+00  1.05D+00  9.82D-01  1.20D+00  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  2.62D+00
 E= -2901.20013999526     Delta-E=       -0.000000000237 Rises=F Damp=F
 DIIS: error= 3.70D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20013999526     IErMin=15 ErrMin= 3.70D-07
 ErrMax= 3.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 4.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-03-0.235D-02 0.306D-02 0.137D-01 0.232D-01-0.218D-02
 Coeff-Com: -0.944D-01-0.127D-01 0.929D-01 0.119D+00 0.292D-01-0.718D+00
 Coeff-Com: -0.406D+00 0.103D+01 0.926D+00
 Coeff:      0.176D-03-0.235D-02 0.306D-02 0.137D-01 0.232D-01-0.218D-02
 Coeff:     -0.944D-01-0.127D-01 0.929D-01 0.119D+00 0.292D-01-0.718D+00
 Coeff:     -0.406D+00 0.103D+01 0.926D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.05D-08 MaxDP=4.52D-06 DE=-2.37D-10 OVMax= 1.34D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.00D+00  1.05D+00  9.82D-01  1.20D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
 E= -2901.20013999539     Delta-E=       -0.000000000127 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20013999539     IErMin=16 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-12 BMatP= 1.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.941D-05 0.327D-03-0.150D-02-0.428D-02-0.245D-02 0.170D-01
 Coeff-Com:  0.196D-01-0.156D-01-0.392D-01-0.700D-03 0.173D+00 0.128D+00
 Coeff-Com: -0.367D+00-0.186D+00 0.322D+00 0.956D+00
 Coeff:     -0.941D-05 0.327D-03-0.150D-02-0.428D-02-0.245D-02 0.170D-01
 Coeff:      0.196D-01-0.156D-01-0.392D-01-0.700D-03 0.173D+00 0.128D+00
 Coeff:     -0.367D+00-0.186D+00 0.322D+00 0.956D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=1.47D-06 DE=-1.27D-10 OVMax= 4.67D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.13D-09    CP:  1.00D+00  1.05D+00  9.82D-01  1.20D+00  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.87D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.39D+00
 E= -2901.20013999535     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 6.72D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2901.20013999539     IErMin=17 ErrMin= 6.72D-08
 ErrMax= 6.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 3.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.242D-04 0.410D-03-0.971D-03-0.331D-02-0.373D-02 0.711D-02
 Coeff-Com:  0.192D-01-0.476D-02-0.270D-01-0.148D-01 0.680D-01 0.141D+00
 Coeff-Com: -0.103D+00-0.201D+00 0.191D-01 0.392D+00 0.711D+00
 Coeff:     -0.242D-04 0.410D-03-0.971D-03-0.331D-02-0.373D-02 0.711D-02
 Coeff:      0.192D-01-0.476D-02-0.270D-01-0.148D-01 0.680D-01 0.141D+00
 Coeff:     -0.103D+00-0.201D+00 0.191D-01 0.392D+00 0.711D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.66D-09 MaxDP=2.82D-07 DE= 4.27D-11 OVMax= 7.35D-07

 Error on total polarization charges =  0.01185
 SCF Done:  E(UBHandHLYP) =  -2901.20014000     A.U. after   17 cycles
            NFock= 17  Conv=0.27D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918284322D+03 PE=-1.071998037768D+04 EE= 2.989347154046D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Fri Mar  5 01:17:02 2021, MaxMem=   805306368 cpu:      4659.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 Leave Link  701 at Fri Mar  5 01:17:10 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Mar  5 01:17:10 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Mar  5 01:19:27 2021, MaxMem=   805306368 cpu:       546.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.05144808D+00-6.11999325D+00 2.46917917D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000090777   -0.000014809    0.000056548
      2        6           0.000069438    0.000173071   -0.000128345
      3        1           0.000034698    0.000004496   -0.000077527
      4        1          -0.000006288   -0.000009080   -0.000067092
      5        1          -0.000049799    0.000002462   -0.000019932
      6        1           0.000025920   -0.000044557    0.000051953
      7        6          -0.000022502    0.000004551   -0.000031410
      8        6           0.000043030    0.000113513    0.000076828
      9        1          -0.000021421   -0.000005027   -0.000002840
     10        1          -0.000015599    0.000023648   -0.000000413
     11        1           0.000002908    0.000014423   -0.000020051
     12        6          -0.000240352   -0.000329333   -0.000111178
     13        7           0.000080108   -0.000144407   -0.000072640
     14        1           0.000027207   -0.000003240    0.000014577
     15        8           0.000179231    0.000180300    0.000062330
     16        1           0.000014611   -0.000016693   -0.000004576
     17        8           0.000034982    0.000244569    0.000041738
     18       29          -0.000006600   -0.000035052   -0.000028989
     19       17           0.000009435    0.000030682    0.000027032
     20        8          -0.000199019    0.000261069    0.000085343
     21        8          -0.000142244    0.000185130    0.000007907
     22        1           0.000029196   -0.000143549    0.000072908
     23        1          -0.000004217    0.000030634   -0.000003070
     24        1          -0.000036230   -0.000014851    0.000029813
     25        1           0.000034543   -0.000136291    0.000016423
     26        1           0.000036136   -0.000105482   -0.000061673
     27        1           0.000128204   -0.000052953   -0.000071236
     28        7          -0.000035879   -0.000213381   -0.000018746
     29        6           0.000166069   -0.000118098    0.000156615
     30        8          -0.000055908   -0.000006550   -0.000112068
     31        8           0.000019818    0.000135314    0.000227384
     32        1          -0.000022169   -0.000118049   -0.000183436
     33        1           0.000003691   -0.000025188    0.000048016
     34        1           0.000043841    0.000074213   -0.000000029
     35        1          -0.000034063    0.000058515    0.000039836
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000329333 RMS     0.000096570
 Leave Link  716 at Fri Mar  5 01:19:27 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000227170 RMS     0.000058831
 Search for a local minimum.
 Step number  37 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .58831D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     26   29   30   31   32
                                                     33   34   35   36   37
 DE= -5.34D-06 DEPred=-3.76D-06 R= 1.42D+00
 TightC=F SS=  1.41D+00  RLast= 2.76D-02 DXNew= 1.4142D-01 8.2721D-02
 Trust test= 1.42D+00 RLast= 2.76D-02 DXMaxT set to 8.41D-02
 ITU=  1  1 -1  1 -1  1 -1  0  0 -1 -1  0 -1  0 -1  0  0 -1  0  0
 ITU=  0  0  0  0  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00127   0.00269   0.00355   0.00432   0.00464
     Eigenvalues ---    0.00508   0.00702   0.00753   0.00984   0.01260
     Eigenvalues ---    0.01453   0.01742   0.01932   0.02108   0.02650
     Eigenvalues ---    0.02724   0.02816   0.03148   0.03708   0.03957
     Eigenvalues ---    0.04217   0.04323   0.04766   0.05093   0.05255
     Eigenvalues ---    0.05458   0.05496   0.05591   0.05614   0.05784
     Eigenvalues ---    0.05939   0.06139   0.06618   0.07121   0.08075
     Eigenvalues ---    0.09010   0.09174   0.10014   0.11286   0.11733
     Eigenvalues ---    0.11973   0.12723   0.12921   0.13198   0.14064
     Eigenvalues ---    0.14912   0.15582   0.15796   0.15838   0.16007
     Eigenvalues ---    0.16019   0.16040   0.16131   0.16410   0.16506
     Eigenvalues ---    0.16676   0.17025   0.17277   0.17971   0.18582
     Eigenvalues ---    0.18889   0.20135   0.20505   0.23946   0.24888
     Eigenvalues ---    0.25046   0.27628   0.28715   0.30223   0.30581
     Eigenvalues ---    0.32317   0.34759   0.34835   0.35226   0.35402
     Eigenvalues ---    0.35432   0.35566   0.35590   0.35664   0.35775
     Eigenvalues ---    0.36314   0.40196   0.44908   0.45632   0.45817
     Eigenvalues ---    0.46178   0.46869   0.54589   0.56233   0.56247
     Eigenvalues ---    0.56464   0.56550   0.58136   0.64491   0.68353
     Eigenvalues ---    0.82364   1.03042   1.05101   1.43256
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-1.22757220D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.78D-05 SmlDif=  1.00D-05
 RMS Error=  0.1715252564D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.37826   -0.22526   -0.05849   -0.07778   -0.01673
 Iteration  1 RMS(Cart)=  0.00477619 RMS(Int)=  0.00001029
 Iteration  2 RMS(Cart)=  0.00002861 RMS(Int)=  0.00000637
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000637
 ITry= 1 IFail=0 DXMaxC= 2.12D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87283   0.00012   0.00001   0.00017   0.00018   2.87301
    R2        2.04722  -0.00006  -0.00002  -0.00007  -0.00009   2.04714
    R3        2.04624   0.00005  -0.00003   0.00012   0.00009   2.04633
    R4        2.04829  -0.00001   0.00000   0.00003   0.00004   2.04833
    R5        2.05029   0.00001  -0.00001   0.00001  -0.00001   2.05028
    R6        2.81458   0.00006   0.00000  -0.00022  -0.00022   2.81437
    R7        2.86184   0.00002   0.00000  -0.00001  -0.00001   2.86183
    R8        2.87795   0.00000   0.00000   0.00010   0.00010   2.87805
    R9        2.05027  -0.00001  -0.00001  -0.00001  -0.00002   2.05024
   R10        2.05007   0.00000   0.00000   0.00003   0.00003   2.05010
   R11        2.04715   0.00000   0.00000   0.00000   0.00000   2.04715
   R12        2.87116  -0.00002   0.00001   0.00029   0.00030   2.87146
   R13        2.77878   0.00007   0.00002   0.00004   0.00006   2.77884
   R14        2.05370   0.00001  -0.00002   0.00002   0.00001   2.05371
   R15        2.47906   0.00021   0.00003   0.00015   0.00017   2.47924
   R16        2.27297  -0.00023   0.00001  -0.00020  -0.00019   2.27279
   R17        3.85200   0.00000   0.00001  -0.00030  -0.00029   3.85171
   R18        1.91038   0.00000   0.00002   0.00002   0.00004   1.91042
   R19        1.90626   0.00002   0.00001   0.00006   0.00007   1.90633
   R20        1.80664  -0.00003   0.00001  -0.00009  -0.00008   1.80655
   R21        4.27351  -0.00002   0.00016   0.00008   0.00024   4.27375
   R22        3.92920  -0.00007  -0.00039  -0.00087  -0.00126   3.92794
   R23        3.93764  -0.00007  -0.00048  -0.00115  -0.00163   3.93601
   R24        1.80722   0.00007   0.00004   0.00014   0.00018   1.80740
   R25        1.80663  -0.00016   0.00006  -0.00018  -0.00012   1.80651
   R26        1.80569   0.00010  -0.00001   0.00013   0.00012   1.80581
   R27        1.81333  -0.00011  -0.00005  -0.00007  -0.00012   1.81321
   R28        3.82650  -0.00004   0.00303   0.00051   0.00354   3.83004
   R29        1.91764   0.00002   0.00002  -0.00002   0.00000   1.91764
   R30        1.91904   0.00009   0.00003   0.00001   0.00004   1.91908
   R31        1.91888  -0.00004   0.00000  -0.00007  -0.00008   1.91880
   R32        2.26228  -0.00011   0.00008  -0.00017  -0.00010   2.26218
   R33        2.48502  -0.00003  -0.00001   0.00003   0.00002   2.48504
   R34        1.80997   0.00013   0.00001   0.00020   0.00020   1.81017
    A1        1.91282   0.00006   0.00001   0.00044   0.00045   1.91327
    A2        1.92590   0.00001  -0.00002  -0.00002  -0.00004   1.92586
    A3        1.94500   0.00004  -0.00007   0.00006  -0.00001   1.94499
    A4        1.87450  -0.00004   0.00008  -0.00035  -0.00028   1.87422
    A5        1.90816  -0.00005   0.00001  -0.00017  -0.00016   1.90800
    A6        1.89598  -0.00003   0.00000   0.00003   0.00003   1.89601
    A7        1.92938   0.00000   0.00023   0.00009   0.00032   1.92970
    A8        1.92816   0.00005  -0.00019   0.00051   0.00032   1.92848
    A9        1.98646   0.00003  -0.00070   0.00045  -0.00025   1.98621
   A10        1.85789  -0.00004   0.00027  -0.00075  -0.00048   1.85741
   A11        1.89013  -0.00003   0.00040  -0.00065  -0.00026   1.88987
   A12        1.86628  -0.00001   0.00007   0.00026   0.00032   1.86660
   A13        1.94401  -0.00002   0.00003  -0.00006  -0.00002   1.94399
   A14        1.95504   0.00000   0.00002   0.00009   0.00011   1.95515
   A15        1.90468   0.00002   0.00000   0.00011   0.00012   1.90479
   A16        1.89656   0.00002  -0.00003   0.00012   0.00009   1.89665
   A17        1.89729   0.00000  -0.00002  -0.00007  -0.00009   1.89720
   A18        1.86377  -0.00001  -0.00001  -0.00021  -0.00021   1.86356
   A19        1.99096   0.00000  -0.00001   0.00025   0.00023   1.99119
   A20        1.96540  -0.00004   0.00001  -0.00012  -0.00011   1.96529
   A21        1.90964   0.00001  -0.00009   0.00024   0.00016   1.90980
   A22        1.88157   0.00002   0.00005  -0.00059  -0.00054   1.88104
   A23        1.83530  -0.00001   0.00003   0.00012   0.00015   1.83545
   A24        1.87308   0.00002   0.00002   0.00011   0.00013   1.87321
   A25        2.06528  -0.00010  -0.00017   0.00003  -0.00013   2.06515
   A26        2.13055  -0.00003  -0.00001  -0.00002  -0.00002   2.13053
   A27        2.08686   0.00013   0.00015  -0.00004   0.00011   2.08698
   A28        1.99512   0.00021  -0.00002   0.00008   0.00006   1.99517
   A29        1.91446  -0.00006  -0.00008  -0.00009  -0.00018   1.91428
   A30        1.90759  -0.00005   0.00012   0.00002   0.00014   1.90773
   A31        1.82754   0.00000   0.00018   0.00080   0.00098   1.82851
   A32        1.96231  -0.00013  -0.00015  -0.00081  -0.00096   1.96135
   A33        1.84933   0.00003  -0.00005   0.00005   0.00000   1.84933
   A34        1.97543   0.00005   0.00010  -0.00002   0.00008   1.97551
   A35        1.55140  -0.00007   0.00043  -0.00014   0.00030   1.55170
   A36        1.51787   0.00015   0.00074   0.00108   0.00182   1.51969
   A37        1.58593  -0.00001  -0.00070  -0.00057  -0.00127   1.58466
   A38        1.63507  -0.00007  -0.00056  -0.00050  -0.00106   1.63401
   A39        1.94086  -0.00017  -0.00091  -0.00183  -0.00274   1.93812
   A40        2.09036   0.00006  -0.00021  -0.00017  -0.00038   2.08997
   A41        1.86212   0.00009  -0.00010   0.00090   0.00080   1.86293
   A42        1.99397  -0.00014  -0.00019  -0.00170  -0.00189   1.99207
   A43        1.98026   0.00005  -0.00068   0.00014  -0.00055   1.97972
   A44        1.86384   0.00005   0.00002  -0.00020  -0.00019   1.86366
   A45        2.58760  -0.00001  -0.00008   0.00088   0.00080   2.58841
   A46        1.93133   0.00005  -0.00014   0.00034   0.00020   1.93154
   A47        1.95136  -0.00003  -0.00017  -0.00021  -0.00038   1.95098
   A48        1.94983   0.00007   0.00018   0.00019   0.00037   1.95020
   A49        1.88027   0.00000   0.00003  -0.00007  -0.00004   1.88023
   A50        1.88170  -0.00006   0.00000  -0.00018  -0.00018   1.88151
   A51        1.86589  -0.00003   0.00010  -0.00009   0.00002   1.86591
   A52        2.12820   0.00011   0.00004   0.00055   0.00058   2.12879
   A53        2.05264  -0.00010  -0.00012  -0.00029  -0.00041   2.05223
   A54        2.10233  -0.00001   0.00008  -0.00026  -0.00018   2.10215
   A55        1.98950   0.00002  -0.00012  -0.00055  -0.00071   1.98879
   A56        2.25834  -0.00016  -0.00059  -0.00151  -0.00214   2.25620
   A57        2.01016   0.00013  -0.00067   0.00101   0.00029   2.01045
   A58        3.15294   0.00008   0.00018   0.00058   0.00076   3.15370
   A59        3.22100  -0.00007  -0.00126  -0.00107  -0.00233   3.21868
   A60        3.06853   0.00003   0.00008   0.00109   0.00117   3.06969
   A61        3.04776  -0.00003   0.00101   0.00032   0.00134   3.04910
    D1        1.04124  -0.00002   0.00038  -0.00275  -0.00237   1.03887
    D2       -1.01063   0.00001   0.00002  -0.00220  -0.00217  -1.01281
    D3       -3.11032  -0.00003   0.00056  -0.00321  -0.00265  -3.11297
    D4       -1.01951  -0.00001   0.00029  -0.00257  -0.00228  -1.02179
    D5       -3.07139   0.00001  -0.00006  -0.00202  -0.00208  -3.07347
    D6        1.11211  -0.00003   0.00048  -0.00303  -0.00256   1.10955
    D7       -3.12747  -0.00001   0.00035  -0.00263  -0.00228  -3.12975
    D8        1.10384   0.00001  -0.00001  -0.00208  -0.00209   1.10176
    D9       -0.99585  -0.00003   0.00054  -0.00310  -0.00256  -0.99841
   D10        1.09559  -0.00001  -0.00115   0.00041  -0.00074   1.09485
   D11       -1.00041  -0.00002  -0.00099   0.00041  -0.00058  -1.00099
   D12       -3.09079  -0.00001  -0.00113   0.00054  -0.00059  -3.09139
   D13       -0.99978  -0.00002  -0.00148   0.00047  -0.00101  -1.00080
   D14       -3.09579  -0.00002  -0.00132   0.00047  -0.00085  -3.09664
   D15        1.09702  -0.00001  -0.00146   0.00060  -0.00086   1.09615
   D16       -3.01732   0.00004  -0.00209   0.00145  -0.00064  -3.01796
   D17        1.16986   0.00004  -0.00193   0.00146  -0.00048   1.16938
   D18       -0.92052   0.00005  -0.00207   0.00158  -0.00049  -0.92101
   D19        2.08325   0.00001   0.00043   0.00109   0.00152   2.08477
   D20       -1.06485   0.00002   0.00099  -0.00036   0.00064  -1.06422
   D21       -2.04679   0.00001   0.00054   0.00103   0.00156  -2.04523
   D22        1.08829   0.00002   0.00110  -0.00042   0.00068   1.08897
   D23       -0.05091  -0.00006   0.00107  -0.00003   0.00104  -0.04986
   D24        3.08417  -0.00005   0.00164  -0.00148   0.00016   3.08433
   D25        1.01555   0.00000   0.00037  -0.00011   0.00026   1.01581
   D26       -1.13626   0.00001   0.00031   0.00059   0.00090  -1.13536
   D27        3.06553   0.00000   0.00034   0.00036   0.00070   3.06623
   D28       -1.11273   0.00000   0.00037  -0.00029   0.00008  -1.11264
   D29        3.01865   0.00000   0.00031   0.00041   0.00072   3.01937
   D30        0.93726  -0.00001   0.00034   0.00019   0.00052   0.93778
   D31        3.11040   0.00000   0.00037  -0.00016   0.00021   3.11060
   D32        0.95859   0.00001   0.00030   0.00054   0.00084   0.95943
   D33       -1.12280   0.00000   0.00033   0.00031   0.00065  -1.12216
   D34        0.75371   0.00002  -0.00063  -0.00018  -0.00080   0.75291
   D35       -2.42179   0.00002  -0.00127  -0.00098  -0.00225  -2.42405
   D36        2.95031  -0.00001  -0.00059  -0.00062  -0.00121   2.94910
   D37       -0.22520  -0.00002  -0.00123  -0.00143  -0.00266  -0.22785
   D38       -1.33859   0.00002  -0.00053  -0.00070  -0.00123  -1.33982
   D39        1.76909   0.00001  -0.00118  -0.00150  -0.00268   1.76640
   D40        2.76811   0.00007   0.00087   0.00196   0.00283   2.77093
   D41        0.72200  -0.00002   0.00071   0.00096   0.00167   0.72367
   D42       -1.29851   0.00001   0.00075   0.00095   0.00170  -1.29681
   D43        0.55649   0.00008   0.00084   0.00217   0.00301   0.55950
   D44       -1.48962  -0.00001   0.00068   0.00118   0.00186  -1.48776
   D45        2.77306   0.00002   0.00072   0.00117   0.00188   2.77494
   D46       -1.41254   0.00007   0.00078   0.00226   0.00304  -1.40950
   D47        2.82454  -0.00002   0.00062   0.00127   0.00188   2.82643
   D48        0.80403   0.00001   0.00066   0.00125   0.00191   0.80594
   D49       -0.03940  -0.00001  -0.00018  -0.00035  -0.00054  -0.03993
   D50        3.13524   0.00000   0.00045   0.00043   0.00088   3.13611
   D51        1.10007  -0.00001  -0.00110  -0.00044  -0.00154   1.09853
   D52       -2.14091  -0.00002   0.00001   0.00004   0.00004  -2.14086
   D53       -3.08773   0.00004  -0.00109   0.00003  -0.00107  -3.08879
   D54       -0.04552   0.00002   0.00002   0.00050   0.00052  -0.04500
   D55       -1.08798   0.00001  -0.00112   0.00015  -0.00097  -1.08895
   D56        1.95423  -0.00001  -0.00001   0.00063   0.00062   1.95484
   D57       -2.93437  -0.00001  -0.00340  -0.00125  -0.00465  -2.93902
   D58        1.16320  -0.00003  -0.00218  -0.00063  -0.00281   1.16039
   D59        0.13351   0.00001  -0.00333  -0.00023  -0.00356   0.12996
   D60       -2.05210  -0.00001  -0.00212   0.00040  -0.00172  -2.05382
   D61       -0.53718   0.00003  -0.00102   0.00221   0.00119  -0.53599
   D62        1.61646   0.00000  -0.00207   0.00033  -0.00174   1.61471
   D63       -2.71265   0.00003   0.00025   0.00288   0.00313  -2.70952
   D64       -0.55902   0.00000  -0.00080   0.00100   0.00020  -0.55881
   D65        2.40650   0.00003   0.00219   0.00325   0.00544   2.41194
   D66       -1.73447   0.00003   0.00150   0.00172   0.00323  -1.73124
   D67       -0.66203   0.00001   0.00211   0.00217   0.00428  -0.65775
   D68        1.48019   0.00000   0.00142   0.00064   0.00206   1.48225
   D69        0.18834   0.00010   0.00323   0.00432   0.00756   0.19590
   D70        2.40083  -0.00001   0.00252   0.00206   0.00458   2.40541
   D71       -0.11021   0.00001  -0.00634  -0.00740  -0.01373  -0.12394
   D72       -2.99779   0.00000   0.00099  -0.00242  -0.00144  -2.99923
   D73       -2.96303   0.00001   0.00294   0.00316   0.00610  -2.95692
   D74       -0.03769  -0.00003  -0.00330  -0.00143  -0.00473  -0.04242
   D75        0.17215   0.00002   0.00350   0.00174   0.00524   0.17739
   D76        3.09749  -0.00002  -0.00275  -0.00285  -0.00560   3.09189
         Item               Value     Threshold  Converged?
 Maximum Force            0.000227     0.000450     YES
 RMS     Force            0.000059     0.000300     YES
 Maximum Displacement     0.021236     0.001800     NO 
 RMS     Displacement     0.004778     0.001200     NO 
 Predicted change in Energy=-2.496388D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Mar  5 01:19:27 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.871714    1.502457   -0.467577
      2          6           0       -4.109416    0.357007    0.179147
      3          1           0       -5.854472    1.584412   -0.019243
      4          1           0       -5.012962    1.311611   -1.524101
      5          1           0       -4.345631    2.443190   -0.352876
      6          1           0       -4.642183   -0.578680    0.045751
      7          6           0        3.108073    2.877438   -0.477963
      8          6           0        2.512364    1.670525    0.234785
      9          1           0        3.249389    2.682141   -1.535787
     10          1           0        4.059525    3.174187   -0.049457
     11          1           0        2.438336    3.721650   -0.367040
     12          6           0        3.345053    0.405290    0.113411
     13          7           0        1.151013    1.357818   -0.224888
     14          1           0        2.455572    1.872253    1.301162
     15          8           0        4.645495    0.499619    0.258946
     16          1           0        4.944564    1.396846    0.398412
     17          8           0        2.845382   -0.672466   -0.074401
     18         29           0        0.560865   -0.558372    0.141655
     19         17           0        0.065220   -2.725982    0.554564
     20          8           0        0.734589   -0.180101    2.178124
     21          8           0        0.236297   -0.737298   -1.907953
     22          1           0        0.529247   -1.567782   -2.278951
     23          1           0        1.100193    1.455310   -1.229843
     24          1           0        0.507385    2.036745    0.152539
     25          1           0       -0.683557   -0.630761   -2.159294
     26          1           0        0.682804   -0.990383    2.683626
     27          1           0        0.143556    0.443823    2.596774
     28          7           0       -3.995153    0.570659    1.648605
     29          6           0       -2.702118    0.182315   -0.352307
     30          8           0       -1.741175    0.275596    0.355453
     31          8           0       -2.563550   -0.087348   -1.631907
     32          1           0       -3.382562   -0.186992   -2.118597
     33          1           0       -4.912789    0.578947    2.081772
     34          1           0       -3.542085    1.452882    1.867051
     35          1           0       -3.448435   -0.160216    2.093499
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520331   0.000000
     3  H    1.083297   2.142686   0.000000
     4  H    1.082873   2.151445   1.745610   0.000000
     5  H    1.083927   2.165872   1.767883   1.759991   0.000000
     6  H    2.155765   1.084963   2.480491   2.484977   3.062441
     7  C    8.097387   7.673103   9.066948   8.336511   7.467390
     8  C    7.419311   6.751029   8.371134   7.736474   6.926359
     9  H    8.275569   7.905647   9.294364   8.375257   7.690299
    10  H    9.095963   8.644094  10.040699   9.378368   8.442338
    11  H    7.640141   7.381883   8.570846   7.916370   6.903395
    12  C    8.310030   7.454916   9.275731   8.565003   7.969761
    13  N    6.029350   5.370007   7.012164   6.299577   5.604240
    14  H    7.546808   6.830370   8.419213   8.004713   7.022690
    15  O    9.597436   8.756436  10.559520   9.855170   9.219118
    16  H    9.854968   9.116133  10.808737  10.141777   9.379072
    17  O    8.027356   7.035148   8.987992   8.233575   7.841908
    18  Cu   5.842183   4.759291   6.765646   6.110575   5.773010
    19  Cl   6.580106   5.203206   7.345169   6.812558   6.855611
    20  O    6.423502   5.267711   7.166426   6.997572   6.252700
    21  O    5.760465   4.943552   6.786385   5.648016   5.790322
    22  H    6.471308   5.591445   7.469570   6.291008   6.600159
    23  H    6.020544   5.507408   7.060424   6.121919   5.603747
    24  H    5.441021   4.912950   6.380230   5.814737   4.896162
    25  H    4.995316   4.263860   6.018735   4.787486   5.111077
    26  H    6.855436   5.572544   7.528018   7.446200   6.804038
    27  H    5.971925   4.892875   6.642351   6.657653   5.731553
    28  N    2.472819   1.489298   2.695641   3.413357   2.763174
    29  C    2.542284   1.514414   3.466143   2.826378   2.795119
    30  O    3.461624   2.376189   4.332737   3.912881   3.461702
    31  O    3.034924   2.422204   4.028106   2.822823   3.348934
    32  H    2.792432   2.470603   3.695335   2.292911   3.311062
    33  H    2.711778   2.077173   2.512368   3.680917   3.118426
    34  H    2.687166   2.090891   2.987062   3.699101   2.560170
    35  H    3.368875   2.090254   3.646426   4.207262   3.683400
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.502087   0.000000
     8  C    7.502146   1.522997   0.000000
     9  H    8.683957   1.084943   2.168293   0.000000
    10  H    9.476961   1.084869   2.176121   1.762841   0.000000
    11  H    8.294394   1.083303   2.138876   1.761918   1.740353
    12  C    8.047901   2.552920   1.519513   2.813015   2.864225
    13  N    6.114277   2.490658   1.470497   2.806327   3.433572
    14  H    7.613228   2.145097   1.086776   3.055216   2.468171
    15  O    9.352493   2.925872   2.433485   3.151758   2.755320
    16  H    9.794528   2.516522   2.453012   2.875191   2.035392
    17  O    7.489116   3.582413   2.386650   3.681339   4.033796
    18  Cu   5.203971   4.321688   2.963950   4.532427   5.119487
    19  Cl   5.198984   6.459364   5.041830   6.614855   7.150617
    20  O    5.797892   4.694333   3.218985   5.320693   5.221931
    21  O    5.257536   4.833041   3.945810   4.572723   5.776747
    22  H    5.755540   5.445538   4.553927   5.100325   6.318211
    23  H    6.224076   2.572811   2.045893   2.493544   3.620152
    24  H    5.776668   2.804974   2.039810   3.284139   3.735275
    25  H    4.531628   5.432383   4.608844   5.179975   6.436294
    26  H    5.956792   5.553163   4.052721   6.154530   6.017943
    27  H    5.518743   4.915776   3.563010   5.633322   5.458227
    28  N    2.075757   7.765265   6.749546   8.190366   8.633633
    29  C    2.121653   6.406075   5.454381   6.562788   7.400192
    30  O    3.039991   5.565912   4.478056   5.854398   6.497223
    31  O    2.716000   6.502987   5.686788   6.439687   7.550290
    32  H    2.534653   7.362796   6.613542   7.249440   8.423986
    33  H    2.357692   8.727516   7.728894   9.172312   9.580179
    34  H    2.941869   7.193960   6.274394   7.695096   8.026230
    35  H    2.406952   7.669913   6.506732   8.130901   8.489993
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471486   0.000000
    13  N    2.695387   2.415692   0.000000
    14  H    2.490675   2.086603   2.072522   0.000000
    15  O    3.955363   1.311955   3.630703   2.786773   0.000000
    16  H    3.503114   1.903376   3.844614   2.689991   0.955987
    17  O    4.422621   1.202707   2.648695   2.918856   2.173777
    18  Cu   4.701303   2.946378   2.038237   3.292766   4.221054
    19  Cl   6.932027   4.555962   4.296966   5.235930   5.609885
    20  O    4.960269   3.379385   2.883239   2.818333   4.409132
    21  O    5.206305   3.880179   2.838824   4.693971   5.066206
    22  H    5.939539   4.188696   3.628347   5.325578   5.259141
    23  H    2.769721   2.818913   1.010951   2.901186   3.962197
    24  H    2.614850   3.273460   1.008786   2.267559   4.415658
    25  H    5.648174   4.740073   3.325961   5.300374   5.960238
    26  H    5.881472   3.954931   3.767323   3.639863   4.878740
    27  H    4.979393   4.051932   3.132432   3.010721   5.073066
    28  N    7.441864   7.500853   5.532867   6.589895   8.751971
    29  C    6.241104   6.069176   4.030467   5.673766   7.379819
    30  O    5.464942   5.093636   3.142093   4.588722   6.391326
    31  O    6.413050   6.180649   4.226840   6.134697   7.475973
    32  H    7.226915   7.112909   5.150328   7.072415   8.400824
    33  H    8.361357   8.490970   6.534295   7.521618   9.730867
    34  H    6.775242   7.183688   5.139106   6.038873   8.398284
    35  H    7.468414   7.098734   5.369755   6.294126   8.325423
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985325   0.000000
    18  Cu   4.806830   2.297545   0.000000
    19  Cl   6.389843   3.513094   2.261569   0.000000
    20  O    4.835082   3.125977   2.078575   3.092817   0.000000
    21  O    5.660536   3.189584   2.082847   3.169878   4.153888
    22  H    5.954185   3.320559   2.622830   3.096055   4.672616
    23  H    4.175382   2.984654   2.495354   4.662454   3.797693
    24  H    4.489820   3.585743   2.595690   4.800073   3.011481
    25  H    6.506058   4.099016   2.616906   3.509366   4.585568
    26  H    5.392928   3.519166   2.581302   2.815425   0.956437
    27  H    5.365699   3.959941   2.684427   3.771528   0.955965
    28  N    9.064442   7.162892   4.929798   5.343351   4.818142
    29  C    7.778844   5.619843   3.382259   4.115673   4.283151
    30  O    6.779244   4.703201   2.457764   3.508872   3.107925
    31  O    7.918131   5.659040   3.623445   4.318967   5.040105
    32  H    8.842223   6.572801   4.560404   5.047719   5.950865
    33  H   10.033447   8.148885   5.917638   6.167293   5.698976
    34  H    8.612970   7.006145   4.884295   5.674344   4.588393
    35  H    8.702884   6.676400   4.476909   4.614894   4.183928
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955596   0.000000
    23  H    2.452280   3.250491   0.000000
    24  H    3.466184   4.348015   1.612597   0.000000
    25  H    0.959507   1.537277   2.897815   3.725386   0.000000
    26  H    4.620176   4.998413   4.633667   3.949769   5.044814
    27  H    4.657919   5.288478   4.072008   2.940077   4.945607
    28  N    5.680231   6.361510   5.918667   4.965930   5.187501
    29  C    3.449638   4.149279   4.104650   3.740947   2.828583
    30  O    3.171649   3.936108   3.460962   2.863361   2.874716
    31  O    2.887521   3.489375   3.995555   4.138436   2.026772
    32  H    3.666517   4.151451   4.856144   5.023421   2.735547
    33  H    6.645562   7.296582   6.920315   5.935099   6.110355
    34  H    5.772670   6.549007   5.580457   4.436063   5.359497
    35  H    5.470091   6.076308   5.860422   4.923664   5.094332
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534692   0.000000
    28  N    5.038988   4.247826   0.000000
    29  C    4.695722   4.106498   2.413794   0.000000
    30  O    3.591485   2.933263   2.615286   1.197095   0.000000
    31  O    5.475227   5.048990   3.639261   1.315026   2.181199
    32  H    6.343027   5.921669   3.891158   1.928516   3.004840
    33  H    5.842575   5.084301   1.014770   3.311967   3.623718
    34  H    4.948336   3.890328   1.015533   2.691735   2.629488
    35  H    4.254946   3.677030   1.015387   2.579978   2.474969
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957903   0.000000
    33  H    4.444580   4.535566   0.000000
    34  H    3.946207   4.312775   1.639724   0.000000
    35  H    3.829750   4.212697   1.640376   1.631605   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.57D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.817296   -1.683891   -0.268705
      2          6           0        4.088725   -0.428046    0.182341
      3          1           0        5.794911   -1.724131    0.196250
      4          1           0        4.969333   -1.666417   -1.340709
      5          1           0        4.261160   -2.578250   -0.012319
      6          1           0        4.651466    0.458181   -0.091647
      7          6           0       -3.201911   -2.798779   -0.138233
      8          6           0       -2.571525   -1.513362    0.381225
      9          1           0       -3.332146   -2.768481   -1.214904
     10          1           0       -4.164229   -2.995037    0.322599
     11          1           0       -2.559764   -3.635013    0.110578
     12          6           0       -3.363156   -0.258239    0.054260
     13          7           0       -1.198870   -1.318796   -0.109004
     14          1           0       -2.526013   -1.546077    1.466554
     15          8           0       -4.666583   -0.288652    0.200479
     16          1           0       -4.994555   -1.143104    0.476624
     17          8           0       -2.828744    0.760645   -0.296145
     18         29           0       -0.549997    0.612276   -0.043142
     19         17           0        0.012175    2.801703    0.028023
     20          8           0       -0.744898    0.565306    2.025742
     21          8           0       -0.210584    0.455807   -2.092183
     22          1           0       -0.475386    1.225971   -2.592074
     23          1           0       -1.146584   -1.575022   -1.085546
     24          1           0       -0.578798   -1.949073    0.376704
     25          1           0        0.706570    0.282911   -2.314872
     26          1           0       -0.669776    1.443188    2.397833
     27          1           0       -0.175839   -0.002576    2.542996
     28          7           0        3.961054   -0.403749    1.665958
     29          6           0        2.690104   -0.296402   -0.383326
     30          8           0        1.723472   -0.247514    0.321139
     31          8           0        2.565981   -0.227754   -1.690680
     32          1           0        3.389950   -0.231169   -2.179191
     33          1           0        4.875983   -0.371679    2.103719
     34          1           0        3.479277   -1.226232    2.016270
     35          1           0        3.435740    0.404493    1.985020
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6018954      0.2190495      0.1950997
 Leave Link  202 at Fri Mar  5 01:19:27 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.2933725266 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2635
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     156
 GePol: Fraction of low-weight points (<1% of avg)   =       5.92%
 GePol: Cavity surface area                          =    349.466 Ang**2
 GePol: Cavity volume                                =    366.369 Ang**3
 Leave Link  301 at Fri Mar  5 01:19:27 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.84D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   540   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Mar  5 01:19:28 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Mar  5 01:19:28 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000239   -0.000038   -0.000323 Ang=   0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77626734118    
 Leave Link  401 at Fri Mar  5 01:19:39 2021, MaxMem=   805306368 cpu:        43.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20829675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for   2621.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.83D-15 for   1517    297.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.22D-15 for   2621.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.14D-12 for   1830   1782.
 E= -2901.20009166958    
 DIIS: error= 1.38D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20009166958     IErMin= 1 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 1.40D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=7.48D-05 MaxDP=9.69D-03              OVMax= 1.07D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.10D-05    CP:  1.00D+00
 E= -2901.20014037900     Delta-E=       -0.000048709417 Rises=F Damp=F
 DIIS: error= 3.57D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20014037900     IErMin= 2 ErrMin= 3.57D-05
 ErrMax= 3.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 1.40D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D+00 0.113D+01
 Coeff:     -0.126D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=2.07D-03 DE=-4.87D-05 OVMax= 3.09D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.90D-06    CP:  1.00D+00  1.03D+00
 E= -2901.20014211089     Delta-E=       -0.000001731893 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20014211089     IErMin= 3 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-07 BMatP= 3.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.548D-01 0.400D+00 0.655D+00
 Coeff:     -0.548D-01 0.400D+00 0.655D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.23D-06 MaxDP=4.76D-04 DE=-1.73D-06 OVMax= 8.74D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.53D-06    CP:  1.00D+00  1.04D+00  8.97D-01
 E= -2901.20014225832     Delta-E=       -0.000000147433 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20014225832     IErMin= 4 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 8.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-02-0.323D-01 0.339D+00 0.695D+00
 Coeff:     -0.154D-02-0.323D-01 0.339D+00 0.695D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.04D-07 MaxDP=1.57D-04 DE=-1.47D-07 OVMax= 5.53D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.63D-07    CP:  1.00D+00  1.04D+00  9.49D-01  9.79D-01
 E= -2901.20014231664     Delta-E=       -0.000000058313 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20014231664     IErMin= 5 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-08 BMatP= 2.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.403D-02-0.518D-01 0.108D+00 0.328D+00 0.611D+00
 Coeff:      0.403D-02-0.518D-01 0.108D+00 0.328D+00 0.611D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.84D-07 MaxDP=2.39D-05 DE=-5.83D-08 OVMax= 3.36D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.33D-07    CP:  1.00D+00  1.04D+00  9.64D-01  1.01D+00  9.89D-01
 E= -2901.20014233313     Delta-E=       -0.000000016499 Rises=F Damp=F
 DIIS: error= 9.62D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20014233313     IErMin= 6 ErrMin= 9.62D-06
 ErrMax= 9.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 3.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-02-0.123D-01-0.353D-01-0.348D-01 0.224D+00 0.856D+00
 Coeff:      0.176D-02-0.123D-01-0.353D-01-0.348D-01 0.224D+00 0.856D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.43D-07 MaxDP=1.93D-05 DE=-1.65D-08 OVMax= 4.99D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.63D-07    CP:  1.00D+00  1.04D+00  9.69D-01  1.06D+00  1.03D+00
                    CP:  1.67D+00
 E= -2901.20014235050     Delta-E=       -0.000000017370 Rises=F Damp=F
 DIIS: error= 8.86D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20014235050     IErMin= 7 ErrMin= 8.86D-06
 ErrMax= 8.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-09 BMatP= 1.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-02 0.187D-01-0.598D-01-0.152D+00-0.212D+00 0.316D+00
 Coeff-Com:  0.109D+01
 Coeff:     -0.113D-02 0.187D-01-0.598D-01-0.152D+00-0.212D+00 0.316D+00
 Coeff:      0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.78D-07 MaxDP=2.60D-05 DE=-1.74D-08 OVMax= 7.02D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.49D-07    CP:  1.00D+00  1.04D+00  9.70D-01  1.09D+00  1.21D+00
                    CP:  2.24D+00  1.96D+00
 E= -2901.20014237204     Delta-E=       -0.000000021533 Rises=F Damp=F
 DIIS: error= 7.61D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20014237204     IErMin= 8 ErrMin= 7.61D-06
 ErrMax= 7.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 9.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.282D-02 0.272D-01 0.126D-02-0.501D-01-0.375D+00-0.728D+00
 Coeff-Com:  0.544D+00 0.158D+01
 Coeff:     -0.282D-02 0.272D-01 0.126D-02-0.501D-01-0.375D+00-0.728D+00
 Coeff:      0.544D+00 0.158D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.32D-07 MaxDP=5.31D-05 DE=-2.15D-08 OVMax= 1.40D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.24D-07    CP:  1.00D+00  1.04D+00  9.63D-01  1.15D+00  1.42D+00
                    CP:  3.00D+00  3.00D+00  2.62D+00
 E= -2901.20014240559     Delta-E=       -0.000000033551 Rises=F Damp=F
 DIIS: error= 5.30D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20014240559     IErMin= 9 ErrMin= 5.30D-06
 ErrMax= 5.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-09 BMatP= 7.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-03-0.110D-01 0.684D-01 0.157D+00 0.910D-01-0.705D+00
 Coeff-Com: -0.106D+01 0.680D+00 0.178D+01
 Coeff:      0.148D-03-0.110D-01 0.684D-01 0.157D+00 0.910D-01-0.705D+00
 Coeff:     -0.106D+01 0.680D+00 0.178D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.31D-07 MaxDP=8.44D-05 DE=-3.36D-08 OVMax= 2.23D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.14D-07    CP:  1.00D+00  1.04D+00  9.60D-01  1.22D+00  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20014243583     Delta-E=       -0.000000030238 Rises=F Damp=F
 DIIS: error= 1.79D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20014243583     IErMin=10 ErrMin= 1.79D-06
 ErrMax= 1.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 3.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-02-0.173D-01 0.303D-01 0.953D-01 0.197D+00-0.907D-02
 Coeff-Com: -0.757D+00-0.334D+00 0.855D+00 0.938D+00
 Coeff:      0.127D-02-0.173D-01 0.303D-01 0.953D-01 0.197D+00-0.907D-02
 Coeff:     -0.757D+00-0.334D+00 0.855D+00 0.938D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.81D-07 MaxDP=3.96D-05 DE=-3.02D-08 OVMax= 1.03D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.95D-07    CP:  1.00D+00  1.04D+00  9.61D-01  1.25D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
 E= -2901.20014244029     Delta-E=       -0.000000004459 Rises=F Damp=F
 DIIS: error= 6.29D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20014244029     IErMin=11 ErrMin= 6.29D-07
 ErrMax= 6.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 1.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-03-0.133D-02-0.410D-02-0.436D-02 0.128D-01 0.916D-01
 Coeff-Com:  0.184D-01-0.120D+00-0.111D+00 0.124D+00 0.994D+00
 Coeff:      0.179D-03-0.133D-02-0.410D-02-0.436D-02 0.128D-01 0.916D-01
 Coeff:      0.184D-01-0.120D+00-0.111D+00 0.124D+00 0.994D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.26D-08 MaxDP=9.13D-06 DE=-4.46D-09 OVMax= 1.69D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.76D-08    CP:  1.00D+00  1.04D+00  9.59D-01  1.26D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.17D+00
 E= -2901.20014244061     Delta-E=       -0.000000000329 Rises=F Damp=F
 DIIS: error= 6.19D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20014244061     IErMin=12 ErrMin= 6.19D-07
 ErrMax= 6.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-11 BMatP= 1.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-03 0.244D-02-0.600D-02-0.164D-01-0.283D-01 0.285D-01
 Coeff-Com:  0.129D+00 0.209D-01-0.177D+00-0.117D+00 0.318D+00 0.846D+00
 Coeff:     -0.151D-03 0.244D-02-0.600D-02-0.164D-01-0.283D-01 0.285D-01
 Coeff:      0.129D+00 0.209D-01-0.177D+00-0.117D+00 0.318D+00 0.846D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.24D-08 MaxDP=2.41D-06 DE=-3.29D-10 OVMax= 4.85D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.00D+00  1.04D+00  9.58D-01  1.26D+00  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.22D+00  1.38D+00
 E= -2901.20014244078     Delta-E=       -0.000000000170 Rises=F Damp=F
 DIIS: error= 5.95D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20014244078     IErMin=13 ErrMin= 5.95D-07
 ErrMax= 5.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 5.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.876D-04 0.828D-03 0.779D-03-0.762D-04-0.860D-02-0.294D-01
 Coeff-Com:  0.383D-02 0.524D-01 0.171D-01-0.567D-01-0.323D+00 0.105D+00
 Coeff-Com:  0.124D+01
 Coeff:     -0.876D-04 0.828D-03 0.779D-03-0.762D-04-0.860D-02-0.294D-01
 Coeff:      0.383D-02 0.524D-01 0.171D-01-0.567D-01-0.323D+00 0.105D+00
 Coeff:      0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.18D-08 MaxDP=2.78D-06 DE=-1.70D-10 OVMax= 6.58D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00  1.04D+00  9.58D-01  1.26D+00  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.25D+00  1.76D+00  2.06D+00
 E= -2901.20014244086     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 5.21D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20014244086     IErMin=14 ErrMin= 5.21D-07
 ErrMax= 5.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 4.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-03-0.268D-02 0.705D-02 0.195D-01 0.303D-01-0.377D-01
 Coeff-Com: -0.153D+00-0.814D-02 0.208D+00 0.127D+00-0.474D+00-0.986D+00
 Coeff-Com:  0.352D+00 0.192D+01
 Coeff:      0.155D-03-0.268D-02 0.705D-02 0.195D-01 0.303D-01-0.377D-01
 Coeff:     -0.153D+00-0.814D-02 0.208D+00 0.127D+00-0.474D+00-0.986D+00
 Coeff:      0.352D+00 0.192D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.49D-08 MaxDP=6.04D-06 DE=-7.46D-11 OVMax= 1.50D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.97D-08    CP:  1.00D+00  1.04D+00  9.58D-01  1.26D+00  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.29D+00  2.44D+00  3.00D+00  3.00D+00
 E= -2901.20014244102     Delta-E=       -0.000000000164 Rises=F Damp=F
 DIIS: error= 3.47D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20014244102     IErMin=15 ErrMin= 3.47D-07
 ErrMax= 3.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 3.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-03-0.260D-02 0.391D-02 0.131D-01 0.289D-01 0.336D-02
 Coeff-Com: -0.104D+00-0.601D-01 0.123D+00 0.146D+00 0.632D-02-0.787D+00
 Coeff-Com: -0.999D+00 0.133D+01 0.130D+01
 Coeff:      0.188D-03-0.260D-02 0.391D-02 0.131D-01 0.289D-01 0.336D-02
 Coeff:     -0.104D+00-0.601D-01 0.123D+00 0.146D+00 0.632D-02-0.787D+00
 Coeff:     -0.999D+00 0.133D+01 0.130D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.13D-08 MaxDP=7.13D-06 DE=-1.64D-10 OVMax= 1.79D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.96D-08    CP:  1.00D+00  1.04D+00  9.58D-01  1.26D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.34D+00  3.00D+00  3.00D+00  3.00D+00  2.63D+00
 E= -2901.20014244109     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 1.36D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20014244109     IErMin=16 ErrMin= 1.36D-07
 ErrMax= 1.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-12 BMatP= 1.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.581D-05 0.329D-03-0.179D-02-0.431D-02-0.281D-02 0.175D-01
 Coeff-Com:  0.352D-01-0.203D-01-0.511D-01-0.735D-02 0.221D+00 0.178D+00
 Coeff-Com: -0.483D+00-0.441D+00 0.443D+00 0.112D+01
 Coeff:     -0.581D-05 0.329D-03-0.179D-02-0.431D-02-0.281D-02 0.175D-01
 Coeff:      0.352D-01-0.203D-01-0.511D-01-0.735D-02 0.221D+00 0.178D+00
 Coeff:     -0.483D+00-0.441D+00 0.443D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.66D-08 MaxDP=3.61D-06 DE=-6.82D-11 OVMax= 9.04D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.29D-08    CP:  1.00D+00  1.04D+00  9.57D-01  1.26D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.55D+00
 E= -2901.20014244116     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 3.73D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20014244116     IErMin=17 ErrMin= 3.73D-08
 ErrMax= 3.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-13 BMatP= 3.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.285D-04 0.498D-03-0.127D-02-0.357D-02-0.518D-02 0.633D-02
 Coeff-Com:  0.286D-01 0.547D-03-0.376D-01-0.230D-01 0.893D-01 0.179D+00
 Coeff-Com: -0.459D-01-0.373D+00-0.599D-02 0.447D+00 0.743D+00
 Coeff:     -0.285D-04 0.498D-03-0.127D-02-0.357D-02-0.518D-02 0.633D-02
 Coeff:      0.286D-01 0.547D-03-0.376D-01-0.230D-01 0.893D-01 0.179D+00
 Coeff:     -0.459D-01-0.373D+00-0.599D-02 0.447D+00 0.743D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.56D-09 MaxDP=5.89D-07 DE=-7.28D-11 OVMax= 1.36D-06

 Error on total polarization charges =  0.01185
 SCF Done:  E(UBHandHLYP) =  -2901.20014244     A.U. after   17 cycles
            NFock= 17  Conv=0.46D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918004728D+03 PE=-1.071953118598D+04 EE= 2.989119666283D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Fri Mar  5 01:39:04 2021, MaxMem=   805306368 cpu:      4659.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 Leave Link  701 at Fri Mar  5 01:39:12 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Mar  5 01:39:13 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Mar  5 01:41:29 2021, MaxMem=   805306368 cpu:       547.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.06804644D+00-6.11106036D+00 2.46880733D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000094447   -0.000047349    0.000047119
      2        6           0.000043800    0.000166564   -0.000141953
      3        1           0.000029793   -0.000010543   -0.000017322
      4        1           0.000017869    0.000000323   -0.000027065
      5        1          -0.000041184   -0.000015257   -0.000051815
      6        1          -0.000002421   -0.000033574   -0.000011720
      7        6          -0.000027204    0.000002144   -0.000008399
      8        6           0.000060148    0.000078439   -0.000090614
      9        1          -0.000016681   -0.000006867    0.000006353
     10        1          -0.000009623   -0.000001327   -0.000001736
     11        1          -0.000003914    0.000004567   -0.000020944
     12        6          -0.000149798   -0.000202086    0.000159600
     13        7           0.000026391   -0.000082701   -0.000062321
     14        1           0.000032093   -0.000021325    0.000002188
     15        8           0.000130998    0.000112894    0.000008166
     16        1           0.000008974    0.000026386   -0.000009593
     17        8          -0.000000971    0.000164056   -0.000047147
     18       29          -0.000003558   -0.000056496   -0.000022213
     19       17           0.000028334    0.000013026    0.000029201
     20        8          -0.000141413    0.000160223   -0.000010901
     21        8          -0.000084011    0.000150655    0.000031288
     22        1           0.000018192   -0.000094090    0.000074212
     23        1          -0.000016720    0.000029381    0.000008139
     24        1          -0.000020906   -0.000005544    0.000000790
     25        1          -0.000048747   -0.000086951   -0.000022504
     26        1           0.000009001    0.000011801   -0.000029441
     27        1           0.000076328   -0.000071863    0.000032367
     28        7          -0.000005449   -0.000063105    0.000024957
     29        6           0.000106649   -0.000338542    0.000142154
     30        8          -0.000046753    0.000120490   -0.000037607
     31        8           0.000010708    0.000057688    0.000102298
     32        1           0.000066955   -0.000031995   -0.000129763
     33        1          -0.000008967   -0.000014807    0.000025725
     34        1           0.000050325    0.000063650    0.000031244
     35        1           0.000006210    0.000022134    0.000017257
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000338542 RMS     0.000074918
 Leave Link  716 at Fri Mar  5 01:41:29 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000243336 RMS     0.000050770
 Search for a local minimum.
 Step number  38 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .50770D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     26   29   30   31   32
                                                     33   34   35   36   37
                                                     38
 DE= -2.45D-06 DEPred=-2.50D-06 R= 9.80D-01
 TightC=F SS=  1.41D+00  RLast= 2.65D-02 DXNew= 1.4142D-01 7.9569D-02
 Trust test= 9.80D-01 RLast= 2.65D-02 DXMaxT set to 8.41D-02
 ITU=  1  1  1 -1  1 -1  1 -1  0  0 -1 -1  0 -1  0 -1  0  0 -1  0
 ITU=  0  0  0  0  0  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00131   0.00188   0.00343   0.00437   0.00464
     Eigenvalues ---    0.00540   0.00711   0.00761   0.00997   0.01268
     Eigenvalues ---    0.01515   0.01740   0.02022   0.02095   0.02681
     Eigenvalues ---    0.02815   0.02909   0.03319   0.03667   0.03972
     Eigenvalues ---    0.04179   0.04412   0.04779   0.05070   0.05372
     Eigenvalues ---    0.05445   0.05495   0.05612   0.05635   0.05783
     Eigenvalues ---    0.05924   0.06210   0.06659   0.07055   0.07951
     Eigenvalues ---    0.09039   0.09045   0.10008   0.11120   0.11718
     Eigenvalues ---    0.11782   0.12619   0.12982   0.13179   0.14093
     Eigenvalues ---    0.15197   0.15222   0.15777   0.15874   0.16004
     Eigenvalues ---    0.16021   0.16067   0.16148   0.16353   0.16576
     Eigenvalues ---    0.16612   0.17008   0.17299   0.18076   0.18823
     Eigenvalues ---    0.19138   0.19813   0.20820   0.24465   0.24954
     Eigenvalues ---    0.25206   0.27389   0.28719   0.30577   0.30735
     Eigenvalues ---    0.32350   0.34701   0.34954   0.35245   0.35402
     Eigenvalues ---    0.35429   0.35573   0.35606   0.35673   0.35773
     Eigenvalues ---    0.36448   0.40300   0.45043   0.45679   0.45823
     Eigenvalues ---    0.46269   0.46985   0.54689   0.56230   0.56421
     Eigenvalues ---    0.56494   0.56607   0.57875   0.64362   0.67359
     Eigenvalues ---    0.82777   1.02532   1.05103   1.43951
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-8.77409868D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -2.89D-05 SmlDif=  1.00D-05
 RMS Error=  0.1344385569D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.97116    0.23944   -0.15543   -0.02614   -0.02904
 Iteration  1 RMS(Cart)=  0.00398918 RMS(Int)=  0.00000492
 Iteration  2 RMS(Cart)=  0.00001815 RMS(Int)=  0.00000321
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000321
 ITry= 1 IFail=0 DXMaxC= 1.49D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87301   0.00004  -0.00001   0.00003   0.00003   2.87304
    R2        2.04714  -0.00003   0.00000  -0.00014  -0.00014   2.04699
    R3        2.04633   0.00001  -0.00001  -0.00003  -0.00004   2.04629
    R4        2.04833  -0.00002   0.00000  -0.00006  -0.00006   2.04826
    R5        2.05028   0.00002   0.00000   0.00004   0.00005   2.05033
    R6        2.81437   0.00011  -0.00001   0.00042   0.00041   2.81477
    R7        2.86183   0.00000  -0.00002   0.00021   0.00018   2.86201
    R8        2.87805  -0.00005   0.00000  -0.00010  -0.00010   2.87795
    R9        2.05024  -0.00002   0.00000  -0.00004  -0.00005   2.05020
   R10        2.05010   0.00000   0.00000   0.00002   0.00002   2.05012
   R11        2.04715   0.00000   0.00000  -0.00002  -0.00002   2.04712
   R12        2.87146  -0.00005  -0.00001  -0.00012  -0.00013   2.87133
   R13        2.77884   0.00007  -0.00001   0.00018   0.00017   2.77901
   R14        2.05371   0.00000  -0.00001   0.00000  -0.00001   2.05370
   R15        2.47924   0.00015   0.00002   0.00019   0.00020   2.47944
   R16        2.27279  -0.00013   0.00001  -0.00014  -0.00013   2.27265
   R17        3.85171   0.00000  -0.00004   0.00029   0.00026   3.85197
   R18        1.91042  -0.00001   0.00001   0.00000   0.00001   1.91043
   R19        1.90633   0.00001   0.00001   0.00004   0.00005   1.90638
   R20        1.80655   0.00001   0.00001  -0.00003  -0.00002   1.80653
   R21        4.27375  -0.00001   0.00007   0.00003   0.00009   4.27384
   R22        3.92794  -0.00003  -0.00018  -0.00021  -0.00039   3.92755
   R23        3.93601  -0.00006  -0.00024  -0.00064  -0.00087   3.93514
   R24        1.80740  -0.00001   0.00001   0.00001   0.00002   1.80743
   R25        1.80651  -0.00010   0.00005  -0.00015  -0.00010   1.80641
   R26        1.80581   0.00005  -0.00001   0.00008   0.00007   1.80588
   R27        1.81321  -0.00008  -0.00002  -0.00007  -0.00009   1.81312
   R28        3.83004  -0.00011   0.00128  -0.00131  -0.00003   3.83001
   R29        1.91764   0.00002   0.00001   0.00011   0.00012   1.91776
   R30        1.91908   0.00008  -0.00001   0.00023   0.00022   1.91930
   R31        1.91880   0.00000   0.00001   0.00001   0.00003   1.91883
   R32        2.26218  -0.00005   0.00004  -0.00005  -0.00001   2.26217
   R33        2.48504   0.00004   0.00000   0.00001   0.00001   2.48505
   R34        1.81017   0.00002  -0.00001   0.00003   0.00002   1.81020
    A1        1.91327  -0.00001  -0.00002  -0.00012  -0.00014   1.91313
    A2        1.92586   0.00001  -0.00005   0.00032   0.00027   1.92613
    A3        1.94499   0.00005  -0.00001   0.00041   0.00039   1.94538
    A4        1.87422   0.00000   0.00005  -0.00024  -0.00019   1.87403
    A5        1.90800  -0.00002   0.00000  -0.00005  -0.00005   1.90795
    A6        1.89601  -0.00004   0.00004  -0.00033  -0.00030   1.89571
    A7        1.92970  -0.00005   0.00013  -0.00044  -0.00030   1.92940
    A8        1.92848   0.00002  -0.00008   0.00017   0.00008   1.92856
    A9        1.98621   0.00011  -0.00033   0.00112   0.00078   1.98699
   A10        1.85741   0.00003   0.00012  -0.00008   0.00005   1.85746
   A11        1.88987  -0.00002   0.00021  -0.00059  -0.00039   1.88948
   A12        1.86660  -0.00010  -0.00002  -0.00026  -0.00028   1.86632
   A13        1.94399  -0.00001   0.00001  -0.00004  -0.00003   1.94396
   A14        1.95515  -0.00002   0.00001  -0.00010  -0.00010   1.95505
   A15        1.90479   0.00001   0.00000   0.00009   0.00009   1.90488
   A16        1.89665   0.00002  -0.00002   0.00009   0.00007   1.89672
   A17        1.89720   0.00000  -0.00001   0.00001   0.00000   1.89721
   A18        1.86356   0.00001   0.00001  -0.00005  -0.00004   1.86352
   A19        1.99119  -0.00001  -0.00001   0.00015   0.00015   1.99134
   A20        1.96529  -0.00002   0.00001   0.00009   0.00010   1.96539
   A21        1.90980   0.00001  -0.00006  -0.00001  -0.00007   1.90973
   A22        1.88104   0.00004   0.00005  -0.00004   0.00001   1.88105
   A23        1.83545  -0.00003   0.00002  -0.00037  -0.00035   1.83509
   A24        1.87321   0.00000  -0.00001   0.00014   0.00014   1.87334
   A25        2.06515  -0.00008  -0.00008  -0.00015  -0.00023   2.06492
   A26        2.13053  -0.00004  -0.00001  -0.00012  -0.00014   2.13039
   A27        2.08698   0.00012   0.00008   0.00029   0.00037   2.08735
   A28        1.99517   0.00007  -0.00002  -0.00014  -0.00016   1.99501
   A29        1.91428  -0.00001  -0.00001   0.00009   0.00009   1.91437
   A30        1.90773  -0.00003   0.00004  -0.00012  -0.00008   1.90765
   A31        1.82851   0.00001   0.00007   0.00079   0.00086   1.82937
   A32        1.96135  -0.00006  -0.00005  -0.00047  -0.00052   1.96083
   A33        1.84933   0.00000  -0.00003  -0.00011  -0.00013   1.84920
   A34        1.97551   0.00001   0.00005  -0.00010  -0.00005   1.97546
   A35        1.55170  -0.00003   0.00019  -0.00010   0.00009   1.55179
   A36        1.51969   0.00007   0.00029   0.00103   0.00132   1.52101
   A37        1.58466  -0.00001  -0.00028  -0.00037  -0.00065   1.58401
   A38        1.63401  -0.00003  -0.00022  -0.00037  -0.00058   1.63343
   A39        1.93812  -0.00008  -0.00037  -0.00120  -0.00157   1.93655
   A40        2.08997   0.00013  -0.00011   0.00066   0.00055   2.09052
   A41        1.86293  -0.00001  -0.00005  -0.00019  -0.00024   1.86269
   A42        1.99207  -0.00009  -0.00005  -0.00171  -0.00176   1.99031
   A43        1.97972  -0.00010  -0.00038  -0.00036  -0.00074   1.97898
   A44        1.86366   0.00010   0.00003  -0.00017  -0.00014   1.86352
   A45        2.58841  -0.00024  -0.00007  -0.00021  -0.00028   2.58812
   A46        1.93154   0.00002  -0.00007   0.00039   0.00032   1.93185
   A47        1.95098   0.00002  -0.00008   0.00022   0.00014   1.95113
   A48        1.95020   0.00001   0.00008  -0.00004   0.00004   1.95024
   A49        1.88023  -0.00001   0.00000  -0.00020  -0.00020   1.88003
   A50        1.88151  -0.00002   0.00003  -0.00009  -0.00007   1.88145
   A51        1.86591  -0.00003   0.00004  -0.00031  -0.00027   1.86564
   A52        2.12879  -0.00006   0.00001  -0.00015  -0.00014   2.12865
   A53        2.05223   0.00008  -0.00005   0.00005   0.00000   2.05223
   A54        2.10215  -0.00002   0.00004   0.00010   0.00014   2.10229
   A55        1.98879  -0.00008   0.00008   0.00039   0.00045   1.98923
   A56        2.25620  -0.00009  -0.00026  -0.00096  -0.00124   2.25496
   A57        2.01045   0.00018  -0.00039   0.00020  -0.00022   2.01023
   A58        3.15370   0.00004   0.00008   0.00066   0.00074   3.15444
   A59        3.21868  -0.00004  -0.00050  -0.00074  -0.00124   3.21744
   A60        3.06969  -0.00001  -0.00012  -0.00132  -0.00144   3.06826
   A61        3.04910  -0.00005   0.00027  -0.00074  -0.00047   3.04863
    D1        1.03887   0.00000   0.00003  -0.00060  -0.00058   1.03829
    D2       -1.01281  -0.00002  -0.00016  -0.00034  -0.00050  -1.01331
    D3       -3.11297   0.00002   0.00016  -0.00090  -0.00075  -3.11372
    D4       -1.02179  -0.00001   0.00001  -0.00042  -0.00041  -1.02221
    D5       -3.07347  -0.00002  -0.00018  -0.00016  -0.00034  -3.07381
    D6        1.10955   0.00001   0.00014  -0.00072  -0.00058   1.10897
    D7       -3.12975   0.00000   0.00001  -0.00048  -0.00048  -3.13023
    D8        1.10176  -0.00001  -0.00018  -0.00023  -0.00040   1.10135
    D9       -0.99841   0.00002   0.00014  -0.00079  -0.00065  -0.99906
   D10        1.09485  -0.00003  -0.00044   0.00209   0.00165   1.09651
   D11       -1.00099  -0.00005  -0.00034   0.00194   0.00160  -0.99939
   D12       -3.09139  -0.00003  -0.00039   0.00220   0.00181  -3.08957
   D13       -1.00080   0.00000  -0.00063   0.00257   0.00194  -0.99885
   D14       -3.09664  -0.00002  -0.00053   0.00241   0.00188  -3.09476
   D15        1.09615   0.00000  -0.00058   0.00268   0.00210   1.09825
   D16       -3.01796   0.00006  -0.00091   0.00341   0.00249  -3.01546
   D17        1.16938   0.00004  -0.00082   0.00325   0.00243   1.17182
   D18       -0.92101   0.00005  -0.00087   0.00352   0.00265  -0.91836
   D19        2.08477  -0.00003   0.00013   0.00248   0.00261   2.08739
   D20       -1.06422   0.00005   0.00044   0.00326   0.00370  -1.06052
   D21       -2.04523  -0.00003   0.00023   0.00225   0.00247  -2.04275
   D22        1.08897   0.00005   0.00054   0.00302   0.00356   1.09253
   D23       -0.04986  -0.00006   0.00046   0.00174   0.00220  -0.04766
   D24        3.08433   0.00002   0.00077   0.00252   0.00329   3.08762
   D25        1.01581   0.00002   0.00020   0.00041   0.00062   1.01643
   D26       -1.13536  -0.00001   0.00013   0.00027   0.00040  -1.13496
   D27        3.06623  -0.00001   0.00018   0.00004   0.00021   3.06645
   D28       -1.11264   0.00003   0.00021   0.00040   0.00061  -1.11203
   D29        3.01937  -0.00001   0.00014   0.00026   0.00040   3.01977
   D30        0.93778  -0.00001   0.00018   0.00002   0.00021   0.93799
   D31        3.11060   0.00003   0.00020   0.00046   0.00066   3.11127
   D32        0.95943  -0.00001   0.00013   0.00032   0.00045   0.95988
   D33       -1.12216  -0.00001   0.00017   0.00009   0.00026  -1.12190
   D34        0.75291  -0.00003  -0.00029  -0.00043  -0.00072   0.75219
   D35       -2.42405   0.00003  -0.00066   0.00008  -0.00058  -2.42462
   D36        2.94910  -0.00002  -0.00025  -0.00023  -0.00047   2.94863
   D37       -0.22785   0.00004  -0.00061   0.00028  -0.00033  -0.22818
   D38       -1.33982  -0.00002  -0.00023  -0.00026  -0.00048  -1.34031
   D39        1.76640   0.00004  -0.00059   0.00025  -0.00034   1.76607
   D40        2.77093   0.00004   0.00040   0.00109   0.00149   2.77242
   D41        0.72367  -0.00002   0.00034   0.00011   0.00045   0.72412
   D42       -1.29681   0.00000   0.00035   0.00025   0.00060  -1.29621
   D43        0.55950   0.00003   0.00037   0.00085   0.00122   0.56072
   D44       -1.48776  -0.00002   0.00030  -0.00013   0.00017  -1.48758
   D45        2.77494  -0.00001   0.00032   0.00001   0.00033   2.77527
   D46       -1.40950   0.00005   0.00033   0.00123   0.00156  -1.40794
   D47        2.82643  -0.00001   0.00027   0.00025   0.00051   2.82694
   D48        0.80594   0.00001   0.00028   0.00039   0.00067   0.80661
   D49       -0.03993   0.00002  -0.00008   0.00003  -0.00006  -0.03999
   D50        3.13611  -0.00004   0.00027  -0.00046  -0.00019   3.13593
   D51        1.09853   0.00000  -0.00040  -0.00064  -0.00104   1.09749
   D52       -2.14086  -0.00005  -0.00010  -0.00142  -0.00152  -2.14238
   D53       -3.08879   0.00004  -0.00038  -0.00007  -0.00044  -3.08924
   D54       -0.04500  -0.00001  -0.00008  -0.00084  -0.00092  -0.04592
   D55       -1.08895   0.00002  -0.00040   0.00004  -0.00036  -1.08931
   D56        1.95484  -0.00003  -0.00010  -0.00074  -0.00084   1.95400
   D57       -2.93902   0.00001  -0.00138   0.00096  -0.00042  -2.93944
   D58        1.16039   0.00000  -0.00085   0.00182   0.00097   1.16136
   D59        0.12996  -0.00001  -0.00150  -0.00043  -0.00192   0.12803
   D60       -2.05382  -0.00002  -0.00097   0.00044  -0.00053  -2.05435
   D61       -0.53599   0.00003  -0.00033   0.00411   0.00378  -0.53222
   D62        1.61471  -0.00001  -0.00082   0.00166   0.00085   1.61557
   D63       -2.70952   0.00004   0.00028   0.00532   0.00559  -2.70393
   D64       -0.55881   0.00000  -0.00021   0.00287   0.00266  -0.55615
   D65        2.41194   0.00002   0.00097   0.00296   0.00392   2.41587
   D66       -1.73124   0.00000   0.00066   0.00107   0.00173  -1.72951
   D67       -0.65775   0.00003   0.00108   0.00428   0.00536  -0.65239
   D68        1.48225   0.00001   0.00078   0.00239   0.00317   1.48542
   D69        0.19590   0.00012   0.00131   0.00492   0.00624   0.20214
   D70        2.40541   0.00001   0.00101   0.00233   0.00334   2.40874
   D71       -0.12394   0.00007  -0.00282  -0.00766  -0.01047  -0.13441
   D72       -2.99923   0.00000   0.00024  -0.00599  -0.00575  -3.00498
   D73       -2.95692  -0.00003   0.00124   0.00041   0.00165  -2.95527
   D74       -0.04242  -0.00001  -0.00136  -0.00120  -0.00256  -0.04498
   D75        0.17739   0.00005   0.00154   0.00117   0.00272   0.18011
   D76        3.09189   0.00007  -0.00105  -0.00044  -0.00150   3.09040
         Item               Value     Threshold  Converged?
 Maximum Force            0.000243     0.000450     YES
 RMS     Force            0.000051     0.000300     YES
 Maximum Displacement     0.014928     0.001800     NO 
 RMS     Displacement     0.003989     0.001200     NO 
 Predicted change in Energy=-1.494956D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Mar  5 01:41:29 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.868753    1.505019   -0.468143
      2          6           0       -4.107684    0.359268    0.179528
      3          1           0       -5.851489    1.587991   -0.020130
      4          1           0       -5.010091    1.313848   -1.524573
      5          1           0       -4.342151    2.445507   -0.354125
      6          1           0       -4.641771   -0.575796    0.046845
      7          6           0        3.103703    2.879141   -0.476118
      8          6           0        2.509584    1.670358    0.234673
      9          1           0        3.245985    2.685425   -1.534077
     10          1           0        4.054394    3.176847   -0.046561
     11          1           0        2.432582    3.722149   -0.364531
     12          6           0        3.344689    0.406827    0.113020
     13          7           0        1.149159    1.355524   -0.226569
     14          1           0        2.451625    1.870761    1.301232
     15          8           0        4.644949    0.503827    0.259377
     16          1           0        4.941998    1.401618    0.399466
     17          8           0        2.847046   -0.671607   -0.075829
     18         29           0        0.561610   -0.561610    0.139969
     19         17           0        0.072351   -2.730509    0.553994
     20          8           0        0.734370   -0.183233    2.176290
     21          8           0        0.235975   -0.743327   -1.908756
     22          1           0        0.527351   -1.575682   -2.276881
     23          1           0        1.099060    1.453595   -1.231508
     24          1           0        0.504015    2.033181    0.150623
     25          1           0       -0.684120   -0.636848   -2.159062
     26          1           0        0.683085   -0.994366    2.680500
     27          1           0        0.142122    0.439120    2.595440
     28          7           0       -3.993047    0.573964    1.649024
     29          6           0       -2.700465    0.181436   -0.351366
     30          8           0       -1.739782    0.271338    0.357175
     31          8           0       -2.561824   -0.085840   -1.631466
     32          1           0       -3.380925   -0.184054   -2.118321
     33          1           0       -4.910472    0.582106    2.082793
     34          1           0       -3.540280    1.456613    1.866920
     35          1           0       -3.445681   -0.156252    2.094238
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520345   0.000000
     3  H    1.083223   2.142540   0.000000
     4  H    1.082852   2.151633   1.745410   0.000000
     5  H    1.083894   2.166138   1.767764   1.759758   0.000000
     6  H    2.155581   1.084988   2.479895   2.485110   3.062486
     7  C    8.090014   7.667055   9.059275   8.329650   7.459468
     8  C    7.413578   6.746128   8.365361   7.730949   6.920536
     9  H    8.269132   7.900879   9.287649   8.369236   7.683076
    10  H    9.088195   8.637673  10.032531   9.371242   8.433945
    11  H    7.631244   7.374283   8.561488   7.908160   6.893977
    12  C    8.306889   7.452822   9.272679   8.561937   7.966301
    13  N    6.024613   5.365803   7.007548   6.294673   5.599894
    14  H    7.540052   6.824029   8.412352   7.998284   7.016119
    15  O    9.593863   8.754191  10.555982   9.851823   9.214905
    16  H    9.849582   9.112168  10.803247  10.136750   9.372994
    17  O    8.026529   7.035352   8.987402   8.232587   7.840816
    18  Cu   5.842054   4.759401   6.765668   6.109984   5.773539
    19  Cl   6.587789   5.211491   7.353295   6.819713   6.863209
    20  O    6.421697   5.265629   7.164847   6.995461   6.251746
    21  O    5.760961   4.944090   6.786691   5.648077   5.791785
    22  H    6.471491   5.591201   7.469361   6.291154   6.601439
    23  H    6.016657   5.504431   7.056602   6.117773   5.600042
    24  H    5.434010   4.906179   6.373365   5.807675   4.889796
    25  H    4.995794   4.264041   6.018858   4.787674   5.112719
    26  H    6.854472   5.571235   7.527459   7.444646   6.804019
    27  H    5.969133   4.889157   6.639615   6.654695   5.730115
    28  N    2.473079   1.489514   2.695948   3.413726   2.763540
    29  C    2.543026   1.514510   3.466564   2.827215   2.796633
    30  O    3.463175   2.376184   4.333829   3.914426   3.464864
    31  O    3.034152   2.422294   4.027408   2.822157   3.347967
    32  H    2.791001   2.470524   3.694082   2.291382   3.309220
    33  H    2.713077   2.077629   2.513882   3.682182   3.119907
    34  H    2.686950   2.091268   2.986621   3.699048   2.560068
    35  H    3.369088   2.090484   3.647033   4.207656   3.683380
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.497202   0.000000
     8  C    7.498158   1.522943   0.000000
     9  H    8.680528   1.084918   2.168207   0.000000
    10  H    9.471765   1.084878   2.176014   1.762874   0.000000
    11  H    8.287824   1.083291   2.138883   1.761891   1.740326
    12  C    8.046954   2.552938   1.519444   2.813304   2.863941
    13  N    6.110615   2.490769   1.470586   2.806224   3.433659
    14  H    7.607588   2.144996   1.086770   3.055104   2.468051
    15  O    9.351680   2.925493   2.433349   3.151657   2.754521
    16  H    9.791993   2.515760   2.452756   2.874579   2.034261
    17  O    7.490434   3.582445   2.386439   3.681752   4.033503
    18  Cu   5.204233   4.322102   2.963993   4.533380   5.119609
    19  Cl   5.207968   6.458978   5.040804   6.615461   7.149418
    20  O    5.795819   4.693308   3.218239   5.320171   5.220514
    21  O    5.257837   4.837209   3.948349   4.577869   5.780645
    22  H    5.754937   5.452136   4.557842   5.108792   6.324625
    23  H    6.221716   2.573206   2.046033   2.493640   3.620455
    24  H    5.770324   2.804787   2.039856   3.283601   3.735244
    25  H    4.531308   5.435263   4.610088   5.183997   6.438978
    26  H    5.955286   5.552269   4.052028   6.154021   6.016777
    27  H    5.514619   4.915194   3.562871   5.633183   5.457214
    28  N    2.075998   7.758475   6.744382   8.184985   8.626200
    29  C    2.121471   6.401683   5.450225   6.559652   7.395506
    30  O    3.038994   5.563664   4.475419   5.853419   6.494417
    31  O    2.717161   6.498010   5.682067   6.435840   7.545289
    32  H    2.535969   7.357336   6.608595   7.245080   8.418540
    33  H    2.357546   8.720745   7.723799   9.166978   9.572651
    34  H    2.942217   7.187206   6.269831   7.689613   8.018709
    35  H    2.408000   7.662557   6.500745   8.125158   8.481963
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471507   0.000000
    13  N    2.695761   2.415720   0.000000
    14  H    2.490536   2.086268   2.072696   0.000000
    15  O    3.954925   1.312062   3.630714   2.786511   0.000000
    16  H    3.502246   1.903432   3.844434   2.689839   0.955976
    17  O    4.422694   1.202636   2.648547   2.918269   2.174044
    18  Cu   4.701665   2.946884   2.038374   3.291978   4.221738
    19  Cl   6.931895   4.554726   4.297028   5.233641   5.608599
    20  O    4.959002   3.379204   2.883323   2.816662   4.408995
    21  O    5.210584   3.882594   2.840568   4.695379   5.069048
    22  H    5.945923   4.192775   3.630756   5.327635   5.264179
    23  H    2.770608   2.818923   1.010955   2.901419   3.962086
    24  H    2.614836   3.273511   1.008813   2.267921   4.415664
    25  H    5.651108   4.741616   3.326407   5.300438   5.962296
    26  H    5.880346   3.954672   3.766996   3.638553   4.878810
    27  H    4.978545   4.052146   3.133314   3.009713   5.073148
    28  N    7.433316   7.498641   5.529102   6.583042   8.749344
    29  C    6.235783   6.067153   4.026619   5.668239   7.377808
    30  O    5.462378   5.092132   3.140412   4.584462   6.389711
    31  O    6.407027   6.178418   4.221689   6.128921   7.473993
    32  H    7.220185   7.110690   5.144967   7.066417   8.398886
    33  H    8.352826   8.488723   6.530731   7.514781   9.728157
    34  H    6.766617   7.181993   5.136512   6.032781   8.395831
    35  H    7.459324   7.095873   5.365088   6.286165   8.322303
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985463   0.000000
    18  Cu   4.807224   2.298235   0.000000
    19  Cl   6.388412   3.512077   2.261617   0.000000
    20  O    4.834562   3.126332   2.078369   3.091719   0.000000
    21  O    5.663508   3.190996   2.082386   3.168722   4.153276
    22  H    5.959551   3.323096   2.621198   3.091036   4.670386
    23  H    4.175039   2.984549   2.496168   4.663568   3.798064
    24  H    4.489597   3.585660   2.595453   4.800186   3.011458
    25  H    6.508042   4.100025   2.615922   3.509465   4.584011
    26  H    5.392791   3.519126   2.579987   2.812332   0.956450
    27  H    5.365400   3.960556   2.684543   3.770798   0.955912
    28  N    9.059880   7.163340   4.930688   5.352204   4.816620
    29  C    7.775592   5.619473   3.381518   4.121603   4.280201
    30  O    6.776835   4.702725   2.457109   3.511929   3.104390
    31  O    7.914831   5.658533   3.622179   4.325434   5.037199
    32  H    8.838815   6.572450   4.559167   5.054781   5.948053
    33  H   10.028776   8.149265   5.918305   6.175691   5.697255
    34  H    8.608454   7.007248   4.886829   5.683913   4.588838
    35  H    8.697837   6.676316   4.476815   4.623387   4.180943
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955631   0.000000
    23  H    2.455615   3.255176   0.000000
    24  H    3.467259   4.349392   1.612541   0.000000
    25  H    0.959461   1.537190   2.900006   3.724965   0.000000
    26  H    4.617813   4.993777   4.633504   3.949479   5.041670
    27  H    4.657764   5.286524   4.073134   2.940940   4.944257
    28  N    5.681345   6.361423   5.916145   4.959646   5.188120
    29  C    3.450120   4.148960   4.102369   3.734923   2.828958
    30  O    3.172948   3.935686   3.461310   2.860311   2.875878
    31  O    2.887361   3.489870   3.991478   4.131036   2.026756
    32  H    3.665879   4.151673   4.851659   5.015676   2.734856
    33  H    6.646439   7.296076   6.917988   5.929213   6.110748
    34  H    5.775428   6.550689   5.578866   4.431075   5.361788
    35  H    5.470211   6.075068   5.857207   4.916437   5.093895
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534523   0.000000
    28  N    5.038831   4.244232   0.000000
    29  C    4.692882   4.102483   2.413795   0.000000
    30  O    3.587496   2.929086   2.614892   1.197091   0.000000
    31  O    5.472468   5.045160   3.639417   1.315033   2.181289
    32  H    6.340463   5.917749   3.891294   1.928403   3.004799
    33  H    5.842123   5.080547   1.014835   3.312068   3.623204
    34  H    4.950356   3.889231   1.015651   2.692984   2.631730
    35  H    4.253569   3.671240   1.015401   2.578830   2.471905
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957915   0.000000
    33  H    4.444999   4.536064   0.000000
    34  H    3.946549   4.312694   1.639753   0.000000
    35  H    3.829756   4.213149   1.640400   1.631550   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.78D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.816267   -1.683753   -0.271843
      2          6           0        4.088143   -0.428815    0.182486
      3          1           0        5.793895   -1.725265    0.192799
      4          1           0        4.968305   -1.663861   -1.343783
      5          1           0        4.260232   -2.578799   -0.017786
      6          1           0        4.651576    0.457743   -0.089093
      7          6           0       -3.194852   -2.803141   -0.140469
      8          6           0       -2.566790   -1.516687    0.379078
      9          1           0       -3.326209   -2.772488   -1.216969
     10          1           0       -4.156277   -3.001687    0.321270
     11          1           0       -2.550719   -3.638162    0.107222
     12          6           0       -3.361738   -0.263133    0.054468
     13          7           0       -1.195155   -1.318428   -0.112791
     14          1           0       -2.519961   -1.550078    1.464325
     15          8           0       -4.665038   -0.297188    0.201965
     16          1           0       -4.990427   -1.152884    0.477276
     17          8           0       -2.830025    0.757317   -0.295243
     18         29           0       -0.550113    0.613954   -0.043584
     19         17           0        0.004279    2.805250    0.032432
     20          8           0       -0.743851    0.562868    2.025106
     21          8           0       -0.209618    0.464362   -2.092490
     22          1           0       -0.473348    1.237523   -2.588371
     23          1           0       -1.143520   -1.573359   -1.089712
     24          1           0       -0.573075   -1.948025    0.371283
     25          1           0        0.707869    0.292693   -2.314557
     26          1           0       -0.669744    1.440764    2.397401
     27          1           0       -0.173118   -0.004003    2.541523
     28          7           0        3.960172   -0.408362    1.666352
     29          6           0        2.689563   -0.293859   -0.382757
     30          8           0        1.723318   -0.243460    0.322123
     31          8           0        2.565143   -0.225304   -1.690095
     32          1           0        3.389118   -0.228714   -2.178618
     33          1           0        4.874906   -0.376258    2.104668
     34          1           0        3.479253   -1.232324    2.014707
     35          1           0        3.433684    0.398360    1.987365
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6008529      0.2192319      0.1951328
 Leave Link  202 at Fri Mar  5 01:41:29 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.3186281505 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2635
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.66D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     154
 GePol: Fraction of low-weight points (<1% of avg)   =       5.84%
 GePol: Cavity surface area                          =    349.387 Ang**2
 GePol: Cavity volume                                =    366.303 Ang**3
 Leave Link  301 at Fri Mar  5 01:41:30 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.84D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Mar  5 01:41:31 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Mar  5 01:41:31 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000837   -0.000007   -0.000459 Ang=  -0.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Fri Mar  5 01:41:32 2021, MaxMem=   805306368 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20829675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2614.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.58D-15 for   2582     82.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2614.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.08D-12 for   1442   1356.
 E= -2901.20011598342    
 DIIS: error= 1.18D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20011598342     IErMin= 1 ErrMin= 1.18D-04
 ErrMax= 1.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-05 BMatP= 9.03D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=7.04D-05 MaxDP=9.50D-03              OVMax= 9.25D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.91D-05    CP:  1.00D+00
 E= -2901.20014745373     Delta-E=       -0.000031470307 Rises=F Damp=F
 DIIS: error= 3.26D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20014745373     IErMin= 2 ErrMin= 3.26D-05
 ErrMax= 3.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 9.03D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D+00 0.111D+01
 Coeff:     -0.107D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.38D-06 MaxDP=1.30D-03 DE=-3.15D-05 OVMax= 2.74D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.56D-06    CP:  1.00D+00  1.04D+00
 E= -2901.20014847791     Delta-E=       -0.000001024184 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20014847791     IErMin= 3 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-07 BMatP= 2.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.528D-01 0.422D+00 0.631D+00
 Coeff:     -0.528D-01 0.422D+00 0.631D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=8.72D-05 DE=-1.02D-06 OVMax= 1.03D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.29D-06    CP:  1.00D+00  1.04D+00  9.46D-01
 E= -2901.20014861715     Delta-E=       -0.000000139234 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20014861715     IErMin= 4 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 7.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-02-0.385D-01 0.280D+00 0.759D+00
 Coeff:     -0.110D-02-0.385D-01 0.280D+00 0.759D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.39D-07 MaxDP=1.21D-04 DE=-1.39D-07 OVMax= 8.31D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.11D-07    CP:  1.00D+00  1.04D+00  9.85D-01  1.09D+00
 E= -2901.20014866230     Delta-E=       -0.000000045152 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20014866230     IErMin= 5 ErrMin= 1.21D-05
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 1.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.367D-02-0.546D-01 0.883D-01 0.368D+00 0.594D+00
 Coeff:      0.367D-02-0.546D-01 0.883D-01 0.368D+00 0.594D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.70D-07 MaxDP=3.91D-05 DE=-4.52D-08 OVMax= 5.21D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.36D-07    CP:  1.00D+00  1.04D+00  9.97D-01  1.09D+00  9.11D-01
 E= -2901.20014867702     Delta-E=       -0.000000014717 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20014867702     IErMin= 6 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 2.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-02-0.101D-01-0.524D-01-0.928D-01 0.198D+00 0.955D+00
 Coeff:      0.171D-02-0.101D-01-0.524D-01-0.928D-01 0.198D+00 0.955D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.58D-07 MaxDP=1.99D-05 DE=-1.47D-08 OVMax= 8.35D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.76D-07    CP:  1.00D+00  1.04D+00  1.01D+00  1.11D+00  9.30D-01
                    CP:  1.63D+00
 E= -2901.20014869553     Delta-E=       -0.000000018515 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20014869553     IErMin= 7 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-09 BMatP= 1.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-02 0.275D-01-0.627D-01-0.226D+00-0.268D+00 0.307D+00
 Coeff-Com:  0.122D+01
 Coeff:     -0.151D-02 0.275D-01-0.627D-01-0.226D+00-0.268D+00 0.307D+00
 Coeff:      0.122D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.92D-07 MaxDP=2.93D-05 DE=-1.85D-08 OVMax= 1.20D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.48D-07    CP:  1.00D+00  1.04D+00  1.01D+00  1.14D+00  1.10D+00
                    CP:  2.20D+00  2.02D+00
 E= -2901.20014871823     Delta-E=       -0.000000022696 Rises=F Damp=F
 DIIS: error= 8.52D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20014871823     IErMin= 8 ErrMin= 8.52D-06
 ErrMax= 8.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-09 BMatP= 8.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-02 0.350D-01 0.102D-01-0.728D-01-0.417D+00-0.865D+00
 Coeff-Com:  0.882D+00 0.143D+01
 Coeff:     -0.326D-02 0.350D-01 0.102D-01-0.728D-01-0.417D+00-0.865D+00
 Coeff:      0.882D+00 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.28D-07 MaxDP=5.19D-05 DE=-2.27D-08 OVMax= 2.13D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.03D-07    CP:  1.00D+00  1.04D+00  1.00D+00  1.18D+00  1.32D+00
                    CP:  3.00D+00  3.00D+00  2.72D+00
 E= -2901.20014874836     Delta-E=       -0.000000030132 Rises=F Damp=F
 DIIS: error= 5.34D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20014874836     IErMin= 9 ErrMin= 5.34D-06
 ErrMax= 5.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 6.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-03-0.758D-02 0.611D-01 0.164D+00 0.465D-01-0.764D+00
 Coeff-Com: -0.699D+00 0.707D+00 0.149D+01
 Coeff:     -0.344D-03-0.758D-02 0.611D-01 0.164D+00 0.465D-01-0.764D+00
 Coeff:     -0.699D+00 0.707D+00 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.48D-07 MaxDP=6.49D-05 DE=-3.01D-08 OVMax= 2.63D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.05D-07    CP:  1.00D+00  1.04D+00  1.00D+00  1.21D+00  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20014876652     Delta-E=       -0.000000018164 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20014876652     IErMin=10 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-10 BMatP= 2.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.756D-03-0.134D-01 0.219D-01 0.879D-01 0.130D+00-0.892D-01
 Coeff-Com: -0.549D+00-0.733D-01 0.648D+00 0.836D+00
 Coeff:      0.756D-03-0.134D-01 0.219D-01 0.879D-01 0.130D+00-0.892D-01
 Coeff:     -0.549D+00-0.733D-01 0.648D+00 0.836D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=1.93D-05 DE=-1.82D-08 OVMax= 7.79D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.04D+00  1.01D+00  1.22D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
 E= -2901.20014876787     Delta-E=       -0.000000001347 Rises=F Damp=F
 DIIS: error= 6.07D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20014876787     IErMin=11 ErrMin= 6.07D-07
 ErrMax= 6.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 4.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.978D-03-0.231D-02-0.287D-02 0.751D-02 0.492D-01
 Coeff-Com: -0.290D-02-0.573D-01-0.498D-01 0.789D-01 0.980D+00
 Coeff:      0.114D-03-0.978D-03-0.231D-02-0.287D-02 0.751D-02 0.492D-01
 Coeff:     -0.290D-02-0.573D-01-0.498D-01 0.789D-01 0.980D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.14D-08 MaxDP=3.09D-06 DE=-1.35D-09 OVMax= 5.96D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.91D-08    CP:  1.00D+00  1.04D+00  1.01D+00  1.22D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  1.13D+00
 E= -2901.20014876795     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 5.95D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20014876795     IErMin=12 ErrMin= 5.95D-07
 ErrMax= 5.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 3.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.732D-04 0.164D-02-0.367D-02-0.131D-01-0.159D-01 0.258D-01
 Coeff-Com:  0.792D-01-0.739D-02-0.108D+00-0.991D-01 0.312D+00 0.829D+00
 Coeff:     -0.732D-04 0.164D-02-0.367D-02-0.131D-01-0.159D-01 0.258D-01
 Coeff:      0.792D-01-0.739D-02-0.108D+00-0.991D-01 0.312D+00 0.829D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=1.43D-06 DE=-8.09D-11 OVMax= 3.04D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.47D-09    CP:  1.00D+00  1.04D+00  1.00D+00  1.22D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  1.16D+00  1.30D+00
 E= -2901.20014876801     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 5.49D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20014876801     IErMin=13 ErrMin= 5.49D-07
 ErrMax= 5.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 1.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.672D-04 0.751D-03 0.568D-03-0.675D-03-0.552D-02-0.207D-01
 Coeff-Com:  0.160D-01 0.249D-01 0.544D-02-0.546D-01-0.394D+00 0.132D+00
 Coeff-Com:  0.130D+01
 Coeff:     -0.672D-04 0.751D-03 0.568D-03-0.675D-03-0.552D-02-0.207D-01
 Coeff:      0.160D-01 0.249D-01 0.544D-02-0.546D-01-0.394D+00 0.132D+00
 Coeff:      0.130D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=1.05D-06 DE=-6.00D-11 OVMax= 4.62D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.92D-09    CP:  1.00D+00  1.04D+00  1.01D+00  1.22D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.18D+00  1.60D+00  1.97D+00
 E= -2901.20014876806     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 4.65D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20014876806     IErMin=14 ErrMin= 4.65D-07
 ErrMax= 4.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-12 BMatP= 1.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.989D-04-0.212D-02 0.418D-02 0.157D-01 0.194D-01-0.274D-01
 Coeff-Com: -0.976D-01 0.652D-02 0.129D+00 0.128D+00-0.345D+00-0.105D+01
 Coeff-Com: -0.133D+00 0.236D+01
 Coeff:      0.989D-04-0.212D-02 0.418D-02 0.157D-01 0.194D-01-0.274D-01
 Coeff:     -0.976D-01 0.652D-02 0.129D+00 0.128D+00-0.345D+00-0.105D+01
 Coeff:     -0.133D+00 0.236D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.59D-08 MaxDP=2.44D-06 DE=-5.37D-11 OVMax= 1.08D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.29D-08    CP:  1.00D+00  1.04D+00  1.00D+00  1.22D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.20D+00  2.04D+00  3.00D+00  3.00D+00
 E= -2901.20014876806     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 2.63D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2901.20014876806     IErMin=15 ErrMin= 2.63D-07
 ErrMax= 2.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 9.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.917D-04-0.154D-02 0.174D-02 0.831D-02 0.134D-01-0.147D-03
 Coeff-Com: -0.599D-01-0.132D-01 0.619D-01 0.102D+00 0.694D-01-0.633D+00
 Coeff-Com: -0.869D+00 0.123D+01 0.109D+01
 Coeff:      0.917D-04-0.154D-02 0.174D-02 0.831D-02 0.134D-01-0.147D-03
 Coeff:     -0.599D-01-0.132D-01 0.619D-01 0.102D+00 0.694D-01-0.633D+00
 Coeff:     -0.869D+00 0.123D+01 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.88D-08 MaxDP=1.75D-06 DE= 6.37D-12 OVMax= 7.85D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.23D-08    CP:  1.00D+00  1.04D+00  1.00D+00  1.22D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.21D+00  2.23D+00  3.00D+00  3.00D+00  2.04D+00
 E= -2901.20014876811     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20014876811     IErMin=16 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 4.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.541D-05 0.349D-03-0.131D-02-0.404D-02-0.327D-02 0.151D-01
 Coeff-Com:  0.219D-01-0.110D-01-0.387D-01-0.163D-01 0.230D+00 0.259D+00
 Coeff-Com: -0.373D+00-0.700D+00 0.571D+00 0.105D+01
 Coeff:     -0.541D-05 0.349D-03-0.131D-02-0.404D-02-0.327D-02 0.151D-01
 Coeff:      0.219D-01-0.110D-01-0.387D-01-0.163D-01 0.230D+00 0.259D+00
 Coeff:     -0.373D+00-0.700D+00 0.571D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.28D-08 MaxDP=1.11D-06 DE=-5.37D-11 OVMax= 5.16D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.86D-09    CP:  1.00D+00  1.04D+00  1.00D+00  1.22D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.21D+00  2.26D+00  3.00D+00  3.00D+00  2.77D+00
                    CP:  1.66D+00
 E= -2901.20014876824     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 3.12D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20014876824     IErMin=17 ErrMin= 3.12D-08
 ErrMax= 3.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-13 BMatP= 1.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-04 0.336D-03-0.732D-03-0.263D-02-0.304D-02 0.572D-02
 Coeff-Com:  0.163D-01-0.224D-02-0.232D-01-0.199D-01 0.808D-01 0.183D+00
 Coeff-Com: -0.302D-01-0.438D+00 0.865D-01 0.407D+00 0.741D+00
 Coeff:     -0.140D-04 0.336D-03-0.732D-03-0.263D-02-0.304D-02 0.572D-02
 Coeff:      0.163D-01-0.224D-02-0.232D-01-0.199D-01 0.808D-01 0.183D+00
 Coeff:     -0.302D-01-0.438D+00 0.865D-01 0.407D+00 0.741D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.13D-09 MaxDP=1.62D-07 DE=-1.30D-10 OVMax= 7.87D-07

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20014877     A.U. after   17 cycles
            NFock= 17  Conv=0.21D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896917686017D+03 PE=-1.071957225557D+04 EE= 2.989135792629D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Fri Mar  5 02:00:51 2021, MaxMem=   805306368 cpu:      4636.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 Leave Link  701 at Fri Mar  5 02:01:00 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Mar  5 02:01:00 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Mar  5 02:03:17 2021, MaxMem=   805306368 cpu:       547.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.08930723D+00-6.11915849D+00 2.45996993D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000051071   -0.000041738    0.000030189
      2        6           0.000067495    0.000118601   -0.000052880
      3        1          -0.000008460   -0.000013609    0.000010975
      4        1           0.000023322   -0.000048560   -0.000039640
      5        1          -0.000007687   -0.000013092   -0.000012998
      6        1           0.000006858   -0.000030566    0.000010820
      7        6          -0.000022437    0.000003980   -0.000012435
      8        6           0.000025520    0.000076528   -0.000072079
      9        1          -0.000007606   -0.000006436   -0.000010301
     10        1          -0.000011021    0.000017952   -0.000008650
     11        1          -0.000004427    0.000009210   -0.000020372
     12        6          -0.000096330   -0.000089263    0.000106816
     13        7           0.000023801   -0.000054302   -0.000030622
     14        1          -0.000009855   -0.000003918    0.000010742
     15        8           0.000058359    0.000025513    0.000001718
     16        1          -0.000002908    0.000013431   -0.000015060
     17        8           0.000038923    0.000076472   -0.000036477
     18       29           0.000048021   -0.000023584   -0.000011959
     19       17           0.000010293   -0.000003276    0.000028604
     20        8          -0.000102878    0.000089687    0.000010740
     21        8          -0.000029587    0.000116336    0.000072067
     22        1           0.000014655   -0.000068456    0.000062052
     23        1           0.000004283    0.000019027    0.000004934
     24        1          -0.000019724   -0.000009352   -0.000001932
     25        1          -0.000095385   -0.000047845   -0.000055296
     26        1           0.000031113    0.000008740   -0.000018557
     27        1           0.000032357   -0.000009262    0.000022449
     28        7          -0.000022374    0.000009054    0.000029957
     29        6           0.000036261   -0.000119315    0.000058962
     30        8          -0.000009570    0.000067158   -0.000045492
     31        8           0.000004388   -0.000032104    0.000154052
     32        1           0.000075884   -0.000003036   -0.000135306
     33        1           0.000014399   -0.000012347   -0.000024067
     34        1          -0.000012764   -0.000028794   -0.000005627
     35        1          -0.000001852    0.000007165   -0.000005326
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000154052 RMS     0.000047872
 Leave Link  716 at Fri Mar  5 02:03:17 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000139619 RMS     0.000027347
 Search for a local minimum.
 Step number  39 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27347D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     26   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39
 DE= -6.33D-06 DEPred=-1.49D-06 R= 4.23D+00
 TightC=F SS=  1.41D+00  RLast= 2.15D-02 DXNew= 1.4142D-01 6.4359D-02
 Trust test= 4.23D+00 RLast= 2.15D-02 DXMaxT set to 8.41D-02
 ITU=  1  1  1  1 -1  1 -1  1 -1  0  0 -1 -1  0 -1  0 -1  0  0 -1
 ITU=  0  0  0  0  0  0  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00131   0.00189   0.00326   0.00432   0.00467
     Eigenvalues ---    0.00535   0.00712   0.00743   0.00983   0.01261
     Eigenvalues ---    0.01505   0.01831   0.02034   0.02127   0.02778
     Eigenvalues ---    0.02815   0.02969   0.03419   0.03480   0.04057
     Eigenvalues ---    0.04303   0.04479   0.04841   0.05056   0.05248
     Eigenvalues ---    0.05448   0.05523   0.05615   0.05619   0.05783
     Eigenvalues ---    0.05908   0.06185   0.06730   0.06831   0.08270
     Eigenvalues ---    0.08584   0.09026   0.10004   0.10965   0.11616
     Eigenvalues ---    0.11757   0.12445   0.12982   0.13175   0.14062
     Eigenvalues ---    0.14782   0.15280   0.15780   0.15853   0.16002
     Eigenvalues ---    0.16027   0.16064   0.16127   0.16311   0.16594
     Eigenvalues ---    0.16597   0.17023   0.17337   0.18117   0.18344
     Eigenvalues ---    0.18907   0.20290   0.20827   0.24231   0.24945
     Eigenvalues ---    0.25362   0.27376   0.28758   0.30594   0.30787
     Eigenvalues ---    0.32506   0.34753   0.34995   0.35258   0.35404
     Eigenvalues ---    0.35435   0.35574   0.35610   0.35666   0.35772
     Eigenvalues ---    0.36554   0.41373   0.45133   0.45710   0.45828
     Eigenvalues ---    0.46336   0.48201   0.54635   0.56231   0.56385
     Eigenvalues ---    0.56471   0.56665   0.58032   0.64243   0.67532
     Eigenvalues ---    0.81774   1.02255   1.05146   1.43689
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37   36   35
 RFO step:  Lambda=-4.11747843D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  3.98D-05 SmlDif=  1.00D-05
 RMS Error=  0.1082449020D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.31569   -0.13614   -0.31062    0.06653    0.06455
 Iteration  1 RMS(Cart)=  0.00207309 RMS(Int)=  0.00000271
 Iteration  2 RMS(Cart)=  0.00001003 RMS(Int)=  0.00000060
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000060
 ITry= 1 IFail=0 DXMaxC= 8.74D-03 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87304  -0.00003   0.00001  -0.00021  -0.00020   2.87283
    R2        2.04699   0.00001  -0.00008   0.00010   0.00002   2.04701
    R3        2.04629   0.00003  -0.00001   0.00012   0.00011   2.04640
    R4        2.04826   0.00000  -0.00003   0.00004   0.00000   2.04827
    R5        2.05033   0.00001   0.00001   0.00013   0.00014   2.05047
    R6        2.81477   0.00000   0.00019  -0.00016   0.00003   2.81481
    R7        2.86201  -0.00002   0.00011  -0.00011   0.00001   2.86201
    R8        2.87795  -0.00001  -0.00001  -0.00005  -0.00006   2.87789
    R9        2.05020   0.00000  -0.00002  -0.00001  -0.00003   2.05017
   R10        2.05012   0.00000   0.00001   0.00000   0.00001   2.05013
   R11        2.04712   0.00000  -0.00001   0.00000  -0.00001   2.04711
   R12        2.87133   0.00002  -0.00006   0.00012   0.00005   2.87138
   R13        2.77901   0.00000   0.00007  -0.00001   0.00006   2.77907
   R14        2.05370   0.00001  -0.00001   0.00003   0.00003   2.05373
   R15        2.47944   0.00005   0.00009   0.00014   0.00023   2.47967
   R16        2.27265  -0.00007  -0.00008  -0.00007  -0.00015   2.27250
   R17        3.85197  -0.00003   0.00017  -0.00030  -0.00013   3.85184
   R18        1.91043  -0.00001   0.00000  -0.00001  -0.00001   1.91042
   R19        1.90638   0.00000   0.00002   0.00002   0.00004   1.90642
   R20        1.80653  -0.00001  -0.00002   0.00000  -0.00002   1.80651
   R21        4.27384   0.00001   0.00001  -0.00007  -0.00007   4.27377
   R22        3.92755  -0.00001  -0.00013  -0.00038  -0.00050   3.92704
   R23        3.93514  -0.00006  -0.00023  -0.00080  -0.00103   3.93411
   R24        1.80743  -0.00001   0.00002   0.00002   0.00003   1.80746
   R25        1.80641  -0.00003  -0.00011   0.00003  -0.00008   1.80634
   R26        1.80588   0.00003   0.00003   0.00007   0.00010   1.80598
   R27        1.81312   0.00000  -0.00004   0.00005   0.00001   1.81313
   R28        3.83001  -0.00010  -0.00036  -0.00275  -0.00311   3.82691
   R29        1.91776  -0.00002   0.00008  -0.00013  -0.00005   1.91771
   R30        1.91930  -0.00003   0.00015  -0.00016  -0.00001   1.91929
   R31        1.91883  -0.00001  -0.00002   0.00002   0.00000   1.91883
   R32        2.26217  -0.00003  -0.00006  -0.00001  -0.00007   2.26211
   R33        2.48505   0.00000   0.00001   0.00003   0.00004   2.48510
   R34        1.81020   0.00001   0.00004   0.00001   0.00006   1.81025
    A1        1.91313  -0.00001   0.00003  -0.00020  -0.00018   1.91295
    A2        1.92613  -0.00004   0.00019  -0.00025  -0.00006   1.92607
    A3        1.94538   0.00001   0.00012   0.00009   0.00021   1.94559
    A4        1.87403   0.00003  -0.00018   0.00038   0.00020   1.87423
    A5        1.90795   0.00000  -0.00002   0.00002   0.00000   1.90795
    A6        1.89571   0.00001  -0.00015  -0.00002  -0.00017   1.89554
    A7        1.92940  -0.00001  -0.00022  -0.00005  -0.00027   1.92913
    A8        1.92856   0.00000   0.00007   0.00016   0.00022   1.92878
    A9        1.98699   0.00005   0.00055   0.00047   0.00101   1.98801
   A10        1.85746  -0.00001  -0.00001  -0.00044  -0.00045   1.85701
   A11        1.88948  -0.00003  -0.00038  -0.00022  -0.00060   1.88888
   A12        1.86632   0.00000  -0.00004   0.00003  -0.00002   1.86630
   A13        1.94396  -0.00001   0.00000  -0.00007  -0.00008   1.94389
   A14        1.95505   0.00000  -0.00003   0.00000  -0.00003   1.95502
   A15        1.90488   0.00001   0.00005   0.00003   0.00008   1.90496
   A16        1.89672   0.00001   0.00003   0.00004   0.00007   1.89679
   A17        1.89721   0.00000   0.00000   0.00001   0.00001   1.89722
   A18        1.86352  -0.00001  -0.00005   0.00000  -0.00005   1.86347
   A19        1.99134   0.00002   0.00008   0.00006   0.00014   1.99148
   A20        1.96539   0.00000   0.00005  -0.00002   0.00002   1.96541
   A21        1.90973   0.00001  -0.00002   0.00016   0.00015   1.90988
   A22        1.88105  -0.00002  -0.00009  -0.00006  -0.00015   1.88090
   A23        1.83509  -0.00001  -0.00009  -0.00007  -0.00016   1.83493
   A24        1.87334   0.00000   0.00007  -0.00009  -0.00002   1.87332
   A25        2.06492   0.00001  -0.00007  -0.00010  -0.00017   2.06475
   A26        2.13039   0.00000  -0.00006   0.00004  -0.00003   2.13036
   A27        2.08735  -0.00001   0.00014   0.00007   0.00021   2.08755
   A28        1.99501  -0.00001  -0.00002   0.00005   0.00003   1.99505
   A29        1.91437  -0.00001   0.00000   0.00003   0.00004   1.91441
   A30        1.90765   0.00002  -0.00007  -0.00001  -0.00008   1.90757
   A31        1.82937   0.00003   0.00039   0.00038   0.00077   1.83014
   A32        1.96083  -0.00002  -0.00025  -0.00038  -0.00063   1.96020
   A33        1.84920   0.00000  -0.00003  -0.00007  -0.00009   1.84910
   A34        1.97546   0.00000  -0.00006   0.00008   0.00003   1.97548
   A35        1.55179   0.00002  -0.00007  -0.00004  -0.00010   1.55169
   A36        1.52101  -0.00002   0.00047   0.00029   0.00075   1.52176
   A37        1.58401   0.00000  -0.00020  -0.00004  -0.00024   1.58377
   A38        1.63343   0.00001  -0.00018  -0.00005  -0.00023   1.63320
   A39        1.93655  -0.00005  -0.00063  -0.00052  -0.00115   1.93539
   A40        2.09052   0.00007   0.00041   0.00052   0.00093   2.09145
   A41        1.86269   0.00000   0.00002   0.00019   0.00021   1.86290
   A42        1.99031  -0.00007  -0.00083  -0.00115  -0.00197   1.98834
   A43        1.97898   0.00004   0.00011  -0.00021  -0.00010   1.97888
   A44        1.86352   0.00000  -0.00013  -0.00002  -0.00015   1.86337
   A45        2.58812  -0.00006  -0.00001  -0.00007  -0.00008   2.58804
   A46        1.93185  -0.00002   0.00022  -0.00013   0.00009   1.93195
   A47        1.95113   0.00002   0.00007   0.00005   0.00011   1.95124
   A48        1.95024  -0.00001   0.00003  -0.00007  -0.00004   1.95020
   A49        1.88003   0.00001  -0.00009   0.00004  -0.00005   1.87998
   A50        1.88145   0.00001  -0.00010   0.00009  -0.00001   1.88144
   A51        1.86564   0.00000  -0.00015   0.00002  -0.00013   1.86551
   A52        2.12865   0.00002   0.00000   0.00003   0.00003   2.12868
   A53        2.05223   0.00001  -0.00010   0.00017   0.00007   2.05230
   A54        2.10229  -0.00002   0.00010  -0.00021  -0.00011   2.10218
   A55        1.98923  -0.00001  -0.00021   0.00102   0.00081   1.99004
   A56        2.25496  -0.00013  -0.00052  -0.00147  -0.00199   2.25296
   A57        2.01023   0.00014   0.00026   0.00022   0.00048   2.01072
   A58        3.15444  -0.00001   0.00028   0.00024   0.00052   3.15497
   A59        3.21744   0.00001  -0.00038  -0.00009  -0.00047   3.21697
   A60        3.06826  -0.00002  -0.00035  -0.00038  -0.00073   3.06752
   A61        3.04863  -0.00003   0.00022  -0.00169  -0.00147   3.04716
    D1        1.03829   0.00000  -0.00074  -0.00101  -0.00176   1.03654
    D2       -1.01331   0.00002  -0.00064  -0.00053  -0.00117  -1.01448
    D3       -3.11372  -0.00001  -0.00101  -0.00100  -0.00202  -3.11573
    D4       -1.02221  -0.00001  -0.00065  -0.00120  -0.00186  -1.02406
    D5       -3.07381   0.00001  -0.00055  -0.00072  -0.00127  -3.07508
    D6        1.10897  -0.00002  -0.00092  -0.00119  -0.00212   1.10685
    D7       -3.13023   0.00000  -0.00067  -0.00107  -0.00174  -3.13197
    D8        1.10135   0.00002  -0.00057  -0.00059  -0.00115   1.10020
    D9       -0.99906  -0.00001  -0.00094  -0.00106  -0.00200  -1.00106
   D10        1.09651  -0.00002   0.00036   0.00046   0.00083   1.09733
   D11       -0.99939  -0.00003   0.00028   0.00047   0.00075  -0.99865
   D12       -3.08957  -0.00003   0.00041   0.00045   0.00086  -3.08872
   D13       -0.99885   0.00000   0.00059   0.00071   0.00130  -0.99756
   D14       -3.09476  -0.00001   0.00051   0.00071   0.00122  -3.09354
   D15        1.09825  -0.00001   0.00064   0.00069   0.00133   1.09958
   D16       -3.01546   0.00004   0.00105   0.00116   0.00221  -3.01326
   D17        1.17182   0.00003   0.00097   0.00116   0.00213   1.17395
   D18       -0.91836   0.00003   0.00110   0.00114   0.00224  -0.91612
   D19        2.08739   0.00000   0.00078   0.00071   0.00149   2.08888
   D20       -1.06052   0.00001   0.00083   0.00048   0.00131  -1.05921
   D21       -2.04275   0.00000   0.00059   0.00080   0.00139  -2.04136
   D22        1.09253   0.00001   0.00064   0.00057   0.00121   1.09374
   D23       -0.04766  -0.00003   0.00037   0.00020   0.00057  -0.04709
   D24        3.08762  -0.00002   0.00042  -0.00003   0.00039   3.08801
   D25        1.01643  -0.00001   0.00011   0.00008   0.00019   1.01661
   D26       -1.13496   0.00000   0.00013   0.00013   0.00026  -1.13470
   D27        3.06645   0.00000   0.00003   0.00014   0.00017   3.06662
   D28       -1.11203  -0.00001   0.00009   0.00009   0.00017  -1.11186
   D29        3.01977   0.00000   0.00011   0.00013   0.00024   3.02001
   D30        0.93799   0.00000   0.00001   0.00014   0.00015   0.93814
   D31        3.11127  -0.00001   0.00013   0.00007   0.00020   3.11147
   D32        0.95988   0.00000   0.00016   0.00012   0.00028   0.96016
   D33       -1.12190   0.00000   0.00005   0.00013   0.00018  -1.12171
   D34        0.75219  -0.00001   0.00022  -0.00139  -0.00117   0.75102
   D35       -2.42462   0.00003   0.00030  -0.00115  -0.00084  -2.42547
   D36        2.94863  -0.00001   0.00026  -0.00142  -0.00115   2.94747
   D37       -0.22818   0.00003   0.00035  -0.00118  -0.00083  -0.22901
   D38       -1.34031  -0.00003   0.00025  -0.00158  -0.00132  -1.34163
   D39        1.76607   0.00002   0.00034  -0.00134  -0.00100   1.76507
   D40        2.77242   0.00002   0.00084   0.00011   0.00095   2.77338
   D41        0.72412   0.00000   0.00036  -0.00043  -0.00007   0.72405
   D42       -1.29621   0.00000   0.00043  -0.00036   0.00007  -1.29614
   D43        0.56072   0.00001   0.00078   0.00009   0.00087   0.56159
   D44       -1.48758  -0.00001   0.00029  -0.00045  -0.00015  -1.48774
   D45        2.77527  -0.00001   0.00037  -0.00038  -0.00001   2.77526
   D46       -1.40794   0.00002   0.00089   0.00024   0.00114  -1.40680
   D47        2.82694   0.00000   0.00041  -0.00029   0.00012   2.82706
   D48        0.80661   0.00001   0.00048  -0.00022   0.00026   0.80687
   D49       -0.03999   0.00001  -0.00005  -0.00004  -0.00009  -0.04009
   D50        3.13593  -0.00003  -0.00013  -0.00028  -0.00041   3.13552
   D51        1.09749   0.00002  -0.00039   0.00016  -0.00023   1.09727
   D52       -2.14238  -0.00001  -0.00016  -0.00155  -0.00171  -2.14409
   D53       -3.08924   0.00002  -0.00013   0.00049   0.00035  -3.08888
   D54       -0.04592  -0.00001   0.00009  -0.00122  -0.00113  -0.04705
   D55       -1.08931   0.00002  -0.00006   0.00044   0.00038  -1.08893
   D56        1.95400  -0.00001   0.00016  -0.00126  -0.00110   1.95290
   D57       -2.93944   0.00002   0.00000   0.00190   0.00190  -2.93754
   D58        1.16136   0.00001   0.00022   0.00168   0.00191   1.16327
   D59        0.12803   0.00001  -0.00038   0.00148   0.00111   0.12914
   D60       -2.05435   0.00000  -0.00016   0.00127   0.00111  -2.05323
   D61       -0.53222   0.00002   0.00132   0.00371   0.00503  -0.52719
   D62        1.61557   0.00000   0.00045   0.00218   0.00263   1.61820
   D63       -2.70393   0.00001   0.00153   0.00398   0.00551  -2.69842
   D64       -0.55615  -0.00001   0.00066   0.00245   0.00311  -0.55304
   D65        2.41587  -0.00001   0.00124   0.00172   0.00295   2.41882
   D66       -1.72951  -0.00002   0.00050   0.00061   0.00111  -1.72840
   D67       -0.65239   0.00001   0.00159   0.00210   0.00369  -0.64870
   D68        1.48542  -0.00001   0.00085   0.00099   0.00184   1.48726
   D69        0.20214   0.00001   0.00222   0.00083   0.00305   0.20518
   D70        2.40874  -0.00004   0.00113  -0.00081   0.00032   2.40906
   D71       -0.13441   0.00001  -0.00393  -0.00260  -0.00653  -0.14094
   D72       -3.00498  -0.00002  -0.00183  -0.00161  -0.00344  -3.00842
   D73       -2.95527   0.00005   0.00110   0.00246   0.00356  -2.95171
   D74       -0.04498   0.00004  -0.00081   0.00132   0.00051  -0.04448
   D75        0.18011   0.00006   0.00115   0.00224   0.00339   0.18349
   D76        3.09040   0.00005  -0.00077   0.00109   0.00033   3.09072
         Item               Value     Threshold  Converged?
 Maximum Force            0.000140     0.000450     YES
 RMS     Force            0.000027     0.000300     YES
 Maximum Displacement     0.008740     0.001800     NO 
 RMS     Displacement     0.002071     0.001200     NO 
 Predicted change in Energy=-9.853575D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Mar  5 02:03:17 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.869221    1.505440   -0.467495
      2          6           0       -4.106823    0.360267    0.179381
      3          1           0       -5.852693    1.585627   -0.020570
      4          1           0       -5.008639    1.315614   -1.524482
      5          1           0       -4.344792    2.446892   -0.351429
      6          1           0       -4.640005   -0.575286    0.045894
      7          6           0        3.103573    2.879271   -0.475829
      8          6           0        2.509419    1.670155    0.234299
      9          1           0        3.246644    2.685735   -1.533699
     10          1           0        4.053842    3.177239   -0.045507
     11          1           0        2.432117    3.722052   -0.364590
     12          6           0        3.345089    0.406899    0.113330
     13          7           0        1.149542    1.354647   -0.228202
     14          1           0        2.450406    1.870257    1.300873
     15          8           0        4.645420    0.504791    0.259571
     16          1           0        4.941955    1.402840    0.399011
     17          8           0        2.847932   -0.671736   -0.075151
     18         29           0        0.561962   -0.562244    0.139185
     19         17           0        0.074456   -2.731154    0.555023
     20          8           0        0.732877   -0.182214    2.175081
     21          8           0        0.234908   -0.745965   -1.908583
     22          1           0        0.524258   -1.580307   -2.273933
     23          1           0        1.100245    1.452822   -1.233165
     24          1           0        0.503765    2.032032    0.148454
     25          1           0       -0.685255   -0.638735   -2.158346
     26          1           0        0.682838   -0.993704    2.678879
     27          1           0        0.139583    0.439052    2.594271
     28          7           0       -3.993028    0.573424    1.649182
     29          6           0       -2.699280    0.183109   -0.350888
     30          8           0       -1.739049    0.271767    0.358365
     31          8           0       -2.559755   -0.082372   -1.631289
     32          1           0       -3.378306   -0.179522   -2.119341
     33          1           0       -4.910513    0.578976    2.082809
     34          1           0       -3.542258    1.456766    1.868383
     35          1           0       -3.444095   -0.156097    2.093599
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520237   0.000000
     3  H    1.083231   2.142323   0.000000
     4  H    1.082909   2.151537   1.745591   0.000000
     5  H    1.083896   2.166193   1.767770   1.759698   0.000000
     6  H    2.155349   1.085062   2.478826   2.485453   3.062446
     7  C    8.090298   7.665800   9.060655   8.327826   7.461941
     8  C    7.413770   6.744886   8.366423   7.729179   6.922904
     9  H    8.270258   7.900375   9.289658   8.368215   7.686658
    10  H    9.088127   8.636108  10.033608   9.369183   8.435878
    11  H    7.631087   7.372600   8.562753   7.905766   6.895846
    12  C    8.307770   7.452351   9.273971   8.561131   7.969432
    13  N    6.025405   5.365099   7.009119   6.293255   5.603203
    14  H    7.539042   6.821661   8.412412   7.995474   7.016930
    15  O    9.594703   8.753804  10.557323   9.850946   9.217862
    16  H    9.849901   9.111289  10.804346  10.135175   9.375333
    17  O    8.027982   7.035513   8.988857   8.232608   7.844581
    18  Cu   5.843041   4.759223   6.766585   6.109480   5.776836
    19  Cl   6.590464   5.213548   7.355067   6.821916   6.867573
    20  O    6.419882   5.263060   7.163510   6.992515   6.251253
    21  O    5.761744   4.943073   6.786737   5.647338   5.795922
    22  H    6.471064   5.588514   7.467683   6.289753   6.604695
    23  H    6.018600   5.504773   7.059134   6.117365   5.604825
    24  H    5.433753   4.904414   6.374355   5.805047   4.891880
    25  H    4.996202   4.262640   6.018330   4.786744   5.116469
    26  H    6.853521   5.569702   7.526828   7.442722   6.804228
    27  H    5.966550   4.885680   6.637726   6.651066   5.728716
    28  N    2.473195   1.489531   2.696476   3.413863   2.763343
    29  C    2.543777   1.514513   3.467014   2.827195   2.798646
    30  O    3.464386   2.376178   4.334961   3.914709   3.467689
    31  O    3.034666   2.422370   4.027416   2.821845   3.349862
    32  H    2.791150   2.471079   3.693669   2.290694   3.310236
    33  H    2.713686   2.077688   2.515005   3.683044   3.120042
    34  H    2.686918   2.091356   2.987116   3.698883   2.559683
    35  H    3.369109   2.090472   3.647555   4.207641   3.683065
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.495243   0.000000
     8  C    7.496116   1.522912   0.000000
     9  H    8.679205   1.084903   2.168115   0.000000
    10  H    9.469571   1.084884   2.175968   1.762912   0.000000
    11  H    8.285560   1.083285   2.138907   1.761881   1.740296
    12  C    8.045555   2.553050   1.519471   2.813449   2.863974
    13  N    6.108896   2.490790   1.470619   2.806058   3.433684
    14  H    7.604576   2.145088   1.086786   3.055126   2.468187
    15  O    9.350472   2.925108   2.433353   3.151017   2.754090
    16  H    9.790384   2.514924   2.452717   2.873198   2.033429
    17  O    7.489536   3.582673   2.386378   3.682248   4.033572
    18  Cu   5.202819   4.322274   2.963991   4.533810   5.119675
    19  Cl   5.208946   6.458721   5.040182   6.615756   7.148795
    20  O    5.792736   4.692570   3.217765   5.319701   5.219746
    21  O    5.254892   4.839871   3.950060   4.581229   5.783324
    22  H    5.749894   5.456544   4.560438   5.114533   6.329146
    23  H    6.220907   2.573254   2.046083   2.493477   3.620481
    24  H    5.767754   2.804736   2.039847   3.283345   3.735260
    25  H    4.527996   5.437135   4.611037   5.186725   6.440868
    26  H    5.953178   5.550862   4.050742   6.152820   6.015207
    27  H    5.510677   4.915834   3.563875   5.633964   5.457795
    28  N    2.075727   7.758502   6.744371   8.185686   8.625773
    29  C    2.121088   6.399843   5.448329   6.558673   7.393425
    30  O    3.038203   5.562908   4.474412   5.853571   6.493264
    31  O    2.717231   6.494590   5.678758   6.433212   7.541846
    32  H    2.537076   7.353373   6.605015   7.241729   8.414598
    33  H    2.356802   8.721442   7.724186   9.168248   9.572897
    34  H    2.942065   7.189292   6.272046   7.692445   8.020208
    35  H    2.408114   7.660769   6.498964   8.123995   8.479739
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471623   0.000000
    13  N    2.695961   2.415637   0.000000
    14  H    2.490631   2.086177   2.072720   0.000000
    15  O    3.954624   1.312185   3.630612   2.786915   0.000000
    16  H    3.501588   1.903548   3.844232   2.690660   0.955964
    17  O    4.422900   1.202557   2.648430   2.917738   2.174216
    18  Cu   4.701751   2.947152   2.038307   3.291322   4.222284
    19  Cl   6.931675   4.554066   4.296862   5.232057   5.608240
    20  O    4.957886   3.379575   2.882936   2.815455   4.410119
    21  O    5.212947   3.884643   2.841268   4.696131   5.071282
    22  H    5.949834   4.195843   3.631797   5.328759   5.267851
    23  H    2.770868   2.818924   1.010950   2.901471   3.961728
    24  H    2.614942   3.273441   1.008835   2.267962   4.415668
    25  H    5.652612   4.743156   3.326485   5.300339   5.964064
    26  H    5.878863   3.953645   3.766123   3.636684   4.878585
    27  H    4.978821   4.053563   3.134435   3.010171   5.075206
    28  N    7.433144   7.498969   5.530001   6.581864   8.749772
    29  C    6.233420   6.066298   4.025044   5.665160   7.377042
    30  O    5.461296   5.091833   3.140166   4.582033   6.389484
    31  O    6.402886   6.176590   4.218123   6.124708   7.472259
    32  H    7.215430   7.108639   5.141156   7.062105   8.396885
    33  H    8.353615   8.489018   6.531975   7.514117   9.728595
    34  H    6.768370   7.184565   5.139949   6.033660   8.398368
    35  H    7.457385   7.094466   5.364197   6.283285   8.321099
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985570   0.000000
    18  Cu   4.807640   2.298606   0.000000
    19  Cl   6.388020   3.511481   2.261582   0.000000
    20  O    4.835614   3.126761   2.078102   3.091149   0.000000
    21  O    5.665566   3.192942   2.081843   3.167976   4.152360
    22  H    5.963207   3.325599   2.619353   3.087032   4.668181
    23  H    4.174354   2.984821   2.496715   4.664281   3.797953
    24  H    4.489565   3.585455   2.594946   4.799745   3.010415
    25  H    6.509500   4.101731   2.615348   3.509665   4.582368
    26  H    5.392708   3.517951   2.578917   2.810628   0.956468
    27  H    5.367573   3.961669   2.684855   3.770011   0.955871
    28  N    9.060066   7.163972   4.931305   5.353676   4.814742
    29  C    7.774224   5.619462   3.381038   4.123980   4.277111
    30  O    6.776194   4.703035   2.457289   3.513547   3.101125
    31  O    7.912245   5.657915   3.620770   4.328403   5.033870
    32  H    8.835876   6.571684   4.557754   5.058123   5.945073
    33  H   10.029210   8.149512   5.918449   6.175841   5.695241
    34  H    8.610681   7.010162   4.889902   5.687196   4.588801
    35  H    8.696422   6.675251   4.475845   4.623671   4.177848
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955684   0.000000
    23  H    2.457572   3.258041   0.000000
    24  H    3.467124   4.349411   1.612497   0.000000
    25  H    0.959468   1.537153   2.901478   3.723988   0.000000
    26  H    4.615931   4.989950   4.632905   3.948443   5.039486
    27  H    4.657150   5.284430   4.074294   2.941469   4.942606
    28  N    5.681014   6.358873   5.917998   4.959927   5.187289
    29  C    3.449500   4.147160   4.102069   3.731937   2.828185
    30  O    3.173537   3.934683   3.462579   2.858813   2.876340
    31  O    2.885721   3.488257   3.988850   4.125935   2.025112
    32  H    3.663412   4.149229   4.848430   5.010423   2.732201
    33  H    6.645452   7.292492   6.920152   5.930220   6.109257
    34  H    5.777930   6.551270   5.583229   4.433890   5.363593
    35  H    5.468132   6.070547   5.857219   4.914987   5.091481
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534625   0.000000
    28  N    5.037846   4.241430   0.000000
    29  C    4.690746   4.098611   2.413796   0.000000
    30  O    3.584932   2.925153   2.614886   1.197056   0.000000
    31  O    5.470144   5.041197   3.639483   1.315057   2.181214
    32  H    6.338666   5.914078   3.891861   1.928731   3.004971
    33  H    5.840736   5.077858   1.014811   3.311970   3.623019
    34  H    4.951074   3.888265   1.015646   2.694063   2.633617
    35  H    4.251554   3.667101   1.015399   2.577853   2.470078
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957945   0.000000
    33  H    4.444993   4.536633   0.000000
    34  H    3.947399   4.313497   1.639700   0.000000
    35  H    3.829136   4.213519   1.640375   1.631467   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.89D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.817491   -1.682957   -0.271606
      2          6           0        4.087778   -0.428820    0.182023
      3          1           0        5.796010   -1.721648    0.191420
      4          1           0        4.967435   -1.664457   -1.343924
      5          1           0        4.263832   -2.578817   -0.015230
      6          1           0        4.650081    0.458240   -0.090560
      7          6           0       -3.193673   -2.804008   -0.139591
      8          6           0       -2.565807   -1.517145    0.379090
      9          1           0       -3.325964   -2.773597   -1.215968
     10          1           0       -4.154585   -3.002906    0.323078
     11          1           0       -2.548967   -3.638698    0.107701
     12          6           0       -3.361669   -0.263950    0.055209
     13          7           0       -1.194801   -1.318106   -0.114311
     14          1           0       -2.517775   -1.550188    1.464311
     15          8           0       -4.665041   -0.299204    0.202890
     16          1           0       -4.989685   -1.155331    0.477699
     17          8           0       -2.830725    0.756873   -0.294305
     18         29           0       -0.550192    0.614326   -0.044430
     19         17           0        0.001927    2.806106    0.033148
     20          8           0       -0.741872    0.561576    2.024140
     21          8           0       -0.208433    0.466768   -2.092722
     22          1           0       -0.470334    1.242169   -2.586172
     23          1           0       -1.144028   -1.573171   -1.091237
     24          1           0       -0.571868   -1.947357    0.369161
     25          1           0        0.709110    0.294645   -2.314234
     26          1           0       -0.669161    1.439837    2.395896
     27          1           0       -0.169862   -0.004079    2.540405
     28          7           0        3.960870   -0.406759    1.665973
     29          6           0        2.688750   -0.294792   -0.382340
     30          8           0        1.723066   -0.243252    0.323167
     31          8           0        2.563219   -0.228144   -1.689694
     32          1           0        3.386558   -0.232610   -2.179338
     33          1           0        4.875790   -0.371875    2.103632
     34          1           0        3.482158   -1.231353    2.015854
     35          1           0        3.432644    0.399095    1.986303
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6007272      0.2192613      0.1951274
 Leave Link  202 at Fri Mar  5 02:03:17 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.3640874620 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2634
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.10D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     154
 GePol: Fraction of low-weight points (<1% of avg)   =       5.85%
 GePol: Cavity surface area                          =    349.337 Ang**2
 GePol: Cavity volume                                =    366.253 Ang**3
 Leave Link  301 at Fri Mar  5 02:03:17 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.84D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   543   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Mar  5 02:03:18 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Mar  5 02:03:18 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000005   -0.000049   -0.000121 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Fri Mar  5 02:03:19 2021, MaxMem=   805306368 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20813868.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2606.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.12D-15 for   2218   1295.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for    641.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.17D-12 for   1392   1357.
 E= -2901.20013735673    
 DIIS: error= 6.12D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20013735673     IErMin= 1 ErrMin= 6.12D-05
 ErrMax= 6.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 3.82D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=5.47D-05 MaxDP=9.46D-03              OVMax= 5.39D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.87D-05    CP:  1.00D+00
 E= -2901.20014999259     Delta-E=       -0.000012635862 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20014999259     IErMin= 2 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.82D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D+00 0.112D+01
 Coeff:     -0.123D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.24D-06 MaxDP=6.01D-04 DE=-1.26D-05 OVMax= 1.38D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.06D-06    CP:  1.00D+00  1.02D+00
 E= -2901.20015043429     Delta-E=       -0.000000441703 Rises=F Damp=F
 DIIS: error= 8.98D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20015043429     IErMin= 3 ErrMin= 8.98D-06
 ErrMax= 8.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 1.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.625D-01 0.468D+00 0.594D+00
 Coeff:     -0.625D-01 0.468D+00 0.594D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.66D-07 MaxDP=8.27D-05 DE=-4.42D-07 OVMax= 3.90D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.10D-07    CP:  1.00D+00  1.02D+00  9.66D-01
 E= -2901.20015048521     Delta-E=       -0.000000050915 Rises=F Damp=F
 DIIS: error= 6.59D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20015048521     IErMin= 4 ErrMin= 6.59D-06
 ErrMax= 6.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-08 BMatP= 3.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-02-0.123D-01 0.279D+00 0.737D+00
 Coeff:     -0.404D-02-0.123D-01 0.279D+00 0.737D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.98D-07 MaxDP=6.67D-05 DE=-5.09D-08 OVMax= 3.56D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.25D-07    CP:  1.00D+00  1.02D+00  1.01D+00  1.13D+00
 E= -2901.20015049824     Delta-E=       -0.000000013031 Rises=F Damp=F
 DIIS: error= 6.17D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20015049824     IErMin= 5 ErrMin= 6.17D-06
 ErrMax= 6.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 6.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.463D-02-0.603D-01 0.951D-01 0.419D+00 0.541D+00
 Coeff:      0.463D-02-0.603D-01 0.951D-01 0.419D+00 0.541D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=2.16D-05 DE=-1.30D-08 OVMax= 2.68D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  1.00D+00  1.02D+00  1.03D+00  1.13D+00  1.02D+00
 E= -2901.20015050325     Delta-E=       -0.000000005012 Rises=F Damp=F
 DIIS: error= 5.72D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20015050325     IErMin= 6 ErrMin= 5.72D-06
 ErrMax= 5.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 1.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-02-0.111D-01-0.298D-01-0.411D-01 0.102D+00 0.979D+00
 Coeff:      0.165D-02-0.111D-01-0.298D-01-0.411D-01 0.102D+00 0.979D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=1.23D-05 DE=-5.01D-09 OVMax= 4.12D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  1.00D+00  1.02D+00  1.04D+00  1.15D+00  1.02D+00
                    CP:  1.61D+00
 E= -2901.20015050901     Delta-E=       -0.000000005762 Rises=F Damp=F
 DIIS: error= 5.19D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20015050901     IErMin= 7 ErrMin= 5.19D-06
 ErrMax= 5.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 3.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-02 0.330D-01-0.540D-01-0.233D+00-0.302D+00 0.400D-01
 Coeff-Com:  0.152D+01
 Coeff:     -0.244D-02 0.330D-01-0.540D-01-0.233D+00-0.302D+00 0.400D-01
 Coeff:      0.152D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.89D-07 MaxDP=2.24D-05 DE=-5.76D-09 OVMax= 7.55D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  1.00D+00  1.02D+00  1.04D+00  1.18D+00  1.19D+00
                    CP:  2.45D+00  1.98D+00
 E= -2901.20015051776     Delta-E=       -0.000000008750 Rises=F Damp=F
 DIIS: error= 4.21D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20015051776     IErMin= 8 ErrMin= 4.21D-06
 ErrMax= 4.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 2.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.361D-02 0.361D-01-0.335D-02-0.116D+00-0.301D+00-0.106D+01
 Coeff-Com:  0.958D+00 0.149D+01
 Coeff:     -0.361D-02 0.361D-01-0.335D-02-0.116D+00-0.301D+00-0.106D+01
 Coeff:      0.958D+00 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.18D-07 MaxDP=3.77D-05 DE=-8.75D-09 OVMax= 1.27D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.38D-07    CP:  1.00D+00  1.02D+00  1.03D+00  1.24D+00  1.42D+00
                    CP:  3.00D+00  3.00D+00  2.66D+00
 E= -2901.20015052868     Delta-E=       -0.000000010915 Rises=F Damp=F
 DIIS: error= 2.54D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20015052868     IErMin= 9 ErrMin= 2.54D-06
 ErrMax= 2.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-10 BMatP= 2.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.529D-03-0.133D-01 0.472D-01 0.152D+00 0.150D+00-0.547D+00
 Coeff-Com: -0.100D+01 0.723D+00 0.149D+01
 Coeff:      0.529D-03-0.133D-01 0.472D-01 0.152D+00 0.150D+00-0.547D+00
 Coeff:     -0.100D+01 0.723D+00 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.78D-07 MaxDP=4.50D-05 DE=-1.09D-08 OVMax= 1.53D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.40D-07    CP:  1.00D+00  1.02D+00  1.03D+00  1.27D+00  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.85D+00
 E= -2901.20015053518     Delta-E=       -0.000000006501 Rises=F Damp=F
 DIIS: error= 8.07D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20015053518     IErMin=10 ErrMin= 8.07D-07
 ErrMax= 8.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 9.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-02-0.165D-01 0.215D-01 0.986D-01 0.154D+00 0.709D-01
 Coeff-Com: -0.748D+00-0.115D+00 0.706D+00 0.828D+00
 Coeff:      0.125D-02-0.165D-01 0.215D-01 0.986D-01 0.154D+00 0.709D-01
 Coeff:     -0.748D+00-0.115D+00 0.706D+00 0.828D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=1.48D-05 DE=-6.50D-09 OVMax= 5.14D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.32D-08    CP:  1.00D+00  1.02D+00  1.04D+00  1.28D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
 E= -2901.20015053574     Delta-E=       -0.000000000558 Rises=F Damp=F
 DIIS: error= 4.13D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20015053574     IErMin=11 ErrMin= 4.13D-07
 ErrMax= 4.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 2.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-03-0.185D-02-0.161D-02 0.489D-03 0.130D-01 0.894D-01
 Coeff-Com: -0.234D-01-0.124D+00-0.473D-01 0.163D+00 0.932D+00
 Coeff:      0.202D-03-0.185D-02-0.161D-02 0.489D-03 0.130D-01 0.894D-01
 Coeff:     -0.234D-01-0.124D+00-0.473D-01 0.163D+00 0.932D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.66D-08 MaxDP=3.03D-06 DE=-5.58D-10 OVMax= 8.44D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.29D-08    CP:  1.00D+00  1.02D+00  1.04D+00  1.29D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.20D+00
 E= -2901.20015053583     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 3.26D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20015053583     IErMin=12 ErrMin= 3.26D-07
 ErrMax= 3.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 2.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-03 0.230D-02-0.420D-02-0.172D-01-0.218D-01 0.156D-01
 Coeff-Com:  0.125D+00-0.215D-01-0.140D+00-0.901D-01 0.299D+00 0.853D+00
 Coeff:     -0.154D-03 0.230D-02-0.420D-02-0.172D-01-0.218D-01 0.156D-01
 Coeff:      0.125D+00-0.215D-01-0.140D+00-0.901D-01 0.299D+00 0.853D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.39D-09 MaxDP=1.41D-06 DE=-9.55D-11 OVMax= 2.36D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.23D-09    CP:  1.00D+00  1.02D+00  1.04D+00  1.29D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.26D+00  1.37D+00
 E= -2901.20015053574     Delta-E=        0.000000000086 Rises=F Damp=F
 DIIS: error= 2.83D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2901.20015053583     IErMin=13 ErrMin= 2.83D-07
 ErrMax= 2.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-12 BMatP= 1.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.641D-04 0.523D-03 0.101D-02 0.960D-03-0.165D-02-0.366D-01
 Coeff-Com:  0.117D-02 0.474D-01 0.249D-01-0.505D-01-0.350D+00-0.550D-01
 Coeff-Com:  0.142D+01
 Coeff:     -0.641D-04 0.523D-03 0.101D-02 0.960D-03-0.165D-02-0.366D-01
 Coeff:      0.117D-02 0.474D-01 0.249D-01-0.505D-01-0.350D+00-0.550D-01
 Coeff:      0.142D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.23D-09 MaxDP=9.22D-07 DE= 8.64D-11 OVMax= 3.08D-06

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20015054     A.U. after   13 cycles
            NFock= 13  Conv=0.92D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918178648D+03 PE=-1.071965813890D+04 EE= 2.989175722259D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Fri Mar  5 02:18:15 2021, MaxMem=   805306368 cpu:      3583.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 Leave Link  701 at Fri Mar  5 02:18:23 2021, MaxMem=   805306368 cpu:        33.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Mar  5 02:18:23 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Mar  5 02:20:40 2021, MaxMem=   805306368 cpu:       547.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.09847251D+00-6.11577072D+00 2.45563005D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000022285   -0.000008394   -0.000022026
      2        6           0.000027308   -0.000059293    0.000016647
      3        1          -0.000006201   -0.000008332   -0.000003656
      4        1           0.000005868   -0.000032528   -0.000003320
      5        1           0.000008479   -0.000022757   -0.000009611
      6        1           0.000009751   -0.000005025   -0.000006044
      7        6          -0.000018988   -0.000001969   -0.000002132
      8        6           0.000001779    0.000032446   -0.000057828
      9        1           0.000000625   -0.000000668   -0.000020041
     10        1          -0.000010850    0.000022538   -0.000011859
     11        1          -0.000008319    0.000008716   -0.000020675
     12        6           0.000024364    0.000072338    0.000066663
     13        7           0.000001612    0.000005647   -0.000010729
     14        1          -0.000016941    0.000010073    0.000001148
     15        8          -0.000030006   -0.000052039    0.000002014
     16        1          -0.000016840    0.000018461   -0.000011449
     17        8           0.000035957   -0.000013772   -0.000025952
     18       29           0.000050051    0.000022697    0.000009759
     19       17           0.000001213   -0.000025368    0.000026144
     20        8          -0.000022471    0.000013907    0.000023537
     21        8           0.000027563    0.000026025    0.000054269
     22        1           0.000003855   -0.000023968    0.000045207
     23        1           0.000009588    0.000005545   -0.000000129
     24        1          -0.000014896   -0.000016264   -0.000009435
     25        1          -0.000102082   -0.000015662   -0.000048975
     26        1           0.000020981    0.000042170    0.000005796
     27        1          -0.000000823    0.000017438    0.000020464
     28        7           0.000007220    0.000041249    0.000034459
     29        6          -0.000035406   -0.000023963    0.000006162
     30        8           0.000009773    0.000034858   -0.000014478
     31        8          -0.000010653   -0.000045228    0.000110588
     32        1           0.000072680   -0.000008033   -0.000082049
     33        1           0.000004386    0.000000929   -0.000023850
     34        1          -0.000006360   -0.000011020   -0.000022336
     35        1           0.000000069   -0.000000756   -0.000016286
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000110588 RMS     0.000030120
 Leave Link  716 at Fri Mar  5 02:20:40 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000107491 RMS     0.000022029
 Search for a local minimum.
 Step number  40 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22029D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     26   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40
 DE= -1.77D-06 DEPred=-9.85D-07 R= 1.79D+00
 TightC=F SS=  1.41D+00  RLast= 1.73D-02 DXNew= 1.4142D-01 5.1814D-02
 Trust test= 1.79D+00 RLast= 1.73D-02 DXMaxT set to 8.41D-02
 ITU=  1  1  1  1  1 -1  1 -1  1 -1  0  0 -1 -1  0 -1  0 -1  0  0
 ITU= -1  0  0  0  0  0  0  0  0  1  0  0  1 -1  1  1  0 -1 -1  0
     Eigenvalues ---    0.00120   0.00219   0.00318   0.00436   0.00466
     Eigenvalues ---    0.00540   0.00719   0.00735   0.01051   0.01263
     Eigenvalues ---    0.01525   0.01818   0.02016   0.02126   0.02519
     Eigenvalues ---    0.02816   0.02989   0.03102   0.03490   0.04051
     Eigenvalues ---    0.04277   0.04727   0.04863   0.05099   0.05236
     Eigenvalues ---    0.05446   0.05542   0.05614   0.05631   0.05782
     Eigenvalues ---    0.05940   0.06106   0.06663   0.06905   0.07960
     Eigenvalues ---    0.08585   0.09239   0.09996   0.10367   0.11643
     Eigenvalues ---    0.11743   0.12342   0.12970   0.13074   0.13980
     Eigenvalues ---    0.14619   0.15112   0.15804   0.15871   0.16008
     Eigenvalues ---    0.16016   0.16078   0.16105   0.16485   0.16640
     Eigenvalues ---    0.16739   0.17078   0.17212   0.18134   0.18292
     Eigenvalues ---    0.19099   0.20196   0.20776   0.24084   0.24946
     Eigenvalues ---    0.25226   0.27684   0.29098   0.30594   0.31159
     Eigenvalues ---    0.32692   0.34756   0.35024   0.35271   0.35405
     Eigenvalues ---    0.35430   0.35577   0.35607   0.35663   0.35801
     Eigenvalues ---    0.36678   0.41542   0.45126   0.45787   0.45872
     Eigenvalues ---    0.46393   0.47732   0.54595   0.56237   0.56399
     Eigenvalues ---    0.56481   0.56659   0.58315   0.64293   0.69088
     Eigenvalues ---    0.84157   1.02656   1.05337   1.43407
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39   38   37   36
 RFO step:  Lambda=-2.02037638D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  5.34D-06 SmlDif=  1.00D-05
 RMS Error=  0.7153204645D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.31487   -0.28635   -0.03930   -0.11691    0.12769
 Iteration  1 RMS(Cart)=  0.00124065 RMS(Int)=  0.00000171
 Iteration  2 RMS(Cart)=  0.00000110 RMS(Int)=  0.00000153
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000153
 ITry= 1 IFail=0 DXMaxC= 5.69D-03 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87283   0.00000  -0.00005   0.00001  -0.00004   2.87279
    R2        2.04701   0.00001   0.00001  -0.00002  -0.00001   2.04700
    R3        2.04640   0.00000   0.00004  -0.00003   0.00001   2.04641
    R4        2.04827   0.00000   0.00000   0.00000   0.00000   2.04827
    R5        2.05047  -0.00001   0.00003  -0.00001   0.00003   2.05050
    R6        2.81481  -0.00002   0.00003  -0.00001   0.00002   2.81483
    R7        2.86201  -0.00004   0.00003  -0.00014  -0.00011   2.86190
    R8        2.87789   0.00000  -0.00002  -0.00002  -0.00004   2.87785
    R9        2.05017   0.00001  -0.00001   0.00002   0.00001   2.05018
   R10        2.05013   0.00000   0.00000   0.00000   0.00001   2.05014
   R11        2.04711   0.00000   0.00000   0.00000   0.00000   2.04711
   R12        2.87138   0.00003   0.00003   0.00002   0.00005   2.87143
   R13        2.77907  -0.00002   0.00004  -0.00008  -0.00005   2.77902
   R14        2.05373   0.00001   0.00001   0.00002   0.00003   2.05376
   R15        2.47967  -0.00005   0.00006   0.00001   0.00007   2.47974
   R16        2.27250   0.00001  -0.00005   0.00000  -0.00005   2.27246
   R17        3.85184  -0.00001   0.00002  -0.00023  -0.00022   3.85162
   R18        1.91042   0.00000  -0.00001   0.00000  -0.00001   1.91041
   R19        1.90642  -0.00001   0.00001   0.00000   0.00001   1.90643
   R20        1.80651  -0.00001  -0.00001   0.00000  -0.00001   1.80650
   R21        4.27377   0.00003  -0.00005   0.00012   0.00007   4.27384
   R22        3.92704   0.00003  -0.00004  -0.00002  -0.00007   3.92698
   R23        3.93411  -0.00001  -0.00018  -0.00024  -0.00042   3.93369
   R24        1.80746  -0.00002   0.00000  -0.00003  -0.00002   1.80744
   R25        1.80634   0.00001  -0.00005   0.00002  -0.00003   1.80630
   R26        1.80598   0.00000   0.00004  -0.00001   0.00003   1.80601
   R27        1.81313   0.00006   0.00001   0.00008   0.00009   1.81322
   R28        3.82691  -0.00006  -0.00157  -0.00208  -0.00365   3.82326
   R29        1.91771  -0.00001  -0.00003   0.00001  -0.00002   1.91770
   R30        1.91929  -0.00002   0.00001   0.00000   0.00000   1.91930
   R31        1.91883   0.00000  -0.00002   0.00000  -0.00001   1.91881
   R32        2.26211   0.00000  -0.00004   0.00002  -0.00002   2.26209
   R33        2.48510  -0.00002   0.00000  -0.00002  -0.00002   2.48508
   R34        1.81025  -0.00002   0.00002  -0.00003  -0.00001   1.81025
    A1        1.91295   0.00001  -0.00005   0.00011   0.00006   1.91301
    A2        1.92607  -0.00001   0.00003  -0.00006  -0.00003   1.92604
    A3        1.94559  -0.00002   0.00007  -0.00009  -0.00002   1.94557
    A4        1.87423   0.00001   0.00006  -0.00003   0.00003   1.87426
    A5        1.90795   0.00001   0.00000   0.00000   0.00001   1.90795
    A6        1.89554   0.00001  -0.00011   0.00006  -0.00005   1.89549
    A7        1.92913   0.00000  -0.00018   0.00018   0.00000   1.92913
    A8        1.92878   0.00000   0.00010  -0.00010   0.00000   1.92879
    A9        1.98801   0.00000   0.00049  -0.00015   0.00034   1.98835
   A10        1.85701   0.00001  -0.00021   0.00028   0.00007   1.85707
   A11        1.88888   0.00000  -0.00029   0.00009  -0.00020   1.88868
   A12        1.86630  -0.00001   0.00003  -0.00027  -0.00024   1.86607
   A13        1.94389   0.00000  -0.00003   0.00004   0.00001   1.94390
   A14        1.95502   0.00001  -0.00002   0.00002   0.00000   1.95502
   A15        1.90496   0.00000   0.00003  -0.00001   0.00001   1.90497
   A16        1.89679   0.00000   0.00003  -0.00001   0.00003   1.89682
   A17        1.89722   0.00000   0.00001   0.00000   0.00001   1.89723
   A18        1.86347  -0.00001  -0.00002  -0.00004  -0.00006   1.86341
   A19        1.99148   0.00002   0.00005   0.00008   0.00013   1.99161
   A20        1.96541   0.00002   0.00000   0.00009   0.00009   1.96550
   A21        1.90988   0.00000   0.00010  -0.00004   0.00005   1.90993
   A22        1.88090  -0.00003  -0.00008  -0.00007  -0.00015   1.88075
   A23        1.83493   0.00001  -0.00008   0.00010   0.00002   1.83495
   A24        1.87332  -0.00001   0.00001  -0.00018  -0.00016   1.87316
   A25        2.06475   0.00006  -0.00001   0.00009   0.00008   2.06483
   A26        2.13036   0.00001   0.00001  -0.00002  -0.00002   2.13034
   A27        2.08755  -0.00007   0.00002  -0.00008  -0.00006   2.08749
   A28        1.99505  -0.00005   0.00004  -0.00018  -0.00014   1.99491
   A29        1.91441   0.00000   0.00000   0.00010   0.00009   1.91450
   A30        1.90757   0.00003  -0.00003   0.00003  -0.00001   1.90757
   A31        1.83014   0.00003   0.00019   0.00036   0.00055   1.83069
   A32        1.96020  -0.00001  -0.00016  -0.00031  -0.00047   1.95973
   A33        1.84910  -0.00001  -0.00002   0.00004   0.00002   1.84912
   A34        1.97548  -0.00003  -0.00001  -0.00006  -0.00007   1.97542
   A35        1.55169   0.00001  -0.00011  -0.00011  -0.00021   1.55147
   A36        1.52176  -0.00001   0.00011   0.00014   0.00025   1.52201
   A37        1.58377   0.00001   0.00004   0.00002   0.00006   1.58383
   A38        1.63320   0.00000   0.00001  -0.00003  -0.00003   1.63318
   A39        1.93539   0.00000  -0.00016  -0.00008  -0.00024   1.93515
   A40        2.09145   0.00002   0.00037   0.00035   0.00072   2.09217
   A41        1.86290  -0.00001   0.00006   0.00010   0.00016   1.86306
   A42        1.98834  -0.00006  -0.00057  -0.00064  -0.00122   1.98712
   A43        1.97888   0.00011   0.00018   0.00029   0.00047   1.97935
   A44        1.86337  -0.00003  -0.00007  -0.00005  -0.00012   1.86325
   A45        2.58804   0.00004   0.00000  -0.00007  -0.00007   2.58797
   A46        1.93195  -0.00001   0.00004   0.00000   0.00004   1.93199
   A47        1.95124  -0.00001   0.00009  -0.00007   0.00002   1.95126
   A48        1.95020  -0.00002  -0.00006  -0.00008  -0.00015   1.95005
   A49        1.87998   0.00001   0.00001   0.00002   0.00002   1.88000
   A50        1.88144   0.00002  -0.00004   0.00013   0.00009   1.88153
   A51        1.86551   0.00001  -0.00004   0.00002  -0.00002   1.86549
   A52        2.12868  -0.00001  -0.00002   0.00006   0.00004   2.12872
   A53        2.05230   0.00004   0.00008   0.00000   0.00009   2.05239
   A54        2.10218  -0.00003  -0.00006  -0.00006  -0.00013   2.10206
   A55        1.99004   0.00001   0.00017   0.00047   0.00066   1.99070
   A56        2.25296  -0.00009  -0.00046  -0.00062  -0.00106   2.25190
   A57        2.01072   0.00009   0.00038   0.00040   0.00079   2.01151
   A58        3.15497  -0.00002   0.00012   0.00010   0.00022   3.15519
   A59        3.21697   0.00000   0.00004  -0.00001   0.00003   3.21700
   A60        3.06752   0.00000  -0.00006  -0.00023  -0.00029   3.06723
   A61        3.04716   0.00000  -0.00057   0.00014  -0.00043   3.04673
    D1        1.03654   0.00001  -0.00032  -0.00030  -0.00062   1.03592
    D2       -1.01448   0.00000  -0.00001  -0.00069  -0.00070  -1.01518
    D3       -3.11573   0.00001  -0.00047  -0.00016  -0.00063  -3.11637
    D4       -1.02406   0.00000  -0.00038  -0.00030  -0.00068  -1.02474
    D5       -3.07508  -0.00001  -0.00007  -0.00069  -0.00076  -3.07584
    D6        1.10685   0.00000  -0.00053  -0.00016  -0.00069   1.10616
    D7       -3.13197   0.00001  -0.00030  -0.00028  -0.00059  -3.13256
    D8        1.10020   0.00000   0.00000  -0.00067  -0.00067   1.09953
    D9       -1.00106   0.00001  -0.00046  -0.00014  -0.00060  -1.00166
   D10        1.09733   0.00000   0.00037   0.00030   0.00068   1.09801
   D11       -0.99865   0.00000   0.00028   0.00033   0.00061  -0.99804
   D12       -3.08872   0.00000   0.00031   0.00041   0.00072  -3.08799
   D13       -0.99756   0.00000   0.00066  -0.00002   0.00064  -0.99692
   D14       -3.09354   0.00000   0.00057   0.00000   0.00057  -3.09297
   D15        1.09958   0.00000   0.00060   0.00009   0.00068   1.10026
   D16       -3.01326   0.00000   0.00107  -0.00013   0.00094  -3.01231
   D17        1.17395  -0.00001   0.00098  -0.00010   0.00087   1.17482
   D18       -0.91612  -0.00001   0.00101  -0.00002   0.00099  -0.91513
   D19        2.08888  -0.00001   0.00039  -0.00053  -0.00014   2.08874
   D20       -1.05921   0.00000   0.00029  -0.00043  -0.00014  -1.05935
   D21       -2.04136  -0.00001   0.00028  -0.00034  -0.00005  -2.04142
   D22        1.09374   0.00000   0.00018  -0.00023  -0.00006   1.09368
   D23       -0.04709   0.00000  -0.00008  -0.00011  -0.00019  -0.04728
   D24        3.08801   0.00001  -0.00019  -0.00001  -0.00019   3.08781
   D25        1.01661  -0.00001  -0.00005  -0.00034  -0.00039   1.01622
   D26       -1.13470   0.00000   0.00002  -0.00038  -0.00036  -1.13506
   D27        3.06662   0.00001  -0.00006  -0.00018  -0.00024   3.06637
   D28       -1.11186  -0.00001  -0.00007  -0.00037  -0.00043  -1.11229
   D29        3.02001   0.00000   0.00001  -0.00041  -0.00040   3.01961
   D30        0.93814   0.00000  -0.00007  -0.00021  -0.00028   0.93786
   D31        3.11147  -0.00001  -0.00005  -0.00032  -0.00036   3.11111
   D32        0.96016   0.00000   0.00003  -0.00036  -0.00033   0.95983
   D33       -1.12171   0.00001  -0.00005  -0.00016  -0.00022  -1.12193
   D34        0.75102   0.00000  -0.00031   0.00101   0.00070   0.75172
   D35       -2.42547   0.00002   0.00009   0.00059   0.00069  -2.42478
   D36        2.94747   0.00001  -0.00034   0.00113   0.00079   2.94827
   D37       -0.22901   0.00003   0.00006   0.00071   0.00077  -0.22824
   D38       -1.34163  -0.00001  -0.00040   0.00095   0.00055  -1.34108
   D39        1.76507   0.00001   0.00000   0.00053   0.00053   1.76560
   D40        2.77338   0.00002  -0.00002   0.00102   0.00100   2.77437
   D41        0.72405   0.00001  -0.00029   0.00061   0.00032   0.72437
   D42       -1.29614   0.00000  -0.00024   0.00049   0.00025  -1.29589
   D43        0.56159   0.00001  -0.00002   0.00090   0.00088   0.56247
   D44       -1.48774   0.00000  -0.00028   0.00049   0.00021  -1.48753
   D45        2.77526  -0.00001  -0.00024   0.00037   0.00013   2.77539
   D46       -1.40680   0.00002   0.00010   0.00090   0.00101  -1.40580
   D47        2.82706   0.00001  -0.00016   0.00049   0.00033   2.82739
   D48        0.80687   0.00000  -0.00012   0.00037   0.00026   0.80712
   D49       -0.04009   0.00000   0.00003  -0.00030  -0.00027  -0.04036
   D50        3.13552  -0.00002  -0.00036   0.00010  -0.00026   3.13526
   D51        1.09727   0.00000   0.00008  -0.00042  -0.00034   1.09693
   D52       -2.14409   0.00000  -0.00049  -0.00029  -0.00079  -2.14488
   D53       -3.08888   0.00000   0.00022  -0.00015   0.00007  -3.08881
   D54       -0.04705   0.00000  -0.00035  -0.00003  -0.00038  -0.04743
   D55       -1.08893   0.00000   0.00023  -0.00005   0.00018  -1.08874
   D56        1.95290   0.00001  -0.00034   0.00007  -0.00027   1.95263
   D57       -2.93754   0.00001   0.00119   0.00107   0.00226  -2.93528
   D58        1.16327   0.00000   0.00093   0.00071   0.00163   1.16490
   D59        0.12914   0.00001   0.00112   0.00083   0.00195   0.13109
   D60       -2.05323   0.00000   0.00086   0.00046   0.00132  -2.05191
   D61       -0.52719   0.00000   0.00159   0.00180   0.00339  -0.52379
   D62        1.61820   0.00001   0.00110   0.00146   0.00256   1.62076
   D63       -2.69842   0.00000   0.00145   0.00135   0.00280  -2.69562
   D64       -0.55304   0.00000   0.00096   0.00102   0.00197  -0.55106
   D65        2.41882  -0.00001   0.00039   0.00071   0.00110   2.41992
   D66       -1.72840   0.00000  -0.00001   0.00036   0.00034  -1.72805
   D67       -0.64870   0.00000   0.00045   0.00094   0.00139  -0.64732
   D68        1.48726   0.00000   0.00004   0.00059   0.00063   1.48790
   D69        0.20518   0.00001   0.00033   0.00045   0.00078   0.20596
   D70        2.40906  -0.00001  -0.00033  -0.00022  -0.00056   2.40851
   D71       -0.14094   0.00002  -0.00037  -0.00138  -0.00175  -0.14269
   D72       -3.00842  -0.00002  -0.00104  -0.00265  -0.00369  -3.01211
   D73       -2.95171   0.00001   0.00031  -0.00005   0.00026  -2.95144
   D74       -0.04448   0.00002   0.00074   0.00087   0.00161  -0.04287
   D75        0.18349   0.00002   0.00021   0.00005   0.00026   0.18375
   D76        3.09072   0.00003   0.00064   0.00097   0.00161   3.09233
         Item               Value     Threshold  Converged?
 Maximum Force            0.000107     0.000450     YES
 RMS     Force            0.000022     0.000300     YES
 Maximum Displacement     0.005687     0.001800     NO 
 RMS     Displacement     0.001241     0.001200     NO 
 Predicted change in Energy=-4.339604D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Mar  5 02:20:40 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.868558    1.506288   -0.467686
      2          6           0       -4.106798    0.360591    0.178963
      3          1           0       -5.852417    1.586244   -0.021586
      4          1           0       -5.007012    1.317280   -1.524949
      5          1           0       -4.344137    2.447603   -0.350466
      6          1           0       -4.640239   -0.574740    0.044838
      7          6           0        3.102854    2.879743   -0.475495
      8          6           0        2.509137    1.670006    0.233898
      9          1           0        3.246288    2.686797   -1.533428
     10          1           0        4.052851    3.178005   -0.044768
     11          1           0        2.430971    3.722150   -0.364001
     12          6           0        3.345080    0.406972    0.112186
     13          7           0        1.149363    1.354241   -0.228657
     14          1           0        2.449966    1.869424    1.300607
     15          8           0        4.645360    0.504823    0.259229
     16          1           0        4.941715    1.402802    0.399449
     17          8           0        2.848183   -0.671530   -0.077577
     18         29           0        0.562174   -0.562519    0.139401
     19         17           0        0.075781   -2.731510    0.556309
     20          8           0        0.733635   -0.181463    2.175024
     21          8           0        0.233670   -0.747050   -1.907835
     22          1           0        0.522324   -1.582233   -2.271852
     23          1           0        1.099925    1.452665   -1.233583
     24          1           0        0.503389    2.031295    0.148268
     25          1           0       -0.686579   -0.639764   -2.157446
     26          1           0        0.685847   -0.993023    2.678904
     27          1           0        0.139830    0.438794    2.594941
     28          7           0       -3.993413    0.573099    1.648902
     29          6           0       -2.699095    0.182809   -0.350501
     30          8           0       -1.739212    0.270813    0.359285
     31          8           0       -2.558852   -0.082493   -1.630853
     32          1           0       -3.376720   -0.177900   -2.120384
     33          1           0       -4.910978    0.578174    2.082346
     34          1           0       -3.542907    1.456445    1.868642
     35          1           0       -3.444308   -0.156498    2.092967
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520215   0.000000
     3  H    1.083225   2.142343   0.000000
     4  H    1.082912   2.151500   1.745609   0.000000
     5  H    1.083896   2.166159   1.767770   1.759671   0.000000
     6  H    2.155339   1.085077   2.478636   2.485657   3.062433
     7  C    8.088871   7.665085   9.059583   8.325416   7.460567
     8  C    7.412786   6.744493   8.365876   7.727253   6.921958
     9  H    8.269228   7.900088   9.288881   8.366158   7.685777
    10  H    9.086530   8.635262  10.032376   9.366661   8.434237
    11  H    7.629149   7.371385   8.561183   7.902834   6.893964
    12  C    8.307141   7.452322   9.273755   8.559574   7.968832
    13  N    6.024585   5.364767   7.008683   6.291478   5.602573
    14  H    7.537872   6.820984   8.411775   7.993444   7.015709
    15  O    9.594059   8.753715  10.557067   9.849449   9.217222
    16  H    9.849065   9.111005  10.803898  10.133498   9.374488
    17  O    8.027650   7.035826   8.988945   8.231302   7.844293
    18  Cu   5.843061   4.759517   6.766837   6.108971   5.776910
    19  Cl   6.591964   5.215117   7.356664   6.823424   6.868852
    20  O    6.420046   5.263827   7.164215   6.992214   6.250909
    21  O    5.760580   4.941787   6.785473   5.645600   5.795474
    22  H    6.469589   5.586576   7.465940   6.287972   6.604070
    23  H    6.017663   5.504351   7.058459   6.115382   5.604250
    24  H    5.432572   4.903674   6.373633   5.802929   4.890865
    25  H    4.994975   4.261152   6.016884   4.784999   5.116126
    26  H    6.855581   5.572380   7.529553   7.444361   6.805566
    27  H    5.966839   4.886401   6.638515   6.650955   5.728586
    28  N    2.473188   1.489542   2.696829   3.413871   2.763013
    29  C    2.543992   1.514453   3.467169   2.827159   2.799188
    30  O    3.464547   2.376140   4.335191   3.914581   3.468111
    31  O    3.035115   2.422373   4.027653   2.822067   3.350824
    32  H    2.791680   2.471838   3.694081   2.290842   3.310857
    33  H    2.714011   2.077718   2.515759   3.683486   3.120039
    34  H    2.686682   2.091383   2.987247   3.698570   2.559063
    35  H    3.369019   2.090380   3.647941   4.207538   3.682581
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.494686   0.000000
     8  C    7.495879   1.522893   0.000000
     9  H    8.679047   1.084907   2.168109   0.000000
    10  H    9.468946   1.084887   2.175952   1.762935   0.000000
    11  H    8.284469   1.083286   2.138899   1.761891   1.740258
    12  C    8.045721   2.553162   1.519496   2.813433   2.864296
    13  N    6.108622   2.490825   1.470595   2.806283   3.433681
    14  H    7.604072   2.145121   1.086801   3.055156   2.468128
    15  O    9.350603   2.925643   2.433463   3.151512   2.754883
    16  H    9.790315   2.515609   2.452803   2.873870   2.034392
    17  O    7.490049   3.582560   2.386369   3.681895   4.033760
    18  Cu   5.203287   4.322304   2.963741   4.534410   5.119595
    19  Cl   5.210961   6.458633   5.039693   6.616431   7.148478
    20  O    5.794039   4.691421   3.216879   5.319112   5.218303
    21  O    5.253343   4.841223   3.950561   4.583377   5.784740
    22  H    5.747535   5.458504   4.561060   5.117603   6.331223
    23  H    6.220468   2.573514   2.046123   2.493965   3.620753
    24  H    5.767064   2.804668   2.039825   3.283486   3.735088
    25  H    4.526115   5.438353   4.611525   5.188722   6.442123
    26  H    5.956548   5.548916   4.048970   6.151477   6.012701
    27  H    5.511746   4.915823   3.564270   5.634450   5.457387
    28  N    2.075798   7.758265   6.744524   8.185854   8.625336
    29  C    2.120900   6.399350   5.447839   6.558723   7.392796
    30  O    3.038058   5.563180   4.474587   5.854447   6.493305
    31  O    2.717061   6.493428   5.677417   6.432582   7.540632
    32  H    2.538139   7.351171   6.603083   7.239836   8.412419
    33  H    2.356681   8.721311   7.724439   9.168483   9.572562
    34  H    2.942126   7.189360   6.272578   7.692920   8.020003
    35  H    2.408321   7.660358   6.498905   8.123986   8.479163
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471708   0.000000
    13  N    2.695891   2.415505   0.000000
    14  H    2.490757   2.086227   2.072590   0.000000
    15  O    3.955140   1.312221   3.630639   2.786819   0.000000
    16  H    3.502295   1.903533   3.844321   2.690471   0.955957
    17  O    4.422729   1.202532   2.648125   2.917947   2.174187
    18  Cu   4.701510   2.947070   2.038192   3.290365   4.222083
    19  Cl   6.931350   4.553640   4.296756   5.230615   5.607420
    20  O    4.956389   3.379527   2.882516   2.813634   4.409405
    21  O    5.213953   3.884988   2.841401   4.695957   5.072116
    22  H    5.951413   4.196252   3.631901   5.328434   5.268928
    23  H    2.770996   2.818739   1.010944   2.901451   3.961944
    24  H    2.614762   3.273368   1.008840   2.267873   4.415694
    25  H    5.653482   4.743539   3.326705   5.300195   5.964894
    26  H    5.876868   3.952158   3.765422   3.633927   4.876076
    27  H    4.978462   4.054469   3.135269   3.009773   5.075403
    28  N    7.432429   7.499506   5.530241   6.581710   8.750101
    29  C    6.232551   6.066002   4.024640   5.664244   7.376753
    30  O    5.461254   5.092114   3.140598   4.581578   6.389642
    31  O    6.401450   6.175288   4.216779   6.123047   7.471146
    32  H    7.212804   7.106971   5.139213   7.060098   8.395381
    33  H    8.353047   8.489601   6.532285   7.514116   9.728963
    34  H    6.767963   7.185465   5.140672   6.033883   8.399019
    35  H    7.456507   7.094843   5.364149   6.282887   8.321218
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985512   0.000000
    18  Cu   4.807337   2.298869   0.000000
    19  Cl   6.387053   3.511630   2.261618   0.000000
    20  O    4.834304   3.128208   2.078067   3.091237   0.000000
    21  O    5.666667   3.192371   2.081620   3.167810   4.152059
    22  H    5.964671   3.324733   2.618310   3.085244   4.667067
    23  H    4.174761   2.984118   2.497043   4.664751   3.797782
    24  H    4.489636   3.585294   2.594495   4.799340   3.009494
    25  H    6.510566   4.101391   2.615503   3.510137   4.582286
    26  H    5.389648   3.518130   2.578702   2.810681   0.956456
    27  H    5.367271   3.963629   2.685271   3.769742   0.955853
    28  N    9.060136   7.165004   4.931693   5.354675   4.815720
    29  C    7.773852   5.619313   3.381034   4.124985   4.277220
    30  O    6.776267   4.703515   2.457472   3.513824   3.101038
    31  O    7.911178   5.656471   3.620087   4.329233   5.033385
    32  H    8.834281   6.570095   4.557351   5.060175   5.945213
    33  H   10.029342   8.150558   5.918750   6.176614   5.696253
    34  H    8.611052   7.011568   4.890622   5.688241   4.589709
    35  H    8.696252   6.676224   4.475844   4.624180   4.178824
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955699   0.000000
    23  H    2.458406   3.259176   0.000000
    24  H    3.466917   4.349130   1.612508   0.000000
    25  H    0.959517   1.537134   2.902305   3.723828   0.000000
    26  H    4.615533   4.988376   4.632538   3.947646   5.039705
    27  H    4.657256   5.283610   4.075208   2.941844   4.942815
    28  N    5.679912   6.356859   5.918146   4.959785   5.185988
    29  C    3.448338   4.145419   4.101819   3.731163   2.826994
    30  O    3.173033   3.933345   3.463337   2.858861   2.875956
    31  O    2.883840   3.486222   3.987629   4.124402   2.023181
    32  H    3.661150   4.147003   4.846184   5.008250   2.729753
    33  H    6.644182   7.290210   6.920337   5.930226   6.107762
    34  H    5.777517   6.550065   5.583879   4.434259   5.363029
    35  H    5.466507   6.067828   5.857081   4.914530   5.089659
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534694   0.000000
    28  N    5.040746   4.242255   0.000000
    29  C    4.692303   4.098860   2.413545   0.000000
    30  O    3.585920   2.925265   2.614558   1.197045   0.000000
    31  O    5.470936   5.041028   3.639307   1.315048   2.181120
    32  H    6.340508   5.914451   3.892535   1.929189   3.005251
    33  H    5.843714   5.078665   1.014802   3.311719   3.622638
    34  H    4.953663   3.889174   1.015648   2.694209   2.633856
    35  H    4.254560   3.667751   1.015393   2.577016   2.468928
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957941   0.000000
    33  H    4.444864   4.537459   0.000000
    34  H    3.947550   4.314050   1.639709   0.000000
    35  H    3.828361   4.213948   1.640419   1.631450   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.85D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.817102   -1.683537   -0.271664
      2          6           0        4.087952   -0.428926    0.181485
      3          1           0        5.796047   -1.721969    0.190469
      4          1           0        4.966003   -1.666029   -1.344148
      5          1           0        4.263548   -2.579088   -0.013989
      6          1           0        4.650414    0.457812   -0.091872
      7          6           0       -3.192559   -2.804897   -0.138577
      8          6           0       -2.565201   -1.517375    0.379025
      9          1           0       -3.325288   -2.775264   -1.214926
     10          1           0       -4.153167   -3.004039    0.324624
     11          1           0       -2.547326   -3.639089    0.109023
     12          6           0       -3.361473   -0.264638    0.054266
     13          7           0       -1.194334   -1.318045   -0.114575
     14          1           0       -2.516933   -1.549535    1.464277
     15          8           0       -4.664785   -0.299822    0.202806
     16          1           0       -4.989157   -1.155747    0.478541
     17          8           0       -2.830899    0.755852   -0.296697
     18         29           0       -0.550298    0.614445   -0.044379
     19         17           0        0.000506    2.806570    0.033828
     20          8           0       -0.742445    0.560993    2.024095
     21          8           0       -0.207158    0.467407   -2.092251
     22          1           0       -0.468441    1.243717   -2.584628
     23          1           0       -1.143453   -1.573517   -1.091383
     24          1           0       -0.571111   -1.946792    0.369190
     25          1           0        0.710473    0.295297   -2.313621
     26          1           0       -0.672044    1.439474    2.395746
     27          1           0       -0.169816   -0.003425    2.540993
     28          7           0        3.961546   -0.405973    1.665477
     29          6           0        2.688738   -0.294379   -0.382133
     30          8           0        1.723450   -0.242088    0.323843
     31          8           0        2.562411   -0.228115   -1.689422
     32          1           0        3.384995   -0.234520   -2.180303
     33          1           0        4.876580   -0.370488    2.102829
     34          1           0        3.483191   -1.230478    2.016059
     35          1           0        3.433094    0.399913    1.985335
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6006421      0.2192863      0.1951291
 Leave Link  202 at Fri Mar  5 02:20:41 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.3911801787 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2635
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     157
 GePol: Fraction of low-weight points (<1% of avg)   =       5.96%
 GePol: Cavity surface area                          =    349.316 Ang**2
 GePol: Cavity volume                                =    366.232 Ang**3
 Leave Link  301 at Fri Mar  5 02:20:41 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.84D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   535   535   535   535 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Mar  5 02:20:42 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Mar  5 02:20:42 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000008    0.000011   -0.000078 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Fri Mar  5 02:20:43 2021, MaxMem=   805306368 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20829675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2599.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.71D-15 for   2266   1954.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for    615.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.45D-12 for   1831   1783.
 E= -2901.20014410681    
 DIIS: error= 6.26D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20014410681     IErMin= 1 ErrMin= 6.26D-05
 ErrMax= 6.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 1.99D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=2.52D-05 MaxDP=3.64D-03              OVMax= 4.08D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.42D-05    CP:  1.00D+00
 E= -2901.20015074808     Delta-E=       -0.000006641270 Rises=F Damp=F
 DIIS: error= 1.25D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20015074808     IErMin= 2 ErrMin= 1.25D-05
 ErrMax= 1.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-07 BMatP= 1.99D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D+00 0.113D+01
 Coeff:     -0.129D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.53D-06 MaxDP=8.04D-04 DE=-6.64D-06 OVMax= 1.27D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.17D-06    CP:  1.00D+00  1.00D+00
 E= -2901.20015099315     Delta-E=       -0.000000245063 Rises=F Damp=F
 DIIS: error= 4.22D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20015099315     IErMin= 3 ErrMin= 4.22D-06
 ErrMax= 4.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-08 BMatP= 5.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-01 0.236D+00 0.800D+00
 Coeff:     -0.358D-01 0.236D+00 0.800D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.48D-07 MaxDP=5.07D-05 DE=-2.45D-07 OVMax= 2.33D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.24D-07    CP:  1.00D+00  1.01D+00  9.83D-01
 E= -2901.20015100467     Delta-E=       -0.000000011521 Rises=F Damp=F
 DIIS: error= 3.98D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20015100467     IErMin= 4 ErrMin= 3.98D-06
 ErrMax= 3.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 5.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-02-0.677D-01 0.394D+00 0.670D+00
 Coeff:      0.328D-02-0.677D-01 0.394D+00 0.670D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.05D-07 MaxDP=7.25D-05 DE=-1.15D-08 OVMax= 1.65D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.89D-07    CP:  1.00D+00  1.00D+00  1.04D+00  9.50D-01
 E= -2901.20015101052     Delta-E=       -0.000000005853 Rises=F Damp=F
 DIIS: error= 3.60D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20015101052     IErMin= 5 ErrMin= 3.60D-06
 ErrMax= 3.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 2.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.436D-02-0.505D-01 0.108D+00 0.287D+00 0.650D+00
 Coeff:      0.436D-02-0.505D-01 0.108D+00 0.287D+00 0.650D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.80D-08 MaxDP=1.15D-05 DE=-5.85D-09 OVMax= 1.29D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.21D-08    CP:  1.00D+00  1.00D+00  1.04D+00  9.58D-01  9.44D-01
 E= -2901.20015101177     Delta-E=       -0.000000001249 Rises=F Damp=F
 DIIS: error= 3.41D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20015101177     IErMin= 6 ErrMin= 3.41D-06
 ErrMax= 3.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 2.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-02-0.108D-01-0.388D-01-0.117D-01 0.314D+00 0.746D+00
 Coeff:      0.152D-02-0.108D-01-0.388D-01-0.117D-01 0.314D+00 0.746D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.40D-08 MaxDP=5.50D-06 DE=-1.25D-09 OVMax= 1.52D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.32D-08    CP:  1.00D+00  1.00D+00  1.04D+00  9.79D-01  1.01D+00
                    CP:  1.47D+00
 E= -2901.20015101301     Delta-E=       -0.000000001240 Rises=F Damp=F
 DIIS: error= 3.12D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20015101301     IErMin= 7 ErrMin= 3.12D-06
 ErrMax= 3.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-10 BMatP= 1.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-02 0.180D-01-0.506D-01-0.117D+00-0.186D+00 0.163D+00
 Coeff-Com:  0.117D+01
 Coeff:     -0.139D-02 0.180D-01-0.506D-01-0.117D+00-0.186D+00 0.163D+00
 Coeff:      0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.96D-08 MaxDP=5.96D-06 DE=-1.24D-09 OVMax= 2.38D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.07D-08    CP:  1.00D+00  1.00D+00  1.04D+00  1.00D+00  1.13D+00
                    CP:  1.87D+00  1.86D+00
 E= -2901.20015101471     Delta-E=       -0.000000001696 Rises=F Damp=F
 DIIS: error= 2.69D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20015101471     IErMin= 8 ErrMin= 2.69D-06
 ErrMax= 2.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-10 BMatP= 7.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-02 0.191D-01 0.844D-02-0.470D-01-0.361D+00-0.597D+00
 Coeff-Com:  0.595D+00 0.138D+01
 Coeff:     -0.206D-02 0.191D-01 0.844D-02-0.470D-01-0.361D+00-0.597D+00
 Coeff:      0.595D+00 0.138D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=9.89D-06 DE=-1.70D-09 OVMax= 3.93D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.51D-08    CP:  1.00D+00  1.00D+00  1.04D+00  1.03D+00  1.25D+00
                    CP:  2.50D+00  3.00D+00  2.63D+00
 E= -2901.20015101682     Delta-E=       -0.000000002110 Rises=F Damp=F
 DIIS: error= 1.98D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20015101682     IErMin= 9 ErrMin= 1.98D-06
 ErrMax= 1.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 5.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.561D-03-0.131D-01 0.753D-01 0.134D+00 0.205D-01-0.641D+00
 Coeff-Com: -0.135D+01 0.924D+00 0.185D+01
 Coeff:      0.561D-03-0.131D-01 0.753D-01 0.134D+00 0.205D-01-0.641D+00
 Coeff:     -0.135D+01 0.924D+00 0.185D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.22D-07 MaxDP=2.01D-05 DE=-2.11D-09 OVMax= 7.94D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.76D-07    CP:  1.00D+00  1.00D+00  1.04D+00  1.06D+00  1.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20015101931     Delta-E=       -0.000000002499 Rises=F Damp=F
 DIIS: error= 5.78D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20015101931     IErMin=10 ErrMin= 5.78D-07
 ErrMax= 5.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-11 BMatP= 3.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-02-0.146D-01 0.379D-01 0.912D-01 0.140D+00-0.138D+00
 Coeff-Com: -0.979D+00 0.215D-01 0.105D+01 0.789D+00
 Coeff:      0.107D-02-0.146D-01 0.379D-01 0.912D-01 0.140D+00-0.138D+00
 Coeff:     -0.979D+00 0.215D-01 0.105D+01 0.789D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.56D-08 MaxDP=7.92D-06 DE=-2.50D-09 OVMax= 3.09D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.61D-08    CP:  1.00D+00  1.00D+00  1.04D+00  1.07D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
 E= -2901.20015101961     Delta-E=       -0.000000000297 Rises=F Damp=F
 DIIS: error= 2.42D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20015101961     IErMin=11 ErrMin= 2.42D-07
 ErrMax= 2.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-12 BMatP= 9.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-03-0.183D-02-0.455D-03 0.424D-02 0.291D-01 0.426D-01
 Coeff-Com: -0.506D-01-0.114D+00 0.196D-01 0.171D+00 0.900D+00
 Coeff:      0.179D-03-0.183D-02-0.455D-03 0.424D-02 0.291D-01 0.426D-01
 Coeff:     -0.506D-01-0.114D+00 0.196D-01 0.171D+00 0.900D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.52D-08 MaxDP=1.46D-06 DE=-2.97D-10 OVMax= 4.94D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.40D-09    CP:  1.00D+00  1.00D+00  1.04D+00  1.07D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.17D+00
 E= -2901.20015101962     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 1.97D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20015101962     IErMin=12 ErrMin= 1.97D-07
 ErrMax= 1.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-12 BMatP= 7.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-03 0.181D-02-0.590D-02-0.128D-01-0.131D-01 0.309D-01
 Coeff-Com:  0.140D+00-0.360D-01-0.155D+00-0.817D-01 0.227D+00 0.904D+00
 Coeff:     -0.120D-03 0.181D-02-0.590D-02-0.128D-01-0.131D-01 0.309D-01
 Coeff:      0.140D+00-0.360D-01-0.155D+00-0.817D-01 0.227D+00 0.904D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.02D-09 MaxDP=5.36D-07 DE=-1.27D-11 OVMax= 1.53D-06

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20015102     A.U. after   12 cycles
            NFock= 12  Conv=0.50D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918574920D+03 PE=-1.071971194184D+04 EE= 2.989202035723D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Fri Mar  5 02:34:31 2021, MaxMem=   805306368 cpu:      3311.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 Leave Link  701 at Fri Mar  5 02:34:39 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Mar  5 02:34:39 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Mar  5 02:36:56 2021, MaxMem=   805306368 cpu:       547.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.10196069D+00-6.11512594D+00 2.45658281D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002146   -0.000005673   -0.000046647
      2        6           0.000016640   -0.000088411    0.000058891
      3        1          -0.000002920   -0.000011611    0.000002976
      4        1           0.000000247   -0.000030328   -0.000002185
      5        1           0.000006470   -0.000021244   -0.000014241
      6        1           0.000004677    0.000004584    0.000004866
      7        6          -0.000003520    0.000000089   -0.000010242
      8        6          -0.000004637    0.000010919   -0.000020167
      9        1          -0.000001348    0.000001992   -0.000013849
     10        1          -0.000006507    0.000008737   -0.000015691
     11        1          -0.000011698    0.000004988   -0.000022358
     12        6           0.000070690    0.000096324    0.000066366
     13        7          -0.000028886    0.000033660   -0.000001596
     14        1          -0.000003390    0.000011959   -0.000009189
     15        8          -0.000058467   -0.000028495   -0.000012112
     16        1          -0.000009110    0.000028862   -0.000006675
     17        8           0.000008387   -0.000048166   -0.000006972
     18       29           0.000021476    0.000032565    0.000000848
     19       17           0.000007267   -0.000021564    0.000024746
     20        8           0.000028213   -0.000012335    0.000002589
     21        8           0.000026752   -0.000028155    0.000020917
     22        1           0.000006192   -0.000008261    0.000029384
     23        1           0.000009319   -0.000005164   -0.000003975
     24        1          -0.000008833   -0.000004329   -0.000016706
     25        1          -0.000063662   -0.000002367   -0.000014341
     26        1           0.000006897    0.000043212    0.000026484
     27        1          -0.000020171    0.000023639    0.000015804
     28        7          -0.000012054    0.000032505    0.000032682
     29        6          -0.000049028    0.000029126   -0.000058861
     30        8           0.000014566    0.000014208    0.000005845
     31        8           0.000032782   -0.000033317    0.000045044
     32        1           0.000029142   -0.000017659   -0.000017351
     33        1           0.000001695    0.000002615   -0.000017653
     34        1          -0.000005688   -0.000011911   -0.000025707
     35        1          -0.000003639   -0.000000996   -0.000000925
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000096324 RMS     0.000027181
 Leave Link  716 at Fri Mar  5 02:36:56 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000070288 RMS     0.000015496
 Search for a local minimum.
 Step number  41 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15496D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     26   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41
 DE= -4.84D-07 DEPred=-4.34D-07 R= 1.12D+00
 Trust test= 1.12D+00 RLast= 1.03D-02 DXMaxT set to 8.41D-02
 ITU=  0  1  1  1  1  1 -1  1 -1  1 -1  0  0 -1 -1  0 -1  0 -1  0
 ITU=  0 -1  0  0  0  0  0  0  0  0  1  0  0  1 -1  1  1  0 -1 -1
 ITU=  0
     Eigenvalues ---    0.00122   0.00231   0.00349   0.00396   0.00462
     Eigenvalues ---    0.00501   0.00732   0.00777   0.01039   0.01267
     Eigenvalues ---    0.01541   0.01558   0.02051   0.02128   0.02295
     Eigenvalues ---    0.02818   0.02985   0.03043   0.03469   0.04043
     Eigenvalues ---    0.04311   0.04706   0.04901   0.05106   0.05302
     Eigenvalues ---    0.05462   0.05553   0.05621   0.05642   0.05785
     Eigenvalues ---    0.05964   0.06074   0.06657   0.07150   0.08340
     Eigenvalues ---    0.08535   0.09207   0.09997   0.10548   0.11733
     Eigenvalues ---    0.11778   0.12320   0.12958   0.13008   0.13934
     Eigenvalues ---    0.14649   0.15172   0.15812   0.15943   0.15979
     Eigenvalues ---    0.16050   0.16081   0.16112   0.16320   0.16680
     Eigenvalues ---    0.16760   0.17107   0.17880   0.18143   0.18552
     Eigenvalues ---    0.19149   0.20170   0.20887   0.24061   0.24978
     Eigenvalues ---    0.25429   0.27795   0.28956   0.30616   0.30929
     Eigenvalues ---    0.32722   0.34866   0.35042   0.35271   0.35406
     Eigenvalues ---    0.35437   0.35589   0.35611   0.35675   0.35803
     Eigenvalues ---    0.36772   0.40867   0.45102   0.45790   0.45896
     Eigenvalues ---    0.46383   0.47311   0.54526   0.56228   0.56427
     Eigenvalues ---    0.56499   0.56692   0.58290   0.64312   0.68667
     Eigenvalues ---    0.82930   1.03311   1.05728   1.42732
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    41   40   39   38   37
 RFO step:  Lambda=-8.39224962D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.45D-06 SmlDif=  1.00D-05
 RMS Error=  0.4674573777D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.15048    0.00005   -0.22443   -0.02938    0.10328
 Iteration  1 RMS(Cart)=  0.00057872 RMS(Int)=  0.00000078
 Iteration  2 RMS(Cart)=  0.00000043 RMS(Int)=  0.00000075
 ITry= 1 IFail=0 DXMaxC= 3.53D-03 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87279   0.00000  -0.00006   0.00011   0.00005   2.87284
    R2        2.04700   0.00001   0.00002  -0.00001   0.00001   2.04701
    R3        2.04641   0.00000   0.00001   0.00000   0.00001   2.04642
    R4        2.04827   0.00000   0.00000   0.00000   0.00000   2.04827
    R5        2.05050  -0.00001   0.00002  -0.00004  -0.00002   2.05048
    R6        2.81483   0.00000   0.00000   0.00000   0.00000   2.81483
    R7        2.86190  -0.00001  -0.00003  -0.00004  -0.00007   2.86183
    R8        2.87785   0.00000  -0.00002  -0.00002  -0.00004   2.87781
    R9        2.05018   0.00000   0.00000   0.00000   0.00000   2.05018
   R10        2.05014   0.00000   0.00000   0.00000   0.00000   2.05014
   R11        2.04711   0.00000   0.00000   0.00000   0.00000   2.04712
   R12        2.87143   0.00001  -0.00001   0.00004   0.00003   2.87147
   R13        2.77902   0.00001  -0.00002   0.00005   0.00003   2.77906
   R14        2.05376   0.00000   0.00001  -0.00001   0.00000   2.05375
   R15        2.47974  -0.00007   0.00001  -0.00006  -0.00005   2.47969
   R16        2.27246   0.00005   0.00000   0.00002   0.00002   2.27248
   R17        3.85162   0.00000  -0.00004  -0.00003  -0.00007   3.85155
   R18        1.91041   0.00000  -0.00001   0.00000  -0.00001   1.91040
   R19        1.90643   0.00000   0.00000   0.00000   0.00000   1.90643
   R20        1.80650   0.00001   0.00000   0.00000   0.00001   1.80650
   R21        4.27384   0.00003  -0.00003   0.00016   0.00013   4.27396
   R22        3.92698   0.00002   0.00007   0.00001   0.00008   3.92706
   R23        3.93369   0.00001   0.00001  -0.00016  -0.00014   3.93355
   R24        1.80744  -0.00001  -0.00002   0.00000  -0.00002   1.80742
   R25        1.80630   0.00002   0.00000   0.00001   0.00001   1.80631
   R26        1.80601  -0.00001   0.00000   0.00001   0.00001   1.80602
   R27        1.81322   0.00004   0.00003   0.00004   0.00007   1.81330
   R28        3.82326  -0.00003  -0.00138  -0.00118  -0.00256   3.82070
   R29        1.91770  -0.00001  -0.00002  -0.00002  -0.00003   1.91766
   R30        1.91930  -0.00002  -0.00002  -0.00003  -0.00005   1.91925
   R31        1.91881   0.00000   0.00000   0.00000   0.00000   1.91882
   R32        2.26209   0.00001   0.00000   0.00000   0.00000   2.26209
   R33        2.48508  -0.00002   0.00000   0.00000   0.00000   2.48508
   R34        1.81025  -0.00001  -0.00002   0.00001  -0.00001   1.81024
    A1        1.91301   0.00000  -0.00005   0.00005   0.00000   1.91301
    A2        1.92604   0.00000  -0.00003   0.00000  -0.00003   1.92601
    A3        1.94557  -0.00002   0.00000  -0.00007  -0.00007   1.94550
    A4        1.87426   0.00001   0.00008   0.00003   0.00011   1.87437
    A5        1.90795   0.00001   0.00002  -0.00002   0.00000   1.90795
    A6        1.89549   0.00001  -0.00001   0.00001   0.00000   1.89549
    A7        1.92913   0.00001  -0.00005   0.00004  -0.00001   1.92912
    A8        1.92879   0.00000  -0.00001   0.00004   0.00004   1.92882
    A9        1.98835  -0.00005   0.00017  -0.00033  -0.00016   1.98819
   A10        1.85707  -0.00001  -0.00001  -0.00004  -0.00005   1.85702
   A11        1.88868   0.00002  -0.00006   0.00016   0.00009   1.88877
   A12        1.86607   0.00003  -0.00005   0.00015   0.00010   1.86617
   A13        1.94390   0.00001   0.00000   0.00002   0.00002   1.94391
   A14        1.95502   0.00000  -0.00001  -0.00002  -0.00003   1.95499
   A15        1.90497   0.00000  -0.00001   0.00001   0.00000   1.90497
   A16        1.89682   0.00000   0.00000   0.00001   0.00001   1.89682
   A17        1.89723   0.00000   0.00001  -0.00002   0.00000   1.89722
   A18        1.86341   0.00000   0.00001   0.00000   0.00001   1.86342
   A19        1.99161   0.00000   0.00001  -0.00003  -0.00003   1.99158
   A20        1.96550   0.00000   0.00002   0.00002   0.00004   1.96553
   A21        1.90993   0.00000   0.00002   0.00004   0.00006   1.91000
   A22        1.88075   0.00001   0.00001   0.00001   0.00002   1.88077
   A23        1.83495   0.00000  -0.00001  -0.00009  -0.00010   1.83486
   A24        1.87316   0.00000  -0.00005   0.00004  -0.00001   1.87315
   A25        2.06483   0.00002   0.00002   0.00003   0.00005   2.06488
   A26        2.13034   0.00002   0.00001   0.00005   0.00005   2.13040
   A27        2.08749  -0.00004  -0.00002  -0.00008  -0.00009   2.08740
   A28        1.99491  -0.00004  -0.00001  -0.00008  -0.00009   1.99481
   A29        1.91450   0.00000   0.00003  -0.00002   0.00001   1.91451
   A30        1.90757   0.00002  -0.00002   0.00010   0.00008   1.90765
   A31        1.83069   0.00001   0.00003   0.00012   0.00016   1.83084
   A32        1.95973   0.00001  -0.00003  -0.00013  -0.00016   1.95956
   A33        1.84912   0.00000   0.00000   0.00002   0.00002   1.84914
   A34        1.97542  -0.00002  -0.00001  -0.00005  -0.00006   1.97536
   A35        1.55147   0.00001  -0.00009   0.00006  -0.00003   1.55144
   A36        1.52201   0.00000  -0.00014   0.00019   0.00006   1.52207
   A37        1.58383   0.00000   0.00015  -0.00010   0.00005   1.58388
   A38        1.63318  -0.00001   0.00011  -0.00017  -0.00006   1.63312
   A39        1.93515   0.00003   0.00019  -0.00002   0.00017   1.93532
   A40        2.09217   0.00000   0.00025   0.00014   0.00039   2.09256
   A41        1.86306  -0.00002  -0.00001  -0.00003  -0.00004   1.86302
   A42        1.98712  -0.00003  -0.00015  -0.00032  -0.00047   1.98665
   A43        1.97935   0.00005   0.00017   0.00006   0.00023   1.97959
   A44        1.86325  -0.00001  -0.00001   0.00001   0.00000   1.86325
   A45        2.58797   0.00004  -0.00008  -0.00009  -0.00017   2.58780
   A46        1.93199  -0.00001  -0.00002  -0.00007  -0.00009   1.93189
   A47        1.95126  -0.00001   0.00005  -0.00007  -0.00002   1.95124
   A48        1.95005   0.00000  -0.00007   0.00006   0.00000   1.95005
   A49        1.88000   0.00001   0.00002   0.00006   0.00007   1.88008
   A50        1.88153   0.00001   0.00004  -0.00003   0.00001   1.88154
   A51        1.86549   0.00001   0.00000   0.00005   0.00005   1.86554
   A52        2.12872  -0.00001  -0.00004   0.00007   0.00003   2.12875
   A53        2.05239   0.00003   0.00007   0.00000   0.00007   2.05246
   A54        2.10206  -0.00002  -0.00003  -0.00008  -0.00010   2.10195
   A55        1.99070   0.00003   0.00026   0.00048   0.00075   1.99145
   A56        2.25190  -0.00004  -0.00015  -0.00058  -0.00072   2.25118
   A57        2.01151   0.00002   0.00018   0.00004   0.00022   2.01173
   A58        3.15519  -0.00001  -0.00002   0.00002   0.00000   3.15519
   A59        3.21700  -0.00001   0.00027  -0.00027  -0.00001   3.21699
   A60        3.06723  -0.00001  -0.00017   0.00011  -0.00005   3.06718
   A61        3.04673   0.00001  -0.00039   0.00017  -0.00021   3.04651
    D1        1.03592   0.00001  -0.00007   0.00051   0.00044   1.03636
    D2       -1.01518   0.00001  -0.00002   0.00050   0.00048  -1.01470
    D3       -3.11637   0.00000  -0.00007   0.00051   0.00044  -3.11593
    D4       -1.02474   0.00000  -0.00012   0.00044   0.00032  -1.02442
    D5       -3.07584   0.00001  -0.00007   0.00043   0.00037  -3.07547
    D6        1.10616   0.00000  -0.00012   0.00044   0.00032   1.10648
    D7       -3.13256   0.00000  -0.00008   0.00047   0.00039  -3.13216
    D8        1.09953   0.00001  -0.00003   0.00046   0.00044   1.09996
    D9       -1.00166   0.00000  -0.00008   0.00047   0.00039  -1.00127
   D10        1.09801   0.00001   0.00018  -0.00081  -0.00063   1.09738
   D11       -0.99804   0.00001   0.00015  -0.00079  -0.00064  -0.99868
   D12       -3.08799   0.00001   0.00016  -0.00085  -0.00068  -3.08868
   D13       -0.99692   0.00000   0.00025  -0.00086  -0.00061  -0.99753
   D14       -3.09297   0.00000   0.00022  -0.00084  -0.00062  -3.09359
   D15        1.10026   0.00000   0.00024  -0.00090  -0.00066   1.09960
   D16       -3.01231  -0.00002   0.00036  -0.00109  -0.00074  -3.01305
   D17        1.17482  -0.00002   0.00032  -0.00107  -0.00075   1.17407
   D18       -0.91513  -0.00002   0.00034  -0.00113  -0.00079  -0.91592
   D19        2.08874   0.00000  -0.00015  -0.00010  -0.00025   2.08849
   D20       -1.05935   0.00000  -0.00016  -0.00005  -0.00021  -1.05956
   D21       -2.04142  -0.00001  -0.00014  -0.00016  -0.00030  -2.04172
   D22        1.09368   0.00000  -0.00016  -0.00010  -0.00026   1.09342
   D23       -0.04728   0.00001  -0.00021  -0.00005  -0.00026  -0.04754
   D24        3.08781   0.00001  -0.00023   0.00001  -0.00022   3.08759
   D25        1.01622   0.00000  -0.00010   0.00001  -0.00010   1.01613
   D26       -1.13506   0.00000  -0.00014   0.00000  -0.00013  -1.13519
   D27        3.06637   0.00000  -0.00010  -0.00009  -0.00019   3.06619
   D28       -1.11229   0.00000  -0.00009   0.00000  -0.00009  -1.11238
   D29        3.01961   0.00000  -0.00013   0.00000  -0.00013   3.01948
   D30        0.93786   0.00000  -0.00009  -0.00010  -0.00019   0.93767
   D31        3.11111   0.00000  -0.00009   0.00001  -0.00009   3.11102
   D32        0.95983   0.00000  -0.00013   0.00000  -0.00013   0.95970
   D33       -1.12193   0.00000  -0.00009  -0.00009  -0.00018  -1.12211
   D34        0.75172  -0.00001   0.00007  -0.00020  -0.00013   0.75159
   D35       -2.42478   0.00000   0.00025  -0.00001   0.00025  -2.42454
   D36        2.94827   0.00000   0.00011  -0.00019  -0.00008   2.94818
   D37       -0.22824   0.00001   0.00029   0.00000   0.00029  -0.22795
   D38       -1.34108  -0.00001   0.00005  -0.00018  -0.00013  -1.34121
   D39        1.76560   0.00000   0.00023   0.00001   0.00025   1.76585
   D40        2.77437  -0.00001  -0.00011   0.00000  -0.00010   2.77427
   D41        0.72437   0.00000  -0.00017  -0.00008  -0.00025   0.72412
   D42       -1.29589  -0.00001  -0.00017  -0.00016  -0.00033  -1.29622
   D43        0.56247  -0.00001  -0.00014   0.00002  -0.00011   0.56236
   D44       -1.48753   0.00000  -0.00020  -0.00006  -0.00026  -1.48779
   D45        2.77539  -0.00001  -0.00020  -0.00014  -0.00034   2.77506
   D46       -1.40580   0.00000  -0.00011   0.00010  -0.00001  -1.40581
   D47        2.82739   0.00000  -0.00016   0.00001  -0.00016   2.82723
   D48        0.80712   0.00000  -0.00017  -0.00006  -0.00023   0.80689
   D49       -0.04036   0.00000   0.00000  -0.00006  -0.00006  -0.04042
   D50        3.13526  -0.00001  -0.00018  -0.00025  -0.00043   3.13484
   D51        1.09693  -0.00001   0.00015  -0.00046  -0.00031   1.09661
   D52       -2.14488   0.00000  -0.00027  -0.00026  -0.00053  -2.14541
   D53       -3.08881  -0.00002   0.00021  -0.00046  -0.00025  -3.08906
   D54       -0.04743  -0.00001  -0.00021  -0.00025  -0.00047  -0.04790
   D55       -1.08874  -0.00001   0.00021  -0.00042  -0.00021  -1.08896
   D56        1.95263   0.00000  -0.00021  -0.00022  -0.00043   1.95221
   D57       -2.93528   0.00001   0.00114   0.00020   0.00133  -2.93395
   D58        1.16490   0.00000   0.00075   0.00014   0.00089   1.16579
   D59        0.13109   0.00000   0.00097   0.00031   0.00128   0.13237
   D60       -2.05191   0.00000   0.00058   0.00025   0.00083  -2.05108
   D61       -0.52379   0.00000   0.00087   0.00077   0.00164  -0.52216
   D62        1.62076   0.00001   0.00090   0.00052   0.00141   1.62217
   D63       -2.69562   0.00000   0.00051   0.00071   0.00122  -2.69439
   D64       -0.55106   0.00001   0.00055   0.00045   0.00100  -0.55007
   D65        2.41992   0.00000  -0.00024   0.00053   0.00029   2.42021
   D66       -1.72805   0.00000  -0.00024   0.00035   0.00010  -1.72795
   D67       -0.64732   0.00000  -0.00007   0.00042   0.00035  -0.64697
   D68        1.48790   0.00001  -0.00007   0.00023   0.00016   1.48806
   D69        0.20596   0.00002  -0.00067   0.00047  -0.00019   0.20577
   D70        2.40851   0.00001  -0.00076   0.00012  -0.00064   2.40787
   D71       -0.14269   0.00003   0.00094  -0.00041   0.00053  -0.14216
   D72       -3.01211   0.00000  -0.00050  -0.00019  -0.00069  -3.01279
   D73       -2.95144   0.00001  -0.00018   0.00039   0.00021  -2.95124
   D74       -0.04287   0.00002   0.00100   0.00008   0.00108  -0.04179
   D75        0.18375   0.00001  -0.00019   0.00044   0.00025   0.18400
   D76        3.09233   0.00002   0.00098   0.00014   0.00112   3.09345
         Item               Value     Threshold  Converged?
 Maximum Force            0.000070     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.003529     0.001800     NO 
 RMS     Displacement     0.000579     0.001200     YES
 Predicted change in Energy=-1.847373D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Mar  5 02:36:56 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.868530    1.505967   -0.468055
      2          6           0       -4.106675    0.360576    0.179091
      3          1           0       -5.852363    1.586107   -0.021914
      4          1           0       -5.006946    1.316481   -1.525244
      5          1           0       -4.344097    2.447329   -0.351245
      6          1           0       -4.639883   -0.574888    0.045066
      7          6           0        3.102845    2.879708   -0.475416
      8          6           0        2.508987    1.670022    0.233900
      9          1           0        3.246566    2.686705   -1.533301
     10          1           0        4.052720    3.178003   -0.044444
     11          1           0        2.430913    3.722109   -0.364152
     12          6           0        3.344968    0.406975    0.112363
     13          7           0        1.149255    1.354249   -0.228830
     14          1           0        2.449683    1.869379    1.300612
     15          8           0        4.645216    0.504793    0.259474
     16          1           0        4.941545    1.402802    0.399582
     17          8           0        2.848183   -0.671536   -0.077714
     18         29           0        0.562254   -0.562549    0.139118
     19         17           0        0.076166   -2.731715    0.555832
     20          8           0        0.734148   -0.181663    2.174780
     21          8           0        0.232875   -0.746820   -1.907926
     22          1           0        0.521296   -1.582185   -2.271723
     23          1           0        1.099879    1.452865   -1.233737
     24          1           0        0.503132    2.031101    0.148199
     25          1           0       -0.687453   -0.639458   -2.157357
     26          1           0        0.687715   -0.993298    2.678647
     27          1           0        0.140096    0.437920    2.595359
     28          7           0       -3.993734    0.573407    1.649016
     29          6           0       -2.698866    0.183151   -0.350111
     30          8           0       -1.739083    0.271850    0.359723
     31          8           0       -2.558265   -0.082604   -1.630328
     32          1           0       -3.375877   -0.177661   -2.120345
     33          1           0       -4.911476    0.578936    2.082036
     34          1           0       -3.542958    1.456608    1.868669
     35          1           0       -3.445116   -0.156327    2.093465
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520244   0.000000
     3  H    1.083232   2.142372   0.000000
     4  H    1.082919   2.151511   1.745689   0.000000
     5  H    1.083899   2.166140   1.767775   1.759676   0.000000
     6  H    2.155349   1.085065   2.478809   2.485535   3.062408
     7  C    8.088884   7.664958   9.059516   8.325535   7.460518
     8  C    7.412652   6.744229   8.365683   7.727149   6.921803
     9  H    8.269442   7.900209   9.289032   8.366483   7.685878
    10  H    9.086466   8.635021  10.032214   9.366728   8.434130
    11  H    7.629152   7.371233   8.561092   7.902970   6.893910
    12  C    8.306999   7.452086   9.273580   8.559406   7.968670
    13  N    6.024449   5.364567   7.008511   6.291338   5.602386
    14  H    7.537671   6.820566   8.411497   7.993277   7.015562
    15  O    9.593905   8.753448  10.556874   9.849279   9.217059
    16  H    9.848909   9.110715  10.803689  10.133355   9.374323
    17  O    8.027549   7.035712   8.988858   8.231076   7.844171
    18  Cu   5.843016   4.759481   6.766829   6.108752   5.776859
    19  Cl   6.592140   5.215396   7.356958   6.823254   6.869062
    20  O    6.420489   5.264064   7.164678   6.992480   6.251478
    21  O    5.759567   4.941018   6.784520   5.644412   5.794352
    22  H    6.468395   5.585600   7.464801   6.286570   6.602823
    23  H    6.017557   5.504305   7.058324   6.115299   5.603983
    24  H    5.432337   4.903257   6.373326   5.802763   4.890636
    25  H    4.993796   4.260297   6.015776   4.783648   5.114816
    26  H    6.857107   5.573771   7.531201   7.445599   6.807150
    27  H    5.967543   4.886655   6.639128   6.651563   5.729589
    28  N    2.473242   1.489541   2.696678   3.413896   2.763220
    29  C    2.543855   1.514417   3.467066   2.827120   2.798801
    30  O    3.464348   2.376130   4.334974   3.914497   3.467605
    31  O    3.035088   2.422390   4.027738   2.822148   3.350493
    32  H    2.791537   2.472078   3.694222   2.290632   3.310247
    33  H    2.713705   2.077640   2.515208   3.683145   3.119883
    34  H    2.686979   2.091348   2.987378   3.698857   2.559564
    35  H    3.369082   2.090378   3.647704   4.207557   3.682906
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.494408   0.000000
     8  C    7.495440   1.522871   0.000000
     9  H    8.679015   1.084909   2.168103   0.000000
    10  H    9.468556   1.084887   2.175913   1.762939   0.000000
    11  H    8.284190   1.083287   2.138884   1.761891   1.740265
    12  C    8.045274   2.553138   1.519514   2.813372   2.864280
    13  N    6.108249   2.490852   1.470613   2.806385   3.433684
    14  H    7.603472   2.145148   1.086800   3.055177   2.468076
    15  O    9.350120   2.925609   2.433493   3.151350   2.754899
    16  H    9.789826   2.515490   2.452793   2.873569   2.034332
    17  O    7.489696   3.582506   2.386430   3.681742   4.033728
    18  Cu   5.203002   4.322196   2.963633   4.534331   5.119450
    19  Cl   5.210941   6.458508   5.039597   6.616282   7.148292
    20  O    5.794007   4.691082   3.216489   5.318801   5.217780
    21  O    5.252381   4.841540   3.950851   4.583859   5.785154
    22  H    5.746297   5.458901   4.561350   5.118181   6.331754
    23  H    6.220288   2.573481   2.046143   2.494066   3.620745
    24  H    5.766491   2.804913   2.039896   3.283853   3.735247
    25  H    4.525101   5.438732   4.611836   5.189345   6.442565
    26  H    5.957694   5.548076   4.048097   6.150663   6.011509
    27  H    5.511622   4.916286   3.564576   5.634982   5.457586
    28  N    2.075752   7.758458   6.744664   8.186276   8.625378
    29  C    2.120928   6.398982   5.447347   6.558650   7.392326
    30  O    3.038193   5.562611   4.474015   5.854209   6.492615
    31  O    2.717061   6.492864   5.676626   6.432305   7.540007
    32  H    2.538603   7.350315   6.602123   7.239196   8.411534
    33  H    2.356761   8.721436   7.724593   9.168805   9.572558
    34  H    2.942065   7.189343   6.272484   7.693125   8.019821
    35  H    2.408029   7.661100   6.499605   8.124954   8.479738
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471696   0.000000
    13  N    2.695871   2.415553   0.000000
    14  H    2.490863   2.086168   2.072598   0.000000
    15  O    3.955144   1.312194   3.630669   2.786831   0.000000
    16  H    3.502249   1.903476   3.844310   2.690525   0.955961
    17  O    4.422700   1.202543   2.648206   2.918019   2.174114
    18  Cu   4.701431   2.946895   2.038153   3.290248   4.221881
    19  Cl   6.931309   4.553362   4.296779   5.230521   5.607051
    20  O    4.956271   3.378822   2.882478   2.813184   4.408635
    21  O    5.214013   3.885606   2.841409   4.696110   5.072761
    22  H    5.951554   4.196874   3.631857   5.328560   5.269644
    23  H    2.770794   2.818918   1.010941   2.901444   3.962062
    24  H    2.615024   3.273393   1.008838   2.267878   4.415751
    25  H    5.653588   4.744161   3.326797   5.300323   5.965545
    26  H    5.876430   3.950643   3.765291   3.632965   4.874268
    27  H    4.979202   4.054311   3.135937   3.009923   5.075129
    28  N    7.432581   7.499704   5.530493   6.581683   8.750257
    29  C    6.232099   6.065634   4.024204   5.663551   7.376353
    30  O    5.460508   5.091858   3.140139   4.580734   6.389333
    31  O    6.400855   6.174530   4.215975   6.122106   7.470376
    32  H    7.211881   7.106092   5.138229   7.059070   8.394475
    33  H    8.353086   8.489879   6.532508   7.514155   9.729213
    34  H    6.767948   7.185393   5.140704   6.033640   8.398908
    35  H    7.457202   7.095585   5.364992   6.283371   8.321903
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985440   0.000000
    18  Cu   4.807143   2.298774   0.000000
    19  Cl   6.386748   3.511381   2.261684   0.000000
    20  O    4.833636   3.127754   2.078110   3.091391   0.000000
    21  O    5.667189   3.192989   2.081546   3.167723   4.152007
    22  H    5.965284   3.325261   2.617917   3.084579   4.666707
    23  H    4.174762   2.984298   2.497131   4.664896   3.797819
    24  H    4.489706   3.585323   2.594339   4.799258   3.009440
    25  H    6.511096   4.102031   2.615622   3.510277   4.582350
    26  H    5.387996   3.516914   2.578856   2.811126   0.956446
    27  H    5.367154   3.963577   2.685569   3.769661   0.955860
    28  N    9.060253   7.165424   4.932263   5.355648   4.816579
    29  C    7.773382   5.619114   3.380876   4.125285   4.277120
    30  O    6.775797   4.703651   2.457852   3.514966   3.101125
    31  O    7.910380   5.655716   3.619244   4.328661   5.032757
    32  H    8.833312   6.569260   4.556554   5.059813   5.944781
    33  H   10.029527   8.151104   5.919429   6.177886   5.697384
    34  H    8.610917   7.011710   4.890921   5.688906   4.590346
    35  H    8.696907   6.677205   4.476998   4.625621   4.180132
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955704   0.000000
    23  H    2.458625   3.259402   0.000000
    24  H    3.466631   4.348814   1.612517   0.000000
    25  H    0.959555   1.537169   2.902661   3.723568   0.000000
    26  H    4.615656   4.988051   4.632531   3.947687   5.040161
    27  H    4.657445   5.283430   4.075939   2.942553   4.943065
    28  N    5.679706   6.356436   5.918497   4.959751   5.185655
    29  C    3.447715   4.144689   4.101638   3.730419   2.826412
    30  O    3.173096   3.933353   3.463180   2.857837   2.876126
    31  O    2.882483   3.484800   3.987100   4.123476   2.021827
    32  H    3.659529   4.145306   4.845315   5.007158   2.728049
    33  H    6.643927   7.289765   6.920584   5.930134   6.107316
    34  H    5.777082   6.549448   5.583983   4.434062   5.362489
    35  H    5.466940   6.067979   5.858050   4.915035   5.089952
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534669   0.000000
    28  N    5.042883   4.242932   0.000000
    29  C    4.693223   4.098830   2.413606   0.000000
    30  O    3.587109   2.925228   2.614702   1.197045   0.000000
    31  O    5.471107   5.040687   3.639370   1.315047   2.181055
    32  H    6.341007   5.914294   3.892806   1.929315   3.005311
    33  H    5.846263   5.079544   1.014784   3.311741   3.622809
    34  H    4.955472   3.889819   1.015623   2.693914   2.633351
    35  H    4.257141   3.668620   1.015396   2.577441   2.469767
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957936   0.000000
    33  H    4.444871   4.537677   0.000000
    34  H    3.947375   4.314045   1.639717   0.000000
    35  H    3.828652   4.214433   1.640412   1.631461   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.86D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.817220   -1.682960   -0.272347
      2          6           0        4.087900   -0.428695    0.181584
      3          1           0        5.796133   -1.721610    0.189850
      4          1           0        4.966099   -1.664749   -1.344828
      5          1           0        4.263696   -2.578698   -0.015247
      6          1           0        4.650092    0.458278   -0.091521
      7          6           0       -3.192363   -2.804944   -0.139014
      8          6           0       -2.564927   -1.517561    0.378775
      9          1           0       -3.325375   -2.775035   -1.215323
     10          1           0       -4.152843   -3.004222    0.324393
     11          1           0       -2.547040   -3.639185    0.108195
     12          6           0       -3.361297   -0.264756    0.054430
     13          7           0       -1.194109   -1.318086   -0.114956
     14          1           0       -2.516526   -1.549875    1.464015
     15          8           0       -4.664575   -0.299990    0.203022
     16          1           0       -4.988881   -1.156032    0.478483
     17          8           0       -2.830881    0.755791   -0.296644
     18         29           0       -0.550353    0.614447   -0.044496
     19         17           0        0.000047    2.806734    0.033922
     20          8           0       -0.742930    0.560767    2.023975
     21          8           0       -0.206335    0.467575   -2.092156
     22          1           0       -0.467416    1.244176   -2.584192
     23          1           0       -1.143281   -1.573549   -1.091766
     24          1           0       -0.570704   -1.946686    0.368759
     25          1           0        0.711381    0.295504   -2.313368
     26          1           0       -0.673925    1.439290    2.395762
     27          1           0       -0.170012   -0.002963    2.541316
     28          7           0        3.961924   -0.406373    1.665621
     29          6           0        2.688565   -0.294412   -0.381698
     30          8           0        1.723350   -0.242988    0.324442
     31          8           0        2.561893   -0.227420   -1.688914
     32          1           0        3.384215   -0.234102   -2.180222
     33          1           0        4.877120   -0.371450    2.102637
     34          1           0        3.483342   -1.230833    2.015929
     35          1           0        3.433921    0.399605    1.985998
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6006442      0.2192967      0.1951339
 Leave Link  202 at Fri Mar  5 02:36:56 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.4110397476 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2635
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     157
 GePol: Fraction of low-weight points (<1% of avg)   =       5.96%
 GePol: Cavity surface area                          =    349.303 Ang**2
 GePol: Cavity volume                                =    366.221 Ang**3
 Leave Link  301 at Fri Mar  5 02:36:56 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.83D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Mar  5 02:36:57 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Mar  5 02:36:57 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000067    0.000011   -0.000026 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Fri Mar  5 02:36:58 2021, MaxMem=   805306368 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20829675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2632.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.82D-15 for   2627    113.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.66D-15 for   2632.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.83D-12 for   1831   1783.
 E= -2901.20015034690    
 DIIS: error= 2.27D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20015034690     IErMin= 1 ErrMin= 2.27D-05
 ErrMax= 2.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-06 BMatP= 4.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=1.59D-05 MaxDP=3.23D-03              OVMax= 1.95D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  1.00D+00
 E= -2901.20015166300     Delta-E=       -0.000001316099 Rises=F Damp=F
 DIIS: error= 5.19D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20015166300     IErMin= 2 ErrMin= 5.19D-06
 ErrMax= 5.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 4.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D+00 0.113D+01
 Coeff:     -0.125D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.54D-06 MaxDP=2.65D-04 DE=-1.32D-06 OVMax= 5.35D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.42D-07    CP:  1.00D+00  1.08D+00
 E= -2901.20015170741     Delta-E=       -0.000000044411 Rises=F Damp=F
 DIIS: error= 1.95D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20015170741     IErMin= 3 ErrMin= 1.95D-06
 ErrMax= 1.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.536D-01 0.392D+00 0.662D+00
 Coeff:     -0.536D-01 0.392D+00 0.662D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.18D-07 MaxDP=3.71D-05 DE=-4.44D-08 OVMax= 1.28D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.01D-07    CP:  1.00D+00  1.08D+00  9.49D-01
 E= -2901.20015171144     Delta-E=       -0.000000004026 Rises=F Damp=F
 DIIS: error= 1.46D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20015171144     IErMin= 4 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-09 BMatP= 2.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D-02-0.579D-01 0.268D+00 0.787D+00
 Coeff:      0.259D-02-0.579D-01 0.268D+00 0.787D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.46D-07 MaxDP=3.64D-05 DE=-4.03D-09 OVMax= 1.27D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.00D-08    CP:  1.00D+00  1.07D+00  1.01D+00  8.82D-01
 E= -2901.20015171258     Delta-E=       -0.000000001148 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20015171258     IErMin= 5 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-10 BMatP= 4.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.341D-02-0.366D-01 0.306D-01 0.185D+00 0.818D+00
 Coeff:      0.341D-02-0.366D-01 0.306D-01 0.185D+00 0.818D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.74D-08 MaxDP=8.34D-06 DE=-1.15D-09 OVMax= 1.10D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.54D-08    CP:  1.00D+00  1.07D+00  1.03D+00  9.28D-01  9.20D-01
 E= -2901.20015171280     Delta-E=       -0.000000000220 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20015171280     IErMin= 6 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 3.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-02-0.597D-02-0.400D-01-0.719D-01 0.368D+00 0.749D+00
 Coeff:      0.113D-02-0.597D-02-0.400D-01-0.719D-01 0.368D+00 0.749D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.48D-08 MaxDP=2.31D-06 DE=-2.20D-10 OVMax= 1.08D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  1.00D+00  1.07D+00  1.03D+00  9.39D-01  1.01D+00
                    CP:  1.41D+00
 E= -2901.20015171307     Delta-E=       -0.000000000269 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20015171307     IErMin= 7 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 2.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-02 0.283D-01-0.248D-01-0.143D+00-0.605D+00 0.826D-01
 Coeff-Com:  0.166D+01
 Coeff:     -0.251D-02 0.283D-01-0.248D-01-0.143D+00-0.605D+00 0.826D-01
 Coeff:      0.166D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.76D-08 MaxDP=5.40D-06 DE=-2.69D-10 OVMax= 2.53D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.52D-08    CP:  1.00D+00  1.07D+00  1.03D+00  9.66D-01  1.16D+00
                    CP:  2.26D+00  2.23D+00
 E= -2901.20015171359     Delta-E=       -0.000000000519 Rises=F Damp=F
 DIIS: error= 8.10D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20015171359     IErMin= 8 ErrMin= 8.10D-07
 ErrMax= 8.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-11 BMatP= 1.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-02 0.161D-01 0.196D-01-0.921D-03-0.515D+00-0.593D+00
 Coeff-Com:  0.644D+00 0.143D+01
 Coeff:     -0.190D-02 0.161D-01 0.196D-01-0.921D-03-0.515D+00-0.593D+00
 Coeff:      0.644D+00 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.89D-08 MaxDP=6.74D-06 DE=-5.19D-10 OVMax= 3.14D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.45D-08    CP:  1.00D+00  1.07D+00  1.03D+00  9.88D-01  1.29D+00
                    CP:  3.00D+00  3.00D+00  2.15D+00
 E= -2901.20015171395     Delta-E=       -0.000000000360 Rises=F Damp=F
 DIIS: error= 4.51D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20015171395     IErMin= 9 ErrMin= 4.51D-07
 ErrMax= 4.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-11 BMatP= 8.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.501D-03-0.103D-01 0.354D-01 0.114D+00 0.665D-01-0.536D+00
 Coeff-Com: -0.864D+00 0.117D+01 0.102D+01
 Coeff:      0.501D-03-0.103D-01 0.354D-01 0.114D+00 0.665D-01-0.536D+00
 Coeff:     -0.864D+00 0.117D+01 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.85D-08 MaxDP=6.71D-06 DE=-3.60D-10 OVMax= 3.14D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.40D-08    CP:  1.00D+00  1.07D+00  1.04D+00  1.01D+00  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00
 E= -2901.20015171414     Delta-E=       -0.000000000185 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20015171414     IErMin=10 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-12 BMatP= 4.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.792D-03-0.104D-01 0.153D-01 0.668D-01 0.170D+00-0.156D+00
 Coeff-Com: -0.688D+00 0.352D+00 0.571D+00 0.678D+00
 Coeff:      0.792D-03-0.104D-01 0.153D-01 0.668D-01 0.170D+00-0.156D+00
 Coeff:     -0.688D+00 0.352D+00 0.571D+00 0.678D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.70D-08 MaxDP=1.84D-06 DE=-1.85D-10 OVMax= 8.59D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.40D-09    CP:  1.00D+00  1.07D+00  1.04D+00  1.02D+00  1.44D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
 E= -2901.20015171411     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 6.74D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2901.20015171414     IErMin=11 ErrMin= 6.74D-08
 ErrMax= 6.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-13 BMatP= 9.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-03-0.165D-02 0.250D-03 0.490D-02 0.349D-01 0.252D-01
 Coeff-Com: -0.797D-01-0.484D-01 0.281D-01 0.187D+00 0.849D+00
 Coeff:      0.155D-03-0.165D-02 0.250D-03 0.490D-02 0.349D-01 0.252D-01
 Coeff:     -0.797D-01-0.484D-01 0.281D-01 0.187D+00 0.849D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.51D-09 MaxDP=3.93D-07 DE= 2.73D-11 OVMax= 1.10D-06

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20015171     A.U. after   11 cycles
            NFock= 11  Conv=0.35D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918646154D+03 PE=-1.071975218041D+04 EE= 2.989222342791D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Fri Mar  5 02:49:34 2021, MaxMem=   805306368 cpu:      3021.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 Leave Link  701 at Fri Mar  5 02:49:42 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Mar  5 02:49:43 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Mar  5 02:51:59 2021, MaxMem=   805306368 cpu:       547.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.10295744D+00-6.11488901D+00 2.45648624D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000014175   -0.000006400   -0.000030907
      2        6          -0.000006196   -0.000076844    0.000038860
      3        1          -0.000001365   -0.000015130   -0.000010842
      4        1          -0.000005546   -0.000029320    0.000004351
      5        1           0.000001049   -0.000019944   -0.000012085
      6        1           0.000005226   -0.000002998   -0.000004019
      7        6          -0.000001616    0.000005895   -0.000012193
      8        6          -0.000013223   -0.000013764    0.000005620
      9        1          -0.000002042    0.000001623   -0.000013682
     10        1          -0.000005805    0.000011846   -0.000016691
     11        1          -0.000010321    0.000004681   -0.000021196
     12        6           0.000058916    0.000077269   -0.000007236
     13        7          -0.000008515    0.000029024    0.000003842
     14        1          -0.000008023    0.000023446   -0.000010142
     15        8          -0.000039593    0.000000295    0.000004183
     16        1          -0.000002693    0.000023564   -0.000000151
     17        8          -0.000013811   -0.000038435    0.000017057
     18       29           0.000008824    0.000029114    0.000006503
     19       17           0.000005454   -0.000008770    0.000022576
     20        8           0.000031508   -0.000004317    0.000012502
     21        8           0.000023532   -0.000044632    0.000005001
     22        1           0.000003792   -0.000002689    0.000022306
     23        1           0.000007590   -0.000008794   -0.000004834
     24        1          -0.000004751   -0.000001353   -0.000012923
     25        1          -0.000029454   -0.000003089    0.000008168
     26        1           0.000005253    0.000034445    0.000026664
     27        1          -0.000016472    0.000025254   -0.000001035
     28        7           0.000003631    0.000016272    0.000003344
     29        6          -0.000024425    0.000034398   -0.000041177
     30        8           0.000009558   -0.000006341    0.000019014
     31        8           0.000017322   -0.000019821    0.000014539
     32        1           0.000010898   -0.000030378    0.000000370
     33        1          -0.000009858    0.000006569   -0.000002960
     34        1           0.000002438    0.000005952   -0.000015375
     35        1          -0.000005457    0.000003372    0.000002550
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000077269 RMS     0.000020519
 Leave Link  716 at Fri Mar  5 02:51:59 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000056580 RMS     0.000011155
 Search for a local minimum.
 Step number  42 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11155D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     26   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
 DE= -6.94D-07 DEPred=-1.85D-07 R= 3.76D+00
 Trust test= 3.76D+00 RLast= 5.70D-03 DXMaxT set to 8.41D-02
 ITU=  0  0  1  1  1  1  1 -1  1 -1  1 -1  0  0 -1 -1  0 -1  0 -1
 ITU=  0  0 -1  0  0  0  0  0  0  0  0  1  0  0  1 -1  1  1  0 -1
 ITU= -1  0
     Eigenvalues ---    0.00125   0.00227   0.00318   0.00342   0.00462
     Eigenvalues ---    0.00490   0.00728   0.00775   0.01036   0.01276
     Eigenvalues ---    0.01462   0.01604   0.02038   0.02158   0.02285
     Eigenvalues ---    0.02809   0.02926   0.03055   0.03468   0.04090
     Eigenvalues ---    0.04347   0.04700   0.04910   0.05125   0.05444
     Eigenvalues ---    0.05539   0.05562   0.05629   0.05657   0.05785
     Eigenvalues ---    0.05922   0.06137   0.06688   0.07142   0.08263
     Eigenvalues ---    0.08579   0.09074   0.10002   0.10719   0.11644
     Eigenvalues ---    0.11749   0.12468   0.12954   0.13092   0.13891
     Eigenvalues ---    0.14761   0.15074   0.15590   0.15929   0.15963
     Eigenvalues ---    0.16054   0.16059   0.16108   0.16170   0.16702
     Eigenvalues ---    0.16825   0.17044   0.17631   0.18117   0.18593
     Eigenvalues ---    0.19214   0.19842   0.20729   0.24223   0.25039
     Eigenvalues ---    0.25515   0.27795   0.28630   0.30681   0.31008
     Eigenvalues ---    0.32864   0.34946   0.35104   0.35280   0.35408
     Eigenvalues ---    0.35438   0.35587   0.35622   0.35673   0.35873
     Eigenvalues ---    0.36799   0.41009   0.45091   0.45795   0.45944
     Eigenvalues ---    0.46487   0.47704   0.54681   0.56219   0.56442
     Eigenvalues ---    0.56561   0.56722   0.58305   0.64365   0.67060
     Eigenvalues ---    0.81636   1.02788   1.05893   1.42667
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    42   41   40   39   38
 RFO step:  Lambda=-4.13539774D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  6.33D-06 SmlDif=  1.00D-05
 RMS Error=  0.3410462135D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.57262   -0.50064   -0.21820    0.10627    0.03995
 Iteration  1 RMS(Cart)=  0.00082517 RMS(Int)=  0.00000050
 Iteration  2 RMS(Cart)=  0.00000056 RMS(Int)=  0.00000018
 ITry= 1 IFail=0 DXMaxC= 4.88D-03 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87284   0.00000   0.00006  -0.00002   0.00003   2.87288
    R2        2.04701   0.00000   0.00001  -0.00001   0.00000   2.04702
    R3        2.04642  -0.00001  -0.00001  -0.00001  -0.00002   2.04640
    R4        2.04827   0.00000   0.00000   0.00000   0.00000   2.04828
    R5        2.05048  -0.00001  -0.00003   0.00000  -0.00004   2.05044
    R6        2.81483   0.00000  -0.00002  -0.00001  -0.00003   2.81480
    R7        2.86183  -0.00001  -0.00005  -0.00001  -0.00007   2.86177
    R8        2.87781   0.00000  -0.00001   0.00001   0.00000   2.87781
    R9        2.05018   0.00000   0.00001  -0.00001   0.00000   2.05018
   R10        2.05014   0.00000   0.00000   0.00000   0.00000   2.05014
   R11        2.04712   0.00000   0.00000   0.00000   0.00000   2.04712
   R12        2.87147  -0.00001   0.00002   0.00001   0.00003   2.87149
   R13        2.77906  -0.00001   0.00000  -0.00003  -0.00002   2.77903
   R14        2.05375   0.00000   0.00000   0.00000   0.00000   2.05375
   R15        2.47969  -0.00004  -0.00007  -0.00001  -0.00007   2.47961
   R16        2.27248   0.00005   0.00004   0.00002   0.00005   2.27253
   R17        3.85155   0.00000  -0.00005  -0.00002  -0.00007   3.85148
   R18        1.91040   0.00000   0.00000   0.00000   0.00000   1.91040
   R19        1.90643   0.00000  -0.00001   0.00000  -0.00001   1.90642
   R20        1.80650   0.00000   0.00001   0.00000   0.00001   1.80651
   R21        4.27396   0.00001   0.00008   0.00007   0.00015   4.27411
   R22        3.92706   0.00001   0.00013  -0.00003   0.00010   3.92716
   R23        3.93355   0.00001   0.00007  -0.00014  -0.00007   3.93348
   R24        1.80742   0.00000  -0.00002   0.00001  -0.00001   1.80741
   R25        1.80631   0.00001   0.00002   0.00000   0.00002   1.80634
   R26        1.80602  -0.00001  -0.00001  -0.00001  -0.00001   1.80600
   R27        1.81330   0.00003   0.00005   0.00001   0.00006   1.81336
   R28        3.82070  -0.00001  -0.00127  -0.00070  -0.00197   3.81873
   R29        1.91766   0.00001  -0.00002   0.00002   0.00000   1.91766
   R30        1.91925   0.00000  -0.00003   0.00001  -0.00002   1.91923
   R31        1.91882   0.00000   0.00000  -0.00001  -0.00001   1.91881
   R32        2.26209   0.00002   0.00001   0.00001   0.00002   2.26210
   R33        2.48508  -0.00001  -0.00001   0.00002   0.00001   2.48509
   R34        1.81024   0.00000  -0.00001   0.00001   0.00000   1.81024
    A1        1.91301   0.00000   0.00004   0.00002   0.00005   1.91306
    A2        1.92601   0.00000  -0.00002  -0.00005  -0.00007   1.92595
    A3        1.94550  -0.00001  -0.00009   0.00000  -0.00009   1.94541
    A4        1.87437   0.00000   0.00004  -0.00002   0.00002   1.87439
    A5        1.90795   0.00000   0.00000   0.00001   0.00001   1.90796
    A6        1.89549   0.00001   0.00003   0.00004   0.00008   1.89556
    A7        1.92912   0.00001   0.00005   0.00000   0.00005   1.92917
    A8        1.92882  -0.00001  -0.00002  -0.00005  -0.00006   1.92876
    A9        1.98819  -0.00003  -0.00025  -0.00017  -0.00042   1.98777
   A10        1.85702   0.00000   0.00004   0.00009   0.00013   1.85715
   A11        1.88877   0.00001   0.00014   0.00007   0.00022   1.88899
   A12        1.86617   0.00002   0.00005   0.00007   0.00013   1.86629
   A13        1.94391   0.00001   0.00002   0.00001   0.00003   1.94394
   A14        1.95499   0.00000  -0.00001   0.00000   0.00000   1.95498
   A15        1.90497   0.00000  -0.00001   0.00001   0.00000   1.90497
   A16        1.89682   0.00000  -0.00001   0.00000  -0.00001   1.89681
   A17        1.89722   0.00000   0.00000  -0.00001  -0.00001   1.89721
   A18        1.86342   0.00000   0.00001  -0.00001   0.00000   1.86342
   A19        1.99158   0.00000  -0.00003   0.00000  -0.00003   1.99155
   A20        1.96553   0.00001   0.00002   0.00000   0.00002   1.96555
   A21        1.91000   0.00000   0.00002  -0.00003  -0.00001   1.90998
   A22        1.88077   0.00000   0.00002   0.00000   0.00002   1.88079
   A23        1.83486   0.00000  -0.00001   0.00005   0.00004   1.83490
   A24        1.87315   0.00000  -0.00002  -0.00002  -0.00004   1.87311
   A25        2.06488   0.00001   0.00007  -0.00001   0.00005   2.06493
   A26        2.13040   0.00000   0.00004  -0.00002   0.00002   2.13042
   A27        2.08740  -0.00001  -0.00010   0.00003  -0.00008   2.08732
   A28        1.99481  -0.00002  -0.00006  -0.00006  -0.00012   1.99469
   A29        1.91451   0.00000   0.00000  -0.00002  -0.00002   1.91449
   A30        1.90765   0.00001   0.00006   0.00005   0.00011   1.90776
   A31        1.83084   0.00001  -0.00002   0.00011   0.00010   1.83094
   A32        1.95956   0.00001  -0.00001  -0.00009  -0.00011   1.95946
   A33        1.84914   0.00000   0.00003   0.00002   0.00005   1.84920
   A34        1.97536   0.00000  -0.00004   0.00004   0.00000   1.97535
   A35        1.55144  -0.00001  -0.00002   0.00002   0.00000   1.55144
   A36        1.52207   0.00001  -0.00011   0.00019   0.00008   1.52215
   A37        1.58388   0.00001   0.00009  -0.00007   0.00002   1.58390
   A38        1.63312  -0.00002   0.00002  -0.00015  -0.00013   1.63299
   A39        1.93532   0.00003   0.00031  -0.00004   0.00027   1.93558
   A40        2.09256  -0.00002   0.00012   0.00006   0.00018   2.09274
   A41        1.86302  -0.00001  -0.00003   0.00001  -0.00002   1.86300
   A42        1.98665  -0.00001   0.00000  -0.00022  -0.00022   1.98644
   A43        1.97959   0.00004   0.00021   0.00000   0.00021   1.97980
   A44        1.86325  -0.00002   0.00002   0.00001   0.00003   1.86327
   A45        2.58780   0.00006  -0.00008  -0.00004  -0.00012   2.58768
   A46        1.93189   0.00000  -0.00008  -0.00002  -0.00010   1.93180
   A47        1.95124  -0.00001  -0.00003  -0.00002  -0.00006   1.95118
   A48        1.95005   0.00000  -0.00001   0.00004   0.00003   1.95008
   A49        1.88008   0.00001   0.00006   0.00001   0.00007   1.88015
   A50        1.88154   0.00000   0.00002  -0.00002  -0.00001   1.88154
   A51        1.86554   0.00001   0.00006   0.00001   0.00007   1.86561
   A52        2.12875  -0.00001   0.00002   0.00002   0.00004   2.12880
   A53        2.05246   0.00000   0.00003  -0.00004   0.00000   2.05246
   A54        2.10195   0.00001  -0.00006   0.00002  -0.00004   2.10191
   A55        1.99145   0.00003   0.00034   0.00034   0.00068   1.99213
   A56        2.25118  -0.00002  -0.00015  -0.00052  -0.00066   2.25051
   A57        2.01173  -0.00001   0.00012  -0.00002   0.00010   2.01183
   A58        3.15519   0.00000  -0.00009   0.00004  -0.00005   3.15513
   A59        3.21699  -0.00001   0.00012  -0.00022  -0.00011   3.21689
   A60        3.06718   0.00000   0.00011   0.00007   0.00018   3.06736
   A61        3.04651   0.00001   0.00008   0.00013   0.00021   3.04672
    D1        1.03636   0.00001   0.00049   0.00005   0.00054   1.03689
    D2       -1.01470   0.00000   0.00042  -0.00003   0.00039  -1.01431
    D3       -3.11593   0.00000   0.00053   0.00003   0.00056  -3.11537
    D4       -1.02442   0.00001   0.00042   0.00010   0.00052  -1.02390
    D5       -3.07547   0.00000   0.00036   0.00001   0.00037  -3.07510
    D6        1.10648   0.00000   0.00047   0.00007   0.00054   1.10702
    D7       -3.13216   0.00000   0.00046   0.00007   0.00053  -3.13163
    D8        1.09996   0.00000   0.00039  -0.00001   0.00038   1.10034
    D9       -1.00127   0.00000   0.00050   0.00005   0.00055  -1.00072
   D10        1.09738   0.00001  -0.00050  -0.00102  -0.00152   1.09586
   D11       -0.99868   0.00001  -0.00050  -0.00101  -0.00150  -1.00019
   D12       -3.08868   0.00001  -0.00054  -0.00103  -0.00157  -3.09025
   D13       -0.99753   0.00000  -0.00057  -0.00105  -0.00162  -0.99915
   D14       -3.09359   0.00000  -0.00057  -0.00104  -0.00161  -3.09520
   D15        1.09960   0.00000  -0.00061  -0.00107  -0.00167   1.09792
   D16       -3.01305  -0.00002  -0.00078  -0.00121  -0.00199  -3.01504
   D17        1.17407  -0.00002  -0.00078  -0.00120  -0.00198   1.17210
   D18       -0.91592  -0.00002  -0.00082  -0.00123  -0.00204  -0.91796
   D19        2.08849   0.00000  -0.00047  -0.00006  -0.00054   2.08795
   D20       -1.05956   0.00000  -0.00047  -0.00001  -0.00048  -1.06004
   D21       -2.04172  -0.00001  -0.00048  -0.00012  -0.00060  -2.04231
   D22        1.09342  -0.00001  -0.00047  -0.00007  -0.00054   1.09287
   D23       -0.04754   0.00001  -0.00034   0.00005  -0.00028  -0.04783
   D24        3.08759   0.00001  -0.00033   0.00010  -0.00023   3.08736
   D25        1.01613   0.00000  -0.00014   0.00005  -0.00008   1.01605
   D26       -1.13519   0.00000  -0.00016   0.00006  -0.00010  -1.13529
   D27        3.06619   0.00000  -0.00016   0.00010  -0.00006   3.06613
   D28       -1.11238   0.00000  -0.00013   0.00005  -0.00008  -1.11247
   D29        3.01948   0.00000  -0.00016   0.00005  -0.00010   3.01938
   D30        0.93767   0.00000  -0.00016   0.00010  -0.00006   0.93761
   D31        3.11102   0.00000  -0.00013   0.00005  -0.00008   3.11094
   D32        0.95970   0.00000  -0.00015   0.00005  -0.00010   0.95960
   D33       -1.12211   0.00000  -0.00016   0.00010  -0.00006  -1.12217
   D34        0.75159   0.00000   0.00018  -0.00015   0.00002   0.75162
   D35       -2.42454  -0.00001   0.00034  -0.00038  -0.00004  -2.42458
   D36        2.94818   0.00001   0.00020  -0.00015   0.00005   2.94823
   D37       -0.22795   0.00000   0.00036  -0.00038  -0.00002  -0.22797
   D38       -1.34121   0.00000   0.00018  -0.00015   0.00003  -1.34118
   D39        1.76585  -0.00001   0.00034  -0.00038  -0.00004   1.76581
   D40        2.77427   0.00000  -0.00019   0.00033   0.00014   2.77441
   D41        0.72412   0.00000  -0.00013   0.00024   0.00011   0.72423
   D42       -1.29622   0.00000  -0.00020   0.00020  -0.00001  -1.29622
   D43        0.56236   0.00000  -0.00018   0.00033   0.00015   0.56250
   D44       -1.48779   0.00000  -0.00012   0.00024   0.00012  -1.48767
   D45        2.77506   0.00000  -0.00019   0.00020   0.00000   2.77506
   D46       -1.40581   0.00000  -0.00016   0.00027   0.00011  -1.40570
   D47        2.82723   0.00000  -0.00010   0.00019   0.00008   2.82731
   D48        0.80689   0.00000  -0.00018   0.00014  -0.00003   0.80686
   D49       -0.04042   0.00000  -0.00004  -0.00011  -0.00014  -0.04056
   D50        3.13484   0.00000  -0.00019   0.00012  -0.00008   3.13476
   D51        1.09661  -0.00001  -0.00013  -0.00035  -0.00048   1.09614
   D52       -2.14541   0.00000  -0.00005  -0.00020  -0.00025  -2.14566
   D53       -3.08906  -0.00001  -0.00017  -0.00034  -0.00051  -3.08957
   D54       -0.04790   0.00000  -0.00009  -0.00019  -0.00028  -0.04818
   D55       -1.08896  -0.00001  -0.00015  -0.00029  -0.00044  -1.08939
   D56        1.95221   0.00000  -0.00007  -0.00014  -0.00021   1.95199
   D57       -2.93395   0.00000   0.00067  -0.00002   0.00065  -2.93330
   D58        1.16579   0.00000   0.00031  -0.00005   0.00026   1.16605
   D59        0.13237   0.00000   0.00079   0.00005   0.00083   0.13320
   D60       -2.05108   0.00000   0.00043   0.00001   0.00045  -2.05063
   D61       -0.52216   0.00000   0.00030   0.00056   0.00086  -0.52130
   D62        1.62217   0.00000   0.00058   0.00033   0.00091   1.62308
   D63       -2.69439   0.00000  -0.00013   0.00054   0.00041  -2.69398
   D64       -0.55007   0.00000   0.00015   0.00031   0.00046  -0.54961
   D65        2.42021   0.00000  -0.00034   0.00055   0.00020   2.42041
   D66       -1.72795   0.00000  -0.00015   0.00038   0.00024  -1.72771
   D67       -0.64697   0.00000  -0.00046   0.00048   0.00002  -0.64695
   D68        1.48806   0.00000  -0.00026   0.00032   0.00006   1.48811
   D69        0.20577   0.00000  -0.00075   0.00040  -0.00035   0.20542
   D70        2.40787   0.00000  -0.00058   0.00012  -0.00046   2.40741
   D71       -0.14216   0.00000   0.00155  -0.00116   0.00039  -0.14177
   D72       -3.01279   0.00000   0.00007  -0.00026  -0.00019  -3.01298
   D73       -2.95124   0.00000  -0.00045   0.00054   0.00009  -2.95114
   D74       -0.04179   0.00000   0.00076  -0.00032   0.00045  -0.04134
   D75        0.18400   0.00000  -0.00044   0.00059   0.00015   0.18415
   D76        3.09345   0.00000   0.00077  -0.00027   0.00050   3.09395
         Item               Value     Threshold  Converged?
 Maximum Force            0.000057     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.004877     0.001800     NO 
 RMS     Displacement     0.000825     0.001200     YES
 Predicted change in Energy=-9.782770D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Mar  5 02:51:59 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.868033    1.506041   -0.468500
      2          6           0       -4.106838    0.360423    0.179062
      3          1           0       -5.851938    1.586775   -0.022621
      4          1           0       -5.006257    1.316339   -1.525665
      5          1           0       -4.343121    2.447143   -0.351724
      6          1           0       -4.640134   -0.574918    0.044685
      7          6           0        3.102612    2.879886   -0.475310
      8          6           0        2.508858    1.670043    0.233827
      9          1           0        3.246359    2.687079   -1.533229
     10          1           0        4.052461    3.178197   -0.044290
     11          1           0        2.430606    3.722212   -0.363919
     12          6           0        3.344930    0.407068    0.111983
     13          7           0        1.149111    1.354281   -0.228827
     14          1           0        2.449598    1.869227    1.300571
     15          8           0        4.645145    0.504873    0.259031
     16          1           0        4.941479    1.402878    0.399188
     17          8           0        2.848214   -0.671484   -0.078226
     18         29           0        0.562384   -0.562550    0.139163
     19         17           0        0.076166   -2.731780    0.555827
     20          8           0        0.735388   -0.181929    2.174833
     21          8           0        0.232292   -0.746839   -1.907727
     22          1           0        0.520553   -1.582301   -2.271409
     23          1           0        1.099682    1.452980   -1.233721
     24          1           0        0.502906    2.030974    0.148335
     25          1           0       -0.688085   -0.639374   -2.157054
     26          1           0        0.689861   -0.993555    2.678790
     27          1           0        0.141481    0.437395    2.596024
     28          7           0       -3.994627    0.573330    1.649016
     29          6           0       -2.698851    0.183206   -0.349636
     30          8           0       -1.739274    0.272349    0.360437
     31          8           0       -2.557781   -0.082825   -1.629748
     32          1           0       -3.375161   -0.177831   -2.120159
     33          1           0       -4.912722    0.580567    2.081256
     34          1           0       -3.542449    1.455772    1.868783
     35          1           0       -3.447697   -0.157312    2.094048
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520261   0.000000
     3  H    1.083234   2.142426   0.000000
     4  H    1.082909   2.151470   1.745696   0.000000
     5  H    1.083901   2.166094   1.767787   1.759717   0.000000
     6  H    2.155386   1.085046   2.479096   2.485337   3.062387
     7  C    8.088181   7.664990   9.058754   8.324763   7.459321
     8  C    7.412063   6.744296   8.365142   7.726440   6.920720
     9  H    8.268727   7.900302   9.288251   8.365683   7.684642
    10  H    9.085773   8.635039  10.031461   9.365968   8.432956
    11  H    7.628399   7.371202   8.560204   7.902202   6.892700
    12  C    8.306470   7.452216   9.273198   8.558679   7.967625
    13  N    6.023827   5.364618   7.007943   6.290611   5.601255
    14  H    7.537190   6.820639   8.411071   7.992688   7.014634
    15  O    9.593341   8.753540  10.556448   9.848512   9.215984
    16  H    9.848352   9.110829  10.803221  10.132620   9.373268
    17  O    8.027104   7.035893   8.988630   8.230385   7.843209
    18  Cu   5.842752   4.759738   6.766779   6.108325   5.776089
    19  Cl   6.591925   5.215477   7.357101   6.822822   6.868406
    20  O    6.421431   5.265396   7.165890   6.993209   6.251941
    21  O    5.758486   4.940523   6.783601   5.643144   5.792847
    22  H    6.467240   5.584956   7.463828   6.285211   6.601283
    23  H    6.016809   5.504315   7.057597   6.114441   5.602711
    24  H    5.431668   4.903205   6.372643   5.802056   4.889502
    25  H    4.992593   4.259683   6.014725   4.782267   5.113227
    26  H    6.858833   5.575860   7.533316   7.447067   6.808327
    27  H    5.968965   4.888338   6.640741   6.652824   5.730616
    28  N    2.473189   1.489526   2.696488   3.413805   2.763257
    29  C    2.543495   1.514382   3.466828   2.826864   2.798042
    30  O    3.463850   2.376134   4.334564   3.914137   3.466543
    31  O    3.034840   2.422362   4.027641   2.821972   3.349854
    32  H    2.791428   2.472142   3.694310   2.290511   3.309803
    33  H    2.712887   2.077559   2.514136   3.682389   3.118965
    34  H    2.687487   2.091286   2.988027   3.699250   2.560184
    35  H    3.369087   2.090380   3.647260   4.207503   3.683310
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.494479   0.000000
     8  C    7.495579   1.522872   0.000000
     9  H    8.679125   1.084910   2.168123   0.000000
    10  H    9.468632   1.084888   2.175911   1.762934   0.000000
    11  H    8.284180   1.083288   2.138883   1.761886   1.740267
    12  C    8.045500   2.553127   1.519529   2.813342   2.864294
    13  N    6.108353   2.490861   1.470600   2.806468   3.433681
    14  H    7.603643   2.145137   1.086797   3.055181   2.468041
    15  O    9.350310   2.925637   2.433512   3.151321   2.754984
    16  H    9.790028   2.515498   2.452828   2.873472   2.034400
    17  O    7.489979   3.582544   2.386480   3.681779   4.033783
    18  Cu   5.203390   4.322118   2.963477   4.534392   5.119324
    19  Cl   5.211219   6.458592   5.039615   6.616518   7.148349
    20  O    5.795533   4.690600   3.215976   5.318450   5.217081
    21  O    5.251857   4.841868   3.950990   4.584391   5.785499
    22  H    5.745589   5.459314   4.561503   5.118841   6.332202
    23  H    6.220303   2.573515   2.046116   2.494179   3.620777
    24  H    5.766478   2.805006   2.039957   3.284002   3.735314
    25  H    4.524433   5.439010   4.611958   5.189826   6.442856
    26  H    5.960084   5.547365   4.047388   6.150110   6.010471
    27  H    5.513434   4.916010   3.564249   5.634899   5.457016
    28  N    2.075821   7.759109   6.745432   8.186972   8.626022
    29  C    2.121042   6.398816   5.447141   6.558643   7.392119
    30  O    3.038510   5.562516   4.473948   5.854352   6.492454
    31  O    2.716997   6.492336   5.675939   6.431930   7.539446
    32  H    2.538579   7.349606   6.601331   7.238559   8.410811
    33  H    2.357344   8.721725   7.725270   9.169106   9.572886
    34  H    2.942099   7.188861   6.271946   7.692706   8.019306
    35  H    2.407528   7.663728   6.502322   8.127613   8.482363
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471692   0.000000
    13  N    2.695843   2.415571   0.000000
    14  H    2.490871   2.086209   2.072557   0.000000
    15  O    3.955189   1.312155   3.630668   2.786879   0.000000
    16  H    3.502303   1.903442   3.844323   2.690622   0.955965
    17  O    4.422734   1.202572   2.648274   2.918079   2.174056
    18  Cu   4.701332   2.946771   2.038114   3.289982   4.221694
    19  Cl   6.931329   4.553480   4.296835   5.230401   5.607101
    20  O    4.955940   3.378162   2.882480   2.812489   4.407743
    21  O    5.214244   3.885774   2.841473   4.696107   5.072957
    22  H    5.951863   4.197053   3.631907   5.328536   5.269885
    23  H    2.770799   2.818863   1.010939   2.901409   3.962011
    24  H    2.615094   3.273453   1.008834   2.267911   4.415811
    25  H    5.653759   4.744341   3.326862   5.300311   5.965745
    26  H    5.875944   3.949637   3.765300   3.632036   4.872863
    27  H    4.979094   4.053821   3.136205   3.009277   5.074355
    28  N    7.433100   7.500614   5.531204   6.582461   8.751137
    29  C    6.231861   6.065517   4.024031   5.663248   7.376193
    30  O    5.460233   5.092054   3.140156   4.580450   6.389457
    31  O    6.400361   6.173784   4.215318   6.121366   7.469607
    32  H    7.211217   7.105223   5.137465   7.058304   8.393566
    33  H    8.353040   8.490992   6.533065   7.514910   9.730316
    34  H    6.767503   7.184853   5.140137   6.033112   8.398346
    35  H    7.459675   7.098372   5.367616   6.286060   8.324654
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985407   0.000000
    18  Cu   4.806973   2.298727   0.000000
    19  Cl   6.386799   3.511566   2.261764   0.000000
    20  O    4.832777   3.127295   2.078162   3.091520   0.000000
    21  O    5.667414   3.193086   2.081509   3.167564   4.152050
    22  H    5.965565   3.325304   2.617728   3.084160   4.666504
    23  H    4.174723   2.984272   2.497170   4.665006   3.797878
    24  H    4.489807   3.585398   2.594222   4.799165   3.009598
    25  H    6.511309   4.102190   2.615757   3.510266   4.582660
    26  H    5.386625   3.516157   2.579093   2.811587   0.956442
    27  H    5.366398   3.963286   2.685744   3.769661   0.955871
    28  N    9.061137   7.166408   4.933176   5.356321   4.818707
    29  C    7.773222   5.619083   3.380936   4.125255   4.277880
    30  O    6.775844   4.704073   2.458384   3.515508   3.101992
    31  O    7.909664   5.654956   3.618648   4.327976   5.032854
    32  H    8.832455   6.568378   4.555964   5.059172   5.945047
    33  H   10.030495   8.152492   5.920746   6.179610   5.700114
    34  H    8.610432   7.011180   4.890283   5.688042   4.590819
    35  H    8.699713   6.679944   4.479570   4.627269   4.183937
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955696   0.000000
    23  H    2.458831   3.259619   0.000000
    24  H    3.466535   4.348704   1.612544   0.000000
    25  H    0.959587   1.537204   2.902860   3.723443   0.000000
    26  H    4.615883   4.987961   4.632627   3.947902   5.040789
    27  H    4.657728   5.283444   4.076336   2.943009   4.943618
    28  N    5.679799   6.356361   5.919116   4.960299   5.185560
    29  C    3.447352   4.144248   4.101558   3.730076   2.826053
    30  O    3.173387   3.933594   3.463365   2.857467   2.876455
    31  O    2.881440   3.483719   3.986548   4.122806   2.020782
    32  H    3.658226   4.143911   4.844537   5.006425   2.726676
    33  H    6.644183   7.290005   6.920923   5.930336   6.107297
    34  H    5.776002   6.548211   5.583450   4.433474   5.361379
    35  H    5.468461   6.069169   5.860524   4.917484   5.091140
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534662   0.000000
    28  N    5.045789   4.245314   0.000000
    29  C    4.694624   4.099879   2.413678   0.000000
    30  O    3.588589   2.926146   2.614888   1.197053   0.000000
    31  O    5.471755   5.041210   3.639418   1.315052   2.181040
    32  H    6.341902   5.915037   3.892899   1.929377   3.005352
    33  H    5.850115   5.082367   1.014782   3.311850   3.623118
    34  H    4.956588   3.890670   1.015611   2.693039   2.631926
    35  H    4.261526   3.672582   1.015393   2.578432   2.471583
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957935   0.000000
    33  H    4.444928   4.537747   0.000000
    34  H    3.946716   4.313734   1.639749   0.000000
    35  H    3.829380   4.214881   1.640405   1.631491   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.83D-05
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.816729   -1.683118   -0.272880
      2          6           0        4.088093   -0.428569    0.181422
      3          1           0        5.795708   -1.722392    0.189129
      4          1           0        4.965397   -1.664711   -1.345377
      5          1           0        4.262736   -2.578583   -0.015824
      6          1           0        4.650367    0.458216   -0.092047
      7          6           0       -3.192132   -2.805096   -0.138759
      8          6           0       -2.564775   -1.517573    0.378782
      9          1           0       -3.325202   -2.775409   -1.215068
     10          1           0       -4.152577   -3.004367    0.324726
     11          1           0       -2.546731   -3.639242    0.108569
     12          6           0       -3.361238   -0.264888    0.054136
     13          7           0       -1.193955   -1.318117   -0.114910
     14          1           0       -2.516387   -1.549685    1.464027
     15          8           0       -4.664479   -0.300110    0.202696
     16          1           0       -4.988788   -1.156132    0.478232
     17          8           0       -2.830893    0.755669   -0.297113
     18         29           0       -0.550459    0.614462   -0.044477
     19         17           0        0.000086    2.806800    0.033819
     20          8           0       -0.744087    0.561127    2.023957
     21          8           0       -0.205779    0.467562   -2.091986
     22          1           0       -0.466706    1.244261   -2.583932
     23          1           0       -1.143101   -1.573684   -1.091689
     24          1           0       -0.570453   -1.946533    0.368913
     25          1           0        0.711976    0.295393   -2.313096
     26          1           0       -0.675975    1.439690    2.395803
     27          1           0       -0.171299   -0.002239    2.541860
     28          7           0        3.962879   -0.406303    1.665508
     29          6           0        2.688557   -0.294414   -0.381300
     30          8           0        1.723552   -0.243376    0.325168
     31          8           0        2.561393   -0.227149   -1.688460
     32          1           0        3.383472   -0.233951   -2.180171
     33          1           0        4.878390   -0.373194    2.101999
     34          1           0        3.482923   -1.229944    2.015828
     35          1           0        3.436601    0.400622    1.986329
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6006393      0.2192982      0.1951292
 Leave Link  202 at Fri Mar  5 02:51:59 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.4025297413 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2636
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     158
 GePol: Fraction of low-weight points (<1% of avg)   =       5.99%
 GePol: Cavity surface area                          =    349.297 Ang**2
 GePol: Cavity volume                                =    366.215 Ang**3
 Leave Link  301 at Fri Mar  5 02:52:00 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.82D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Mar  5 02:52:01 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Mar  5 02:52:01 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000013    0.000008   -0.000005 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Fri Mar  5 02:52:02 2021, MaxMem=   805306368 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20845488.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for    652.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.96D-15 for   2401   1147.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for    645.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.32D-09 for   1804   1793.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.66D-15 for    645.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.94D-15 for   1852    632.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for     19.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.71D-16 for   2218    659.
 E= -2901.20014992176    
 DIIS: error= 4.33D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20014992176     IErMin= 1 ErrMin= 4.33D-05
 ErrMax= 4.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-06 BMatP= 5.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=3.02D-03              OVMax= 3.17D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.31D-05    CP:  1.00D+00
 E= -2901.20015174141     Delta-E=       -0.000001819649 Rises=F Damp=F
 DIIS: error= 9.10D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20015174141     IErMin= 2 ErrMin= 9.10D-06
 ErrMax= 9.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 5.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D+00 0.113D+01
 Coeff:     -0.128D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=8.86D-05 DE=-1.82D-06 OVMax= 7.79D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  1.00D+00  1.06D+00
 E= -2901.20015179917     Delta-E=       -0.000000057759 Rises=F Damp=F
 DIIS: error= 2.76D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20015179917     IErMin= 3 ErrMin= 2.76D-06
 ErrMax= 2.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-08 BMatP= 1.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.629D-01 0.470D+00 0.593D+00
 Coeff:     -0.629D-01 0.470D+00 0.593D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.58D-07 MaxDP=1.09D-04 DE=-5.78D-08 OVMax= 1.85D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.25D-07    CP:  1.00D+00  1.07D+00  8.47D-01
 E= -2901.20015180571     Delta-E=       -0.000000006547 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20015180571     IErMin= 4 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-09 BMatP= 4.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-02-0.206D-01 0.271D+00 0.752D+00
 Coeff:     -0.226D-02-0.206D-01 0.271D+00 0.752D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.42D-07 MaxDP=3.19D-05 DE=-6.55D-09 OVMax= 1.54D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.14D-08    CP:  1.00D+00  1.07D+00  9.10D-01  9.42D-01
 E= -2901.20015180714     Delta-E=       -0.000000001430 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20015180714     IErMin= 5 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 7.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.357D-02-0.476D-01 0.100D+00 0.401D+00 0.543D+00
 Coeff:      0.357D-02-0.476D-01 0.100D+00 0.401D+00 0.543D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.84D-08 MaxDP=3.55D-06 DE=-1.43D-09 OVMax= 8.94D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.23D-08    CP:  1.00D+00  1.07D+00  9.28D-01  9.47D-01  9.45D-01
 E= -2901.20015180750     Delta-E=       -0.000000000361 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20015180750     IErMin= 6 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 1.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-02-0.144D-01-0.106D-01 0.985D-02 0.185D+00 0.829D+00
 Coeff:      0.172D-02-0.144D-01-0.106D-01 0.985D-02 0.185D+00 0.829D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.29D-08 MaxDP=3.34D-06 DE=-3.61D-10 OVMax= 1.32D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.37D-08    CP:  1.00D+00  1.07D+00  9.30D-01  9.89D-01  9.82D-01
                    CP:  1.51D+00
 E= -2901.20015180784     Delta-E=       -0.000000000337 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20015180784     IErMin= 7 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 3.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-02 0.184D-01-0.494D-01-0.182D+00-0.214D+00 0.174D+00
 Coeff-Com:  0.125D+01
 Coeff:     -0.118D-02 0.184D-01-0.494D-01-0.182D+00-0.214D+00 0.174D+00
 Coeff:      0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.36D-08 MaxDP=5.17D-06 DE=-3.37D-10 OVMax= 2.17D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.99D-08    CP:  1.00D+00  1.07D+00  9.33D-01  1.01D+00  1.13D+00
                    CP:  2.29D+00  2.04D+00
 E= -2901.20015180843     Delta-E=       -0.000000000587 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20015180843     IErMin= 8 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 2.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.329D-02 0.347D-01-0.216D-01-0.145D+00-0.419D+00-0.102D+01
 Coeff-Com:  0.928D+00 0.165D+01
 Coeff:     -0.329D-02 0.347D-01-0.216D-01-0.145D+00-0.419D+00-0.102D+01
 Coeff:      0.928D+00 0.165D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.99D-08 MaxDP=1.11D-05 DE=-5.87D-10 OVMax= 4.66D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.82D-08    CP:  1.00D+00  1.07D+00  9.35D-01  1.06D+00  1.37D+00
                    CP:  3.00D+00  3.00D+00  2.74D+00
 E= -2901.20015180915     Delta-E=       -0.000000000719 Rises=F Damp=F
 DIIS: error= 5.61D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20015180915     IErMin= 9 ErrMin= 5.61D-07
 ErrMax= 5.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-11 BMatP= 1.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.515D-03 0.189D-02 0.197D-01 0.541D-01-0.248D-01-0.480D+00
 Coeff-Com: -0.411D+00 0.567D+00 0.127D+01
 Coeff:     -0.515D-03 0.189D-02 0.197D-01 0.541D-01-0.248D-01-0.480D+00
 Coeff:     -0.411D+00 0.567D+00 0.127D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.05D-08 MaxDP=8.71D-06 DE=-7.19D-10 OVMax= 3.61D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.37D-08    CP:  1.00D+00  1.07D+00  9.38D-01  1.09D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.18D+00
 E= -2901.20015180942     Delta-E=       -0.000000000277 Rises=F Damp=F
 DIIS: error= 1.74D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20015180942     IErMin=10 ErrMin= 1.74D-07
 ErrMax= 1.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 4.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.738D-03-0.933D-02 0.132D-01 0.622D-01 0.112D+00 0.993D-01
 Coeff-Com: -0.413D+00-0.280D+00 0.539D+00 0.876D+00
 Coeff:      0.738D-03-0.933D-02 0.132D-01 0.622D-01 0.112D+00 0.993D-01
 Coeff:     -0.413D+00-0.280D+00 0.539D+00 0.876D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.41D-08 MaxDP=2.86D-06 DE=-2.77D-10 OVMax= 1.16D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.89D-09    CP:  1.00D+00  1.07D+00  9.39D-01  1.11D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.58D+00  1.30D+00
 E= -2901.20015180939     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 6.14D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2901.20015180942     IErMin=11 ErrMin= 6.14D-08
 ErrMax= 6.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-13 BMatP= 1.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-03-0.193D-02 0.397D-03 0.604D-02 0.216D-01 0.684D-01
 Coeff-Com: -0.257D-01-0.117D+00-0.331D-01 0.155D+00 0.926D+00
 Coeff:      0.187D-03-0.193D-02 0.397D-03 0.604D-02 0.216D-01 0.684D-01
 Coeff:     -0.257D-01-0.117D+00-0.331D-01 0.155D+00 0.926D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.76D-09 MaxDP=3.53D-07 DE= 3.64D-11 OVMax= 1.13D-06

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20015181     A.U. after   11 cycles
            NFock= 11  Conv=0.38D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918574763D+03 PE=-1.071973667470D+04 EE= 2.989215418389D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Fri Mar  5 03:04:38 2021, MaxMem=   805306368 cpu:      3023.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 Leave Link  701 at Fri Mar  5 03:04:46 2021, MaxMem=   805306368 cpu:        33.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Mar  5 03:04:46 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Mar  5 03:07:03 2021, MaxMem=   805306368 cpu:       546.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.10327717D+00-6.11437542D+00 2.45700798D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000007566   -0.000012373   -0.000016679
      2        6          -0.000011800   -0.000026750    0.000009463
      3        1           0.000000593   -0.000015503   -0.000017839
      4        1          -0.000007831   -0.000022832   -0.000001613
      5        1          -0.000008874   -0.000017146   -0.000017220
      6        1           0.000005752   -0.000010572    0.000001343
      7        6          -0.000001848    0.000009269   -0.000015235
      8        6          -0.000006993   -0.000005380    0.000007601
      9        1          -0.000003918   -0.000000001   -0.000012206
     10        1          -0.000006019    0.000010456   -0.000016072
     11        1          -0.000009200    0.000004434   -0.000020619
     12        6           0.000021301    0.000027803   -0.000003882
     13        7          -0.000002053    0.000010265   -0.000002489
     14        1          -0.000001192    0.000019178   -0.000009314
     15        8          -0.000010428    0.000025108    0.000005213
     16        1          -0.000000994    0.000020970    0.000001373
     17        8          -0.000018295   -0.000001610    0.000018490
     18       29          -0.000005901    0.000011486    0.000010322
     19       17           0.000008957    0.000004850    0.000021800
     20        8           0.000023319    0.000011182    0.000015227
     21        8           0.000013043   -0.000036980   -0.000003066
     22        1           0.000004710   -0.000008919    0.000016685
     23        1          -0.000000429   -0.000009216   -0.000005489
     24        1          -0.000000099    0.000006020   -0.000011248
     25        1           0.000000461   -0.000006280    0.000026734
     26        1           0.000003243    0.000029248    0.000022004
     27        1          -0.000010405    0.000018105   -0.000010675
     28        7           0.000009902   -0.000006180   -0.000011420
     29        6           0.000010442    0.000001525    0.000001128
     30        8          -0.000001158   -0.000008307    0.000009582
     31        8           0.000004348   -0.000010238   -0.000006449
     32        1           0.000002763   -0.000036465    0.000005384
     33        1          -0.000011992    0.000004374    0.000004471
     34        1           0.000006977    0.000013849   -0.000006292
     35        1          -0.000003948    0.000006631    0.000010990
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000036980 RMS     0.000013085
 Leave Link  716 at Fri Mar  5 03:07:03 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000026687 RMS     0.000006087
 Search for a local minimum.
 Step number  43 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .60868D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     26   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
                                                     43
 DE= -9.53D-08 DEPred=-9.78D-08 R= 9.74D-01
 Trust test= 9.74D-01 RLast= 6.45D-03 DXMaxT set to 8.41D-02
 ITU=  0  0  0  1  1  1  1  1 -1  1 -1  1 -1  0  0 -1 -1  0 -1  0
 ITU= -1  0  0 -1  0  0  0  0  0  0  0  0  1  0  0  1 -1  1  1  0
 ITU= -1 -1  0
     Eigenvalues ---    0.00123   0.00202   0.00280   0.00330   0.00463
     Eigenvalues ---    0.00492   0.00730   0.00789   0.01034   0.01271
     Eigenvalues ---    0.01546   0.01585   0.02016   0.02143   0.02374
     Eigenvalues ---    0.02791   0.02895   0.03087   0.03442   0.04072
     Eigenvalues ---    0.04316   0.04612   0.04869   0.05130   0.05257
     Eigenvalues ---    0.05450   0.05560   0.05605   0.05661   0.05784
     Eigenvalues ---    0.05935   0.06116   0.06693   0.06751   0.08170
     Eigenvalues ---    0.08575   0.09077   0.10016   0.10569   0.11547
     Eigenvalues ---    0.11727   0.12456   0.12967   0.13244   0.13925
     Eigenvalues ---    0.14699   0.14922   0.15467   0.15913   0.15986
     Eigenvalues ---    0.16037   0.16081   0.16106   0.16154   0.16671
     Eigenvalues ---    0.16834   0.17039   0.17524   0.18139   0.18601
     Eigenvalues ---    0.19253   0.20173   0.20718   0.24215   0.25068
     Eigenvalues ---    0.25334   0.27765   0.28813   0.30720   0.31184
     Eigenvalues ---    0.32979   0.34968   0.35268   0.35302   0.35409
     Eigenvalues ---    0.35447   0.35586   0.35653   0.35670   0.35866
     Eigenvalues ---    0.36918   0.41892   0.45152   0.45802   0.46004
     Eigenvalues ---    0.46649   0.48492   0.54769   0.56223   0.56420
     Eigenvalues ---    0.56536   0.56746   0.58771   0.64382   0.67747
     Eigenvalues ---    0.80806   1.02277   1.05848   1.43052
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    43   42   41   40   39
 RFO step:  Lambda=-1.35354772D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.77D-06 SmlDif=  1.00D-05
 RMS Error=  0.2036029772D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.53020   -0.62769    0.01059    0.07848    0.00842
 Iteration  1 RMS(Cart)=  0.00060867 RMS(Int)=  0.00000032
 Iteration  2 RMS(Cart)=  0.00000034 RMS(Int)=  0.00000003
 ITry= 1 IFail=0 DXMaxC= 3.52D-03 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87288   0.00001   0.00002   0.00004   0.00006   2.87294
    R2        2.04702  -0.00001   0.00000  -0.00001  -0.00001   2.04700
    R3        2.04640  -0.00001  -0.00001  -0.00001  -0.00002   2.04638
    R4        2.04828   0.00000   0.00000  -0.00001  -0.00001   2.04827
    R5        2.05044   0.00000  -0.00002  -0.00001  -0.00003   2.05041
    R6        2.81480   0.00001  -0.00002   0.00001  -0.00001   2.81479
    R7        2.86177   0.00000  -0.00002   0.00001  -0.00001   2.86176
    R8        2.87781   0.00000   0.00001   0.00001   0.00002   2.87783
    R9        2.05018   0.00000   0.00000   0.00000   0.00000   2.05018
   R10        2.05014   0.00000   0.00000   0.00000   0.00000   2.05014
   R11        2.04712   0.00000   0.00000   0.00000   0.00000   2.04712
   R12        2.87149  -0.00002   0.00001  -0.00002  -0.00001   2.87148
   R13        2.77903   0.00000  -0.00001   0.00001   0.00000   2.77903
   R14        2.05375   0.00000   0.00000   0.00000  -0.00001   2.05374
   R15        2.47961  -0.00001  -0.00004  -0.00001  -0.00005   2.47956
   R16        2.27253   0.00002   0.00003   0.00000   0.00003   2.27256
   R17        3.85148   0.00001  -0.00001   0.00004   0.00003   3.85150
   R18        1.91040   0.00000   0.00000   0.00000   0.00000   1.91040
   R19        1.90642   0.00000  -0.00001   0.00000   0.00000   1.90642
   R20        1.80651   0.00000   0.00001   0.00000   0.00000   1.80652
   R21        4.27411   0.00000   0.00006   0.00001   0.00007   4.27419
   R22        3.92716   0.00000   0.00005   0.00000   0.00005   3.92721
   R23        3.93348   0.00000   0.00002  -0.00006  -0.00004   3.93344
   R24        1.80741   0.00000   0.00000   0.00000   0.00000   1.80741
   R25        1.80634   0.00000   0.00001  -0.00001   0.00001   1.80634
   R26        1.80600  -0.00001  -0.00001   0.00000  -0.00001   1.80599
   R27        1.81336   0.00000   0.00002   0.00000   0.00002   1.81337
   R28        3.81873   0.00000  -0.00045  -0.00035  -0.00081   3.81792
   R29        1.91766   0.00001   0.00000   0.00002   0.00002   1.91768
   R30        1.91923   0.00001  -0.00001   0.00002   0.00001   1.91924
   R31        1.91881   0.00000   0.00000   0.00001   0.00000   1.91882
   R32        2.26210   0.00000   0.00001  -0.00001   0.00000   2.26211
   R33        2.48509   0.00001   0.00001   0.00002   0.00002   2.48511
   R34        1.81024   0.00000   0.00000   0.00000   0.00000   1.81024
    A1        1.91306   0.00000   0.00002   0.00002   0.00005   1.91311
    A2        1.92595   0.00001  -0.00003   0.00002  -0.00001   1.92594
    A3        1.94541   0.00000  -0.00004   0.00005   0.00001   1.94542
    A4        1.87439  -0.00001   0.00000  -0.00007  -0.00007   1.87432
    A5        1.90796   0.00000   0.00001  -0.00002  -0.00001   1.90795
    A6        1.89556   0.00000   0.00005  -0.00001   0.00004   1.89560
    A7        1.92917   0.00000   0.00003  -0.00001   0.00002   1.92919
    A8        1.92876   0.00000  -0.00004   0.00005   0.00001   1.92877
    A9        1.98777  -0.00001  -0.00024  -0.00002  -0.00026   1.98751
   A10        1.85715   0.00000   0.00007   0.00000   0.00007   1.85722
   A11        1.88899   0.00000   0.00013   0.00000   0.00013   1.88912
   A12        1.86629   0.00000   0.00008  -0.00002   0.00006   1.86636
   A13        1.94394   0.00000   0.00001   0.00001   0.00002   1.94396
   A14        1.95498   0.00000   0.00000  -0.00001  -0.00001   1.95498
   A15        1.90497   0.00000   0.00000   0.00000   0.00000   1.90497
   A16        1.89681   0.00000  -0.00001   0.00000  -0.00001   1.89681
   A17        1.89721   0.00000  -0.00001   0.00000   0.00000   1.89721
   A18        1.86342   0.00000   0.00001   0.00000   0.00000   1.86342
   A19        1.99155   0.00000  -0.00003   0.00001  -0.00002   1.99153
   A20        1.96555   0.00001   0.00000   0.00002   0.00002   1.96557
   A21        1.90998   0.00000  -0.00002   0.00000  -0.00002   1.90996
   A22        1.88079  -0.00001   0.00002  -0.00001   0.00001   1.88080
   A23        1.83490   0.00000   0.00003  -0.00003   0.00000   1.83489
   A24        1.87311   0.00000  -0.00001   0.00002   0.00001   1.87313
   A25        2.06493  -0.00001   0.00002   0.00000   0.00002   2.06495
   A26        2.13042  -0.00001   0.00001  -0.00003  -0.00002   2.13040
   A27        2.08732   0.00002  -0.00003   0.00003   0.00000   2.08732
   A28        1.99469  -0.00001  -0.00004  -0.00004  -0.00009   1.99461
   A29        1.91449   0.00001  -0.00002   0.00002   0.00000   1.91449
   A30        1.90776   0.00000   0.00005  -0.00001   0.00004   1.90780
   A31        1.83094   0.00000  -0.00002   0.00004   0.00002   1.83096
   A32        1.95946   0.00001   0.00001   0.00001   0.00001   1.95947
   A33        1.84920   0.00000   0.00003  -0.00001   0.00002   1.84921
   A34        1.97535   0.00000   0.00001  -0.00001   0.00000   1.97535
   A35        1.55144  -0.00001   0.00002  -0.00001   0.00001   1.55145
   A36        1.52215   0.00001   0.00001   0.00009   0.00009   1.52224
   A37        1.58390   0.00001   0.00000   0.00000   0.00001   1.58391
   A38        1.63299  -0.00001  -0.00006  -0.00008  -0.00014   1.63285
   A39        1.93558   0.00002   0.00016   0.00000   0.00016   1.93574
   A40        2.09274  -0.00003  -0.00001  -0.00013  -0.00014   2.09260
   A41        1.86300   0.00000  -0.00002  -0.00001  -0.00004   1.86296
   A42        1.98644   0.00001   0.00005  -0.00007  -0.00001   1.98642
   A43        1.97980   0.00000   0.00005  -0.00008  -0.00003   1.97976
   A44        1.86327   0.00000   0.00003   0.00000   0.00002   1.86330
   A45        2.58768   0.00002  -0.00004   0.00004   0.00000   2.58768
   A46        1.93180   0.00000  -0.00005  -0.00002  -0.00007   1.93173
   A47        1.95118   0.00000  -0.00003   0.00002  -0.00001   1.95117
   A48        1.95008   0.00001   0.00003   0.00005   0.00008   1.95015
   A49        1.88015   0.00000   0.00003   0.00000   0.00003   1.88017
   A50        1.88154   0.00000  -0.00001  -0.00004  -0.00005   1.88149
   A51        1.86561   0.00000   0.00004  -0.00001   0.00003   1.86563
   A52        2.12880   0.00000   0.00002   0.00003   0.00005   2.12885
   A53        2.05246  -0.00001  -0.00002  -0.00004  -0.00006   2.05240
   A54        2.10191   0.00001   0.00000   0.00001   0.00001   2.10192
   A55        1.99213   0.00001   0.00022   0.00013   0.00035   1.99248
   A56        2.25051   0.00000  -0.00017  -0.00020  -0.00037   2.25014
   A57        2.01183   0.00000  -0.00004   0.00004   0.00000   2.01183
   A58        3.15513   0.00000  -0.00005   0.00001  -0.00004   3.15509
   A59        3.21689   0.00000  -0.00006  -0.00007  -0.00013   3.21676
   A60        3.06736   0.00000   0.00013  -0.00006   0.00007   3.06743
   A61        3.04672   0.00001   0.00018   0.00000   0.00018   3.04691
    D1        1.03689   0.00000   0.00031   0.00005   0.00036   1.03725
    D2       -1.01431   0.00000   0.00023   0.00003   0.00026  -1.01406
    D3       -3.11537   0.00000   0.00033   0.00002   0.00035  -3.11502
    D4       -1.02390   0.00000   0.00032   0.00010   0.00042  -1.02347
    D5       -3.07510   0.00000   0.00024   0.00008   0.00032  -3.07478
    D6        1.10702   0.00000   0.00033   0.00008   0.00041   1.10744
    D7       -3.13163   0.00000   0.00031   0.00007   0.00038  -3.13126
    D8        1.10034   0.00000   0.00023   0.00005   0.00028   1.10062
    D9       -1.00072   0.00000   0.00032   0.00005   0.00037  -1.00035
   D10        1.09586   0.00000  -0.00081  -0.00044  -0.00125   1.09461
   D11       -1.00019   0.00000  -0.00079  -0.00043  -0.00123  -1.00142
   D12       -3.09025   0.00000  -0.00084  -0.00047  -0.00130  -3.09155
   D13       -0.99915   0.00000  -0.00087  -0.00045  -0.00132  -1.00047
   D14       -3.09520   0.00000  -0.00085  -0.00045  -0.00130  -3.09650
   D15        1.09792   0.00000  -0.00089  -0.00048  -0.00138   1.09655
   D16       -3.01504  -0.00001  -0.00108  -0.00044  -0.00152  -3.01656
   D17        1.17210  -0.00001  -0.00107  -0.00044  -0.00150   1.17059
   D18       -0.91796  -0.00001  -0.00111  -0.00047  -0.00158  -0.91955
   D19        2.08795   0.00000  -0.00026   0.00005  -0.00021   2.08774
   D20       -1.06004   0.00000  -0.00023   0.00014  -0.00009  -1.06014
   D21       -2.04231   0.00000  -0.00029   0.00002  -0.00027  -2.04259
   D22        1.09287   0.00000  -0.00027   0.00012  -0.00015   1.09272
   D23       -0.04783   0.00000  -0.00011   0.00001  -0.00010  -0.04793
   D24        3.08736   0.00000  -0.00008   0.00010   0.00002   3.08738
   D25        1.01605   0.00000   0.00000   0.00005   0.00005   1.01610
   D26       -1.13529   0.00000  -0.00001   0.00005   0.00003  -1.13526
   D27        3.06613   0.00000   0.00001   0.00001   0.00002   3.06614
   D28       -1.11247   0.00000   0.00000   0.00005   0.00005  -1.11242
   D29        3.01938   0.00000  -0.00001   0.00004   0.00003   3.01941
   D30        0.93761   0.00000   0.00001   0.00001   0.00002   0.93763
   D31        3.11094   0.00000   0.00000   0.00006   0.00005   3.11099
   D32        0.95960   0.00000  -0.00001   0.00005   0.00004   0.95964
   D33       -1.12217   0.00000   0.00000   0.00002   0.00002  -1.12215
   D34        0.75162   0.00000  -0.00003  -0.00004  -0.00007   0.75155
   D35       -2.42458  -0.00001  -0.00010  -0.00002  -0.00012  -2.42470
   D36        2.94823   0.00000  -0.00003  -0.00002  -0.00005   2.94818
   D37       -0.22797   0.00000  -0.00010   0.00000  -0.00010  -0.22807
   D38       -1.34118   0.00000  -0.00001  -0.00002  -0.00003  -1.34120
   D39        1.76581   0.00000  -0.00008   0.00001  -0.00008   1.76573
   D40        2.77441   0.00000  -0.00001   0.00012   0.00011   2.77452
   D41        0.72423   0.00000   0.00006   0.00009   0.00014   0.72437
   D42       -1.29622   0.00000   0.00001   0.00009   0.00010  -1.29613
   D43        0.56250   0.00000   0.00001   0.00011   0.00012   0.56262
   D44       -1.48767   0.00000   0.00007   0.00007   0.00014  -1.48752
   D45        2.77506   0.00000   0.00002   0.00008   0.00010   2.77516
   D46       -1.40570   0.00000  -0.00004   0.00015   0.00011  -1.40559
   D47        2.82731   0.00000   0.00003   0.00011   0.00014   2.82745
   D48        0.80686   0.00000  -0.00002   0.00011   0.00009   0.80695
   D49       -0.04056   0.00000  -0.00005   0.00004  -0.00001  -0.04057
   D50        3.13476   0.00000   0.00003   0.00001   0.00004   3.13480
   D51        1.09614  -0.00001  -0.00019  -0.00017  -0.00036   1.09578
   D52       -2.14566   0.00000   0.00000  -0.00016  -0.00016  -2.14582
   D53       -3.08957  -0.00001  -0.00025  -0.00014  -0.00039  -3.08996
   D54       -0.04818   0.00000  -0.00006  -0.00013  -0.00019  -0.04837
   D55       -1.08939   0.00000  -0.00023  -0.00012  -0.00035  -1.08974
   D56        1.95199   0.00000  -0.00004  -0.00011  -0.00015   1.95184
   D57       -2.93330   0.00000   0.00000   0.00020   0.00020  -2.93310
   D58        1.16605   0.00000  -0.00011   0.00033   0.00022   1.16628
   D59        0.13320   0.00000   0.00014   0.00013   0.00027   0.13347
   D60       -2.05063   0.00000   0.00003   0.00026   0.00030  -2.05034
   D61       -0.52130   0.00000  -0.00004   0.00043   0.00038  -0.52091
   D62        1.62308   0.00000   0.00010   0.00027   0.00037   1.62345
   D63       -2.69398   0.00000  -0.00019   0.00057   0.00037  -2.69361
   D64       -0.54961   0.00000  -0.00005   0.00041   0.00036  -0.54925
   D65        2.42041   0.00000  -0.00004   0.00022   0.00017   2.42058
   D66       -1.72771   0.00000   0.00008   0.00009   0.00017  -1.72754
   D67       -0.64695   0.00000  -0.00017   0.00028   0.00011  -0.64684
   D68        1.48811   0.00000  -0.00006   0.00016   0.00010   1.48822
   D69        0.20542   0.00000  -0.00026   0.00018  -0.00008   0.20533
   D70        2.40741   0.00000  -0.00014   0.00003  -0.00011   2.40730
   D71       -0.14177   0.00000   0.00036  -0.00033   0.00004  -0.14173
   D72       -3.01298   0.00000   0.00032  -0.00019   0.00013  -3.01285
   D73       -2.95114  -0.00001  -0.00002  -0.00009  -0.00012  -2.95126
   D74       -0.04134  -0.00001  -0.00001  -0.00025  -0.00026  -0.04160
   D75        0.18415  -0.00001   0.00000   0.00000   0.00000   0.18415
   D76        3.09395  -0.00001   0.00001  -0.00016  -0.00014   3.09381
         Item               Value     Threshold  Converged?
 Maximum Force            0.000027     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.003522     0.001800     NO 
 RMS     Displacement     0.000609     0.001200     YES
 Predicted change in Energy=-3.472042D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Mar  5 03:07:03 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.867542    1.506204   -0.468832
      2          6           0       -4.106902    0.360406    0.179137
      3          1           0       -5.851475    1.587512   -0.023133
      4          1           0       -5.005763    1.316251   -1.525942
      5          1           0       -4.342242    2.447109   -0.352253
      6          1           0       -4.640375   -0.574799    0.044634
      7          6           0        3.102338    2.880101   -0.475137
      8          6           0        2.508673    1.670090    0.233806
      9          1           0        3.246087    2.687504   -1.533094
     10          1           0        4.052175    3.178394   -0.044076
     11          1           0        2.430278    3.722362   -0.363583
     12          6           0        3.344875    0.407229    0.111769
     13          7           0        1.148956    1.354268   -0.228894
     14          1           0        2.449411    1.869111    1.300575
     15          8           0        4.645062    0.505132    0.258773
     16          1           0        4.941318    1.403149    0.399026
     17          8           0        2.848240   -0.671365   -0.078511
     18         29           0        0.562487   -0.562663    0.139070
     19         17           0        0.076396   -2.731986    0.555610
     20          8           0        0.736143   -0.182288    2.174758
     21          8           0        0.232054   -0.747046   -1.907734
     22          1           0        0.520214   -1.582542   -2.271402
     23          1           0        1.099550    1.452985   -1.233788
     24          1           0        0.502670    2.030874    0.148279
     25          1           0       -0.688375   -0.639545   -2.156886
     26          1           0        0.691035   -0.993920    2.678738
     27          1           0        0.142151    0.436826    2.596147
     28          7           0       -3.995085    0.573452    1.649099
     29          6           0       -2.698817    0.183065   -0.349241
     30          8           0       -1.739345    0.272315    0.360963
     31          8           0       -2.557561   -0.083074   -1.629323
     32          1           0       -3.374873   -0.178283   -2.119810
     33          1           0       -4.913418    0.582193    2.080830
     34          1           0       -3.541662    1.455255    1.868887
     35          1           0       -3.449561   -0.157936    2.094633
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520293   0.000000
     3  H    1.083227   2.142483   0.000000
     4  H    1.082899   2.151485   1.745636   0.000000
     5  H    1.083897   2.166123   1.767770   1.759729   0.000000
     6  H    2.155418   1.085032   2.479303   2.485214   3.062406
     7  C    8.087436   7.664859   9.057916   8.324128   7.458173
     8  C    7.411417   6.744189   8.364502   7.725843   6.919700
     9  H    8.267956   7.900225   9.287389   8.365011   7.683417
    10  H    9.085043   8.634895  10.030634   9.365348   8.431844
    11  H    7.627622   7.371026   8.559260   7.901592   6.891548
    12  C    8.305940   7.452228   9.272762   8.558129   7.966692
    13  N    6.023197   5.364540   7.007337   6.290019   5.600247
    14  H    7.536598   6.820487   8.410481   7.992150   7.013734
    15  O    9.592767   8.753522  10.555960   9.847920   9.215001
    16  H    9.847717   9.110760  10.802619  10.132002   9.372233
    17  O    8.026672   7.035974   8.988361   8.229887   7.842375
    18  Cu   5.842514   4.759922   6.766717   6.108026   5.775507
    19  Cl   6.591985   5.215803   7.357490   6.822714   6.868158
    20  O    6.421905   5.266128   7.166563   6.993589   6.252160
    21  O    5.757903   4.940447   6.783155   5.642489   5.791918
    22  H    6.466647   5.584836   7.463402   6.284515   6.600355
    23  H    6.016159   5.504291   7.056948   6.113828   5.601650
    24  H    5.430956   4.903016   6.371900   5.801425   4.888451
    25  H    4.991913   4.259487   6.014173   4.781533   5.112227
    26  H    6.859709   5.576953   7.534476   7.447801   6.808926
    27  H    5.969480   4.888990   6.641405   6.653272   5.730976
    28  N    2.473224   1.489523   2.696453   3.413811   2.763425
    29  C    2.543299   1.514377   3.466709   2.826789   2.797633
    30  O    3.463619   2.376162   4.334383   3.914038   3.466046
    31  O    3.034561   2.422326   4.027477   2.821789   3.349301
    32  H    2.791288   2.472087   3.694272   2.290439   3.309493
    33  H    2.712319   2.077521   2.513419   3.681871   3.118340
    34  H    2.688026   2.091278   2.988723   3.699699   2.560891
    35  H    3.369182   2.090431   3.647014   4.207560   3.683801
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.494475   0.000000
     8  C    7.495612   1.522880   0.000000
     9  H    8.679178   1.084911   2.168143   0.000000
    10  H    9.468620   1.084889   2.175914   1.762932   0.000000
    11  H    8.284104   1.083288   2.138888   1.761883   1.740269
    12  C    8.045688   2.553111   1.519521   2.813359   2.864248
    13  N    6.108393   2.490884   1.470600   2.806495   3.433697
    14  H    7.603627   2.145127   1.086793   3.055183   2.468028
    15  O    9.350478   2.925593   2.433497   3.151296   2.754916
    16  H    9.790134   2.515431   2.452819   2.873406   2.034308
    17  O    7.490250   3.582567   2.386474   3.681860   4.033769
    18  Cu   5.203733   4.322119   2.963410   4.534471   5.119275
    19  Cl   5.211764   6.458659   5.039623   6.616683   7.148359
    20  O    5.796416   4.690314   3.215658   5.318241   5.216653
    21  O    5.251854   4.842216   3.951168   4.584853   5.785813
    22  H    5.745541   5.459772   4.561759   5.119450   6.332633
    23  H    6.220370   2.573591   2.046117   2.494242   3.620836
    24  H    5.766384   2.805015   2.039982   3.283978   3.735343
    25  H    4.524288   5.439273   4.612042   5.190217   6.443093
    26  H    5.961384   5.547012   4.047030   6.149854   6.009924
    27  H    5.514178   4.915800   3.563990   5.634768   5.456672
    28  N    2.075858   7.759279   6.745704   8.187193   8.626178
    29  C    2.121119   6.398691   5.446938   6.558628   7.391956
    30  O    3.038691   5.562508   4.473879   5.854495   6.492385
    31  O    2.716991   6.492072   5.675522   6.431772   7.539151
    32  H    2.538413   7.349348   6.600916   7.238375   8.410529
    33  H    2.357812   8.721564   7.725441   9.168985   9.572739
    34  H    2.942140   7.188002   6.271060   7.691908   8.018416
    35  H    2.407137   7.665557   6.504222   8.129491   8.484174
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471679   0.000000
    13  N    2.695886   2.415573   0.000000
    14  H    2.490849   2.086197   2.072564   0.000000
    15  O    3.955143   1.312128   3.630648   2.786875   0.000000
    16  H    3.502234   1.903419   3.844305   2.690635   0.955967
    17  O    4.422759   1.202588   2.648277   2.918041   2.174046
    18  Cu   4.701356   2.946713   2.038128   3.289848   4.221603
    19  Cl   6.931399   4.553528   4.296894   5.230322   5.607116
    20  O    4.955760   3.377711   2.882526   2.812067   4.407174
    21  O    5.214614   3.885923   2.841607   4.696190   5.073100
    22  H    5.952321   4.197309   3.632080   5.328671   5.270156
    23  H    2.770951   2.818797   1.010940   2.901428   3.961921
    24  H    2.615112   3.273482   1.008832   2.267984   4.415825
    25  H    5.654040   4.744432   3.326894   5.300292   5.965840
    26  H    5.875713   3.949103   3.765368   3.631551   4.872136
    27  H    4.978984   4.053450   3.136274   3.008886   5.073873
    28  N    7.433156   7.501068   5.531517   6.582683   8.751560
    29  C    6.231729   6.065393   4.023873   5.662940   7.376039
    30  O    5.460179   5.092111   3.140196   4.580208   6.389467
    31  O    6.400155   6.173374   4.214905   6.120874   7.469181
    32  H    7.211043   7.104772   5.137052   7.057842   8.393096
    33  H    8.352586   8.491597   6.533245   7.515065   9.730897
    34  H    6.766666   7.184025   5.139336   6.032181   8.397478
    35  H    7.461371   7.100388   5.369534   6.287870   8.326641
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985402   0.000000
    18  Cu   4.806886   2.298657   0.000000
    19  Cl   6.386809   3.511608   2.261803   0.000000
    20  O    4.832218   3.126879   2.078188   3.091580   0.000000
    21  O    5.667597   3.193151   2.081487   3.167377   4.152083
    22  H    5.965878   3.325465   2.617693   3.083860   4.666441
    23  H    4.174656   2.984200   2.497201   4.665059   3.797942
    24  H    4.489823   3.585420   2.594243   4.799216   3.009853
    25  H    6.511431   4.102231   2.615718   3.510103   4.582737
    26  H    5.385901   3.515679   2.579229   2.811820   0.956440
    27  H    5.365923   3.962929   2.685682   3.769547   0.955875
    28  N    9.061477   7.166959   4.933802   5.357107   4.819956
    29  C    7.773041   5.619002   3.380926   4.125298   4.278201
    30  O    6.775802   4.704212   2.458629   3.515769   3.102347
    31  O    7.909251   5.654537   3.618276   4.327632   5.032828
    32  H    8.832015   6.567889   4.555556   5.058708   5.945064
    33  H   10.030865   8.153373   5.921711   6.181289   5.701824
    34  H    8.609539   7.010401   4.889611   5.687533   4.590722
    35  H    8.701662   6.681950   4.481580   4.628898   4.186542
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955690   0.000000
    23  H    2.459042   3.259861   0.000000
    24  H    3.466592   4.348786   1.612554   0.000000
    25  H    0.959595   1.537220   2.903010   3.723374   0.000000
    26  H    4.615987   4.987940   4.632720   3.948175   5.040994
    27  H    4.657744   5.283353   4.076469   2.943301   4.943650
    28  N    5.680094   6.356615   5.919452   4.960477   5.185673
    29  C    3.447319   4.144180   4.101549   3.729804   2.825976
    30  O    3.173719   3.933884   3.463601   2.857341   2.876732
    31  O    2.881027   3.483298   3.986274   4.122337   2.020355
    32  H    3.657647   4.143262   4.844226   5.005991   2.726061
    33  H    6.644651   7.290566   6.921037   5.930214   6.107525
    34  H    5.775285   6.547445   5.582781   4.432657   5.360623
    35  H    5.469942   6.070492   5.862411   4.919280   5.092299
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534643   0.000000
    28  N    5.047428   4.246444   0.000000
    29  C    4.695215   4.100098   2.413726   0.000000
    30  O    3.589176   2.926285   2.615022   1.197055   0.000000
    31  O    5.471966   5.041165   3.639444   1.315064   2.181059
    32  H    6.342156   5.915072   3.892871   1.929389   3.005366
    33  H    5.852480   5.083843   1.014793   3.311949   3.623356
    34  H    4.956818   3.890577   1.015616   2.692387   2.630880
    35  H    4.264338   3.675003   1.015395   2.579228   2.472967
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957936   0.000000
    33  H    4.444984   4.537711   0.000000
    34  H    3.946186   4.313464   1.639778   0.000000
    35  H    3.830029   4.215154   1.640384   1.631512   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.10D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.816271   -1.683312   -0.273507
      2          6           0        4.088201   -0.428606    0.181373
      3          1           0        5.795271   -1.723249    0.188388
      4          1           0        4.964921   -1.664491   -1.345989
      5          1           0        4.261903   -2.578639   -0.016800
      6          1           0        4.650643    0.458060   -0.092078
      7          6           0       -3.191825   -2.805311   -0.138871
      8          6           0       -2.564542   -1.517726    0.378628
      9          1           0       -3.324925   -2.775679   -1.215178
     10          1           0       -4.152248   -3.004628    0.324643
     11          1           0       -2.546365   -3.639407    0.108473
     12          6           0       -3.361145   -0.265133    0.054008
     13          7           0       -1.193759   -1.318143   -0.115118
     14          1           0       -2.516124   -1.549832    1.463867
     15          8           0       -4.664357   -0.300483    0.202562
     16          1           0       -4.988583   -1.156545    0.478076
     17          8           0       -2.830887    0.755510   -0.297180
     18         29           0       -0.550519    0.614528   -0.044458
     19         17           0       -0.000097    2.806931    0.034010
     20          8           0       -0.744749    0.561153    2.023945
     21          8           0       -0.205537    0.468025   -2.091923
     22          1           0       -0.466373    1.244828   -2.583740
     23          1           0       -1.142949   -1.573584   -1.091933
     24          1           0       -0.570165   -1.946546    0.368597
     25          1           0        0.712263    0.295879   -2.312899
     26          1           0       -0.677048    1.439684    2.395937
     27          1           0       -0.171859   -0.002052    2.541917
     28          7           0        3.963408   -0.406707    1.665498
     29          6           0        2.688558   -0.294195   -0.381005
     30          8           0        1.723669   -0.243350    0.325638
     31          8           0        2.561184   -0.226620   -1.688141
     32          1           0        3.383191   -0.233160   -2.179977
     33          1           0        4.879123   -0.375232    2.101708
     34          1           0        3.482235   -1.229729    2.015618
     35          1           0        3.438562    0.400945    1.986841
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6005962      0.2193051      0.1951275
 Leave Link  202 at Fri Mar  5 03:07:03 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.3974946519 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2638
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.10D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     158
 GePol: Fraction of low-weight points (<1% of avg)   =       5.99%
 GePol: Cavity surface area                          =    349.292 Ang**2
 GePol: Cavity volume                                =    366.212 Ang**3
 Leave Link  301 at Fri Mar  5 03:07:03 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.82D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Mar  5 03:07:04 2021, MaxMem=   805306368 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Mar  5 03:07:04 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000059    0.000003   -0.000013 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Fri Mar  5 03:07:05 2021, MaxMem=   805306368 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20877132.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2616.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.75D-15 for   2286   1220.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2616.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.38D-10 for   2287   1793.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.00D-15 for    545.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.19D-15 for   1807    228.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    804.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.23D-16 for   2637   2592.
 E= -2901.20015110332    
 DIIS: error= 3.85D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20015110332     IErMin= 1 ErrMin= 3.85D-05
 ErrMax= 3.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 3.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=8.89D-06 MaxDP=1.30D-03              OVMax= 2.65D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.55D-06    CP:  1.00D+00
 E= -2901.20015210469     Delta-E=       -0.000001001373 Rises=F Damp=F
 DIIS: error= 7.39D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20015210469     IErMin= 2 ErrMin= 7.39D-06
 ErrMax= 7.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-08 BMatP= 3.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D+00 0.113D+01
 Coeff:     -0.135D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.73D-07 MaxDP=7.29D-05 DE=-1.00D-06 OVMax= 6.53D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.36D-07    CP:  1.00D+00  1.07D+00
 E= -2901.20015213732     Delta-E=       -0.000000032626 Rises=F Damp=F
 DIIS: error= 2.13D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20015213732     IErMin= 3 ErrMin= 2.13D-06
 ErrMax= 2.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 7.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.630D-01 0.456D+00 0.607D+00
 Coeff:     -0.630D-01 0.456D+00 0.607D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.37D-07 MaxDP=4.43D-05 DE=-3.26D-08 OVMax= 1.60D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.84D-07    CP:  1.00D+00  1.07D+00  8.74D-01
 E= -2901.20015214033     Delta-E=       -0.000000003016 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20015214033     IErMin= 4 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 1.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-02-0.459D-01 0.265D+00 0.779D+00
 Coeff:      0.111D-02-0.459D-01 0.265D+00 0.779D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.11D-07 MaxDP=2.59D-05 DE=-3.02D-09 OVMax= 8.36D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.27D-08    CP:  1.00D+00  1.07D+00  9.66D-01  9.25D-01
 E= -2901.20015214096     Delta-E=       -0.000000000622 Rises=F Damp=F
 DIIS: error= 9.32D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20015214096     IErMin= 5 ErrMin= 9.32D-07
 ErrMax= 9.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-10 BMatP= 3.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.412D-02-0.501D-01 0.105D+00 0.405D+00 0.536D+00
 Coeff:      0.412D-02-0.501D-01 0.105D+00 0.405D+00 0.536D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.45D-08 MaxDP=3.56D-06 DE=-6.22D-10 OVMax= 4.43D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.18D-08    CP:  1.00D+00  1.07D+00  9.68D-01  9.53D-01  8.96D-01
 E= -2901.20015214125     Delta-E=       -0.000000000294 Rises=F Damp=F
 DIIS: error= 8.70D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20015214125     IErMin= 6 ErrMin= 8.70D-07
 ErrMax= 8.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 4.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-02-0.111D-01-0.361D-02 0.189D-01 0.185D+00 0.809D+00
 Coeff:      0.131D-02-0.111D-01-0.361D-02 0.189D-01 0.185D+00 0.809D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.75D-08 MaxDP=1.56D-06 DE=-2.94D-10 OVMax= 6.60D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  1.00D+00  1.07D+00  9.67D-01  9.75D-01  9.43D-01
                    CP:  1.45D+00
 E= -2901.20015214116     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 7.97D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -2901.20015214125     IErMin= 7 ErrMin= 7.97D-07
 ErrMax= 7.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-11 BMatP= 1.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-02 0.195D-01-0.498D-01-0.181D+00-0.192D+00 0.238D+00
 Coeff-Com:  0.117D+01
 Coeff:     -0.145D-02 0.195D-01-0.498D-01-0.181D+00-0.192D+00 0.238D+00
 Coeff:      0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=2.55D-06 DE= 8.91D-11 OVMax= 1.06D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  1.00D+00  1.07D+00  9.69D-01  9.86D-01  1.07D+00
                    CP:  2.01D+00  2.17D+00
 E= -2901.20015214148     Delta-E=       -0.000000000315 Rises=F Damp=F
 DIIS: error= 6.67D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20015214148     IErMin= 8 ErrMin= 6.67D-07
 ErrMax= 6.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-11 BMatP= 8.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.323D-02 0.337D-01-0.350D-01-0.174D+00-0.454D+00-0.107D+01
 Coeff-Com:  0.961D+00 0.174D+01
 Coeff:     -0.323D-02 0.337D-01-0.350D-01-0.174D+00-0.454D+00-0.107D+01
 Coeff:      0.961D+00 0.174D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.79D-08 MaxDP=6.23D-06 DE=-3.15D-10 OVMax= 2.57D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.09D-08    CP:  1.00D+00  1.07D+00  9.66D-01  1.03D+00  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20015214165     Delta-E=       -0.000000000172 Rises=F Damp=F
 DIIS: error= 3.60D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20015214165     IErMin= 9 ErrMin= 3.60D-07
 ErrMax= 3.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 6.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.255D-03 0.887D-05 0.161D-01 0.515D-01-0.423D-01-0.503D+00
 Coeff-Com: -0.425D+00 0.590D+00 0.131D+01
 Coeff:     -0.255D-03 0.887D-05 0.161D-01 0.515D-01-0.423D-01-0.503D+00
 Coeff:     -0.425D+00 0.590D+00 0.131D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.72D-08 MaxDP=4.99D-06 DE=-1.72D-10 OVMax= 2.04D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.66D-08    CP:  1.00D+00  1.07D+00  9.64D-01  1.05D+00  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.22D+00
 E= -2901.20015214190     Delta-E=       -0.000000000249 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20015214190     IErMin=10 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-12 BMatP= 1.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.728D-03-0.859D-02 0.140D-01 0.623D-01 0.997D-01 0.909D-01
 Coeff-Com: -0.373D+00-0.259D+00 0.482D+00 0.891D+00
 Coeff:      0.728D-03-0.859D-02 0.140D-01 0.623D-01 0.997D-01 0.909D-01
 Coeff:     -0.373D+00-0.259D+00 0.482D+00 0.891D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=1.37D-06 DE=-2.49D-10 OVMax= 5.38D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.35D-09    CP:  1.00D+00  1.07D+00  9.62D-01  1.06D+00  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.57D+00  1.26D+00
 E= -2901.20015214191     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 4.66D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20015214191     IErMin=11 ErrMin= 4.66D-08
 ErrMax= 4.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-13 BMatP= 3.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03-0.788D-03-0.118D-02-0.172D-02 0.142D-01 0.855D-01
 Coeff-Com:  0.326D-01-0.119D+00-0.146D+00 0.724D-01 0.106D+01
 Coeff:      0.102D-03-0.788D-03-0.118D-02-0.172D-02 0.142D-01 0.855D-01
 Coeff:      0.326D-01-0.119D+00-0.146D+00 0.724D-01 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.19D-09 MaxDP=2.20D-07 DE=-1.55D-11 OVMax= 8.04D-07

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20015214     A.U. after   11 cycles
            NFock= 11  Conv=0.32D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918445715D+03 PE=-1.071972737665D+04 EE= 2.989211284140D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Fri Mar  5 03:19:33 2021, MaxMem=   805306368 cpu:      2991.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 Leave Link  701 at Fri Mar  5 03:19:41 2021, MaxMem=   805306368 cpu:        33.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Mar  5 03:19:41 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Mar  5 03:21:56 2021, MaxMem=   805306368 cpu:       540.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.10414503D+00-6.11471388D+00 2.45668446D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001282   -0.000020119   -0.000002688
      2        6          -0.000004553    0.000005960   -0.000009895
      3        1          -0.000001452   -0.000017906   -0.000014306
      4        1          -0.000002211   -0.000026600   -0.000007542
      5        1          -0.000008532   -0.000015276   -0.000016201
      6        1           0.000005061   -0.000015456    0.000003108
      7        6          -0.000005343    0.000008481   -0.000015119
      8        6          -0.000001770    0.000005946    0.000000059
      9        1          -0.000004712   -0.000001499   -0.000011456
     10        1          -0.000006797    0.000011371   -0.000015640
     11        1          -0.000008720    0.000005069   -0.000020735
     12        6          -0.000007073    0.000001298   -0.000001751
     13        7           0.000002216    0.000000694   -0.000002658
     14        1          -0.000003234    0.000018191   -0.000006941
     15        8           0.000007777    0.000029964    0.000006582
     16        1          -0.000000431    0.000018943    0.000000409
     17        8          -0.000008283    0.000014607    0.000016825
     18       29          -0.000008106    0.000000438    0.000012534
     19       17           0.000009765    0.000009123    0.000023251
     20        8           0.000014542    0.000021948    0.000014635
     21        8           0.000010646   -0.000023782   -0.000001297
     22        1           0.000005576   -0.000014134    0.000015999
     23        1          -0.000001892   -0.000007996   -0.000005062
     24        1           0.000000556    0.000007858   -0.000009782
     25        1           0.000007949   -0.000008102    0.000029509
     26        1           0.000003874    0.000024867    0.000017712
     27        1          -0.000007521    0.000016961   -0.000011686
     28        7           0.000002701   -0.000004824   -0.000008469
     29        6           0.000017547   -0.000015123    0.000012250
     30        8          -0.000005216   -0.000005633    0.000001278
     31        8           0.000002217   -0.000012916   -0.000005367
     32        1           0.000001845   -0.000032367    0.000004211
     33        1          -0.000007624    0.000003512    0.000003696
     34        1           0.000002271    0.000008614   -0.000004396
     35        1          -0.000002359    0.000007889    0.000008931
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000032367 RMS     0.000011836
 Leave Link  716 at Fri Mar  5 03:21:57 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000023657 RMS     0.000004775
 Search for a local minimum.
 Step number  44 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47752D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     26   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
                                                     43   44
 DE= -3.33D-07 DEPred=-3.47D-08 R= 9.58D+00
 Trust test= 9.58D+00 RLast= 4.62D-03 DXMaxT set to 8.41D-02
 ITU=  0  0  0  0  1  1  1  1  1 -1  1 -1  1 -1  0  0 -1 -1  0 -1
 ITU=  0 -1  0  0 -1  0  0  0  0  0  0  0  0  1  0  0  1 -1  1  1
 ITU=  0 -1 -1  0
     Eigenvalues ---    0.00101   0.00168   0.00268   0.00347   0.00463
     Eigenvalues ---    0.00498   0.00735   0.00779   0.01034   0.01257
     Eigenvalues ---    0.01580   0.01585   0.01998   0.02098   0.02311
     Eigenvalues ---    0.02780   0.02860   0.03081   0.03408   0.04028
     Eigenvalues ---    0.04302   0.04689   0.04887   0.05168   0.05281
     Eigenvalues ---    0.05449   0.05572   0.05605   0.05674   0.05784
     Eigenvalues ---    0.05969   0.06142   0.06605   0.06800   0.08345
     Eigenvalues ---    0.08612   0.09051   0.09982   0.10143   0.11669
     Eigenvalues ---    0.12041   0.12281   0.12956   0.13111   0.13983
     Eigenvalues ---    0.14618   0.15049   0.15715   0.15926   0.15983
     Eigenvalues ---    0.16048   0.16072   0.16117   0.16154   0.16532
     Eigenvalues ---    0.16916   0.16999   0.17964   0.18150   0.18742
     Eigenvalues ---    0.19394   0.20538   0.20738   0.23973   0.25101
     Eigenvalues ---    0.25317   0.27768   0.28873   0.30741   0.31693
     Eigenvalues ---    0.33201   0.35189   0.35272   0.35365   0.35415
     Eigenvalues ---    0.35469   0.35593   0.35660   0.35713   0.35866
     Eigenvalues ---    0.37031   0.41281   0.45137   0.45803   0.46052
     Eigenvalues ---    0.46554   0.47540   0.54615   0.56221   0.56423
     Eigenvalues ---    0.56528   0.56702   0.58584   0.64431   0.69283
     Eigenvalues ---    0.79328   1.02763   1.06278   1.42383
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    44   43   42   41   40
 RFO step:  Lambda=-8.11471046D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.84D-07 SmlDif=  1.00D-05
 RMS Error=  0.1634038942D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.27017   -0.03708   -0.32841    0.05958    0.03573
 Iteration  1 RMS(Cart)=  0.00045571 RMS(Int)=  0.00000020
 Iteration  2 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000002
 ITry= 1 IFail=0 DXMaxC= 3.23D-03 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87294  -0.00001   0.00002  -0.00002   0.00000   2.87294
    R2        2.04700   0.00000   0.00000   0.00000   0.00000   2.04700
    R3        2.04638   0.00000  -0.00001   0.00000  -0.00001   2.04638
    R4        2.04827   0.00000   0.00000   0.00000   0.00000   2.04826
    R5        2.05041   0.00000  -0.00001   0.00001  -0.00001   2.05041
    R6        2.81479   0.00001  -0.00001   0.00000  -0.00001   2.81478
    R7        2.86176   0.00001  -0.00001   0.00001   0.00000   2.86176
    R8        2.87783   0.00000   0.00001   0.00000   0.00001   2.87784
    R9        2.05018   0.00000   0.00000   0.00000   0.00000   2.05018
   R10        2.05014   0.00000   0.00000   0.00000   0.00000   2.05014
   R11        2.04712   0.00000   0.00000   0.00000   0.00000   2.04712
   R12        2.87148  -0.00001   0.00000  -0.00001  -0.00001   2.87147
   R13        2.77903   0.00000  -0.00001   0.00000  -0.00001   2.77902
   R14        2.05374   0.00000   0.00000   0.00000   0.00000   2.05374
   R15        2.47956   0.00001  -0.00003   0.00000  -0.00003   2.47954
   R16        2.27256   0.00000   0.00002   0.00000   0.00002   2.27258
   R17        3.85150   0.00000   0.00000   0.00002   0.00002   3.85152
   R18        1.91040   0.00000   0.00000   0.00000   0.00000   1.91040
   R19        1.90642   0.00000   0.00000   0.00000   0.00000   1.90641
   R20        1.80652   0.00000   0.00000   0.00000   0.00000   1.80652
   R21        4.27419   0.00000   0.00004   0.00000   0.00004   4.27423
   R22        3.92721   0.00000   0.00003  -0.00002   0.00001   3.92722
   R23        3.93344   0.00000   0.00000  -0.00006  -0.00006   3.93338
   R24        1.80741   0.00000   0.00000   0.00000   0.00000   1.80741
   R25        1.80634  -0.00001   0.00001   0.00000   0.00001   1.80635
   R26        1.80599   0.00000  -0.00001   0.00000  -0.00001   1.80599
   R27        1.81337  -0.00001   0.00001   0.00000   0.00001   1.81338
   R28        3.81792   0.00000  -0.00030  -0.00039  -0.00069   3.81723
   R29        1.91768   0.00001   0.00001   0.00001   0.00001   1.91770
   R30        1.91924   0.00001   0.00000   0.00000   0.00000   1.91924
   R31        1.91882   0.00000   0.00000   0.00000   0.00000   1.91882
   R32        2.26211  -0.00001   0.00001  -0.00001  -0.00001   2.26210
   R33        2.48511   0.00001   0.00001   0.00002   0.00003   2.48514
   R34        1.81024   0.00000   0.00000   0.00000   0.00000   1.81024
    A1        1.91311   0.00000   0.00002   0.00000   0.00002   1.91313
    A2        1.92594   0.00000  -0.00001  -0.00002  -0.00004   1.92590
    A3        1.94542   0.00000  -0.00001   0.00003   0.00002   1.94544
    A4        1.87432   0.00000  -0.00003  -0.00002  -0.00004   1.87428
    A5        1.90795   0.00000   0.00000   0.00000   0.00000   1.90795
    A6        1.89560   0.00000   0.00003   0.00001   0.00004   1.89564
    A7        1.92919   0.00000   0.00002  -0.00002  -0.00001   1.92919
    A8        1.92877   0.00000  -0.00001   0.00003   0.00001   1.92879
    A9        1.98751   0.00000  -0.00017   0.00001  -0.00015   1.98735
   A10        1.85722   0.00000   0.00005  -0.00003   0.00002   1.85724
   A11        1.88912   0.00000   0.00008  -0.00003   0.00005   1.88917
   A12        1.86636   0.00000   0.00004   0.00004   0.00008   1.86644
   A13        1.94396   0.00000   0.00001   0.00000   0.00001   1.94397
   A14        1.95498   0.00000   0.00000  -0.00001  -0.00001   1.95497
   A15        1.90497   0.00000   0.00000   0.00000   0.00000   1.90497
   A16        1.89681   0.00000  -0.00001   0.00000   0.00000   1.89681
   A17        1.89721   0.00000   0.00000   0.00000   0.00000   1.89721
   A18        1.86342   0.00000   0.00000   0.00000   0.00000   1.86342
   A19        1.99153   0.00000  -0.00001   0.00001   0.00000   1.99153
   A20        1.96557   0.00000   0.00000   0.00001   0.00001   1.96558
   A21        1.90996   0.00000  -0.00002   0.00000  -0.00001   1.90995
   A22        1.88080  -0.00001   0.00001  -0.00001   0.00000   1.88080
   A23        1.83489   0.00000   0.00002  -0.00001   0.00001   1.83490
   A24        1.87313   0.00000   0.00000   0.00000   0.00000   1.87313
   A25        2.06495  -0.00001   0.00001   0.00000   0.00001   2.06496
   A26        2.13040  -0.00001  -0.00001  -0.00001  -0.00002   2.13038
   A27        2.08732   0.00002  -0.00001   0.00001   0.00001   2.08733
   A28        1.99461   0.00000  -0.00004  -0.00003  -0.00007   1.99454
   A29        1.91449   0.00000  -0.00001   0.00001   0.00000   1.91449
   A30        1.90780   0.00000   0.00003  -0.00002   0.00001   1.90781
   A31        1.83096   0.00000  -0.00001   0.00001   0.00000   1.83096
   A32        1.95947   0.00001   0.00001   0.00004   0.00005   1.95952
   A33        1.84921   0.00000   0.00001   0.00000   0.00001   1.84923
   A34        1.97535   0.00000   0.00001  -0.00001   0.00000   1.97535
   A35        1.55145  -0.00001   0.00001  -0.00005  -0.00003   1.55142
   A36        1.52224   0.00000   0.00003   0.00000   0.00003   1.52227
   A37        1.58391   0.00001   0.00000   0.00007   0.00007   1.58397
   A38        1.63285   0.00000  -0.00006  -0.00002  -0.00008   1.63278
   A39        1.93574   0.00001   0.00010   0.00003   0.00013   1.93587
   A40        2.09260  -0.00002  -0.00006  -0.00019  -0.00025   2.09236
   A41        1.86296   0.00000  -0.00002   0.00000  -0.00002   1.86294
   A42        1.98642   0.00001   0.00003  -0.00002   0.00001   1.98644
   A43        1.97976  -0.00001   0.00000  -0.00009  -0.00009   1.97968
   A44        1.86330   0.00000   0.00002   0.00001   0.00002   1.86332
   A45        2.58768   0.00002  -0.00001   0.00009   0.00008   2.58776
   A46        1.93173   0.00000  -0.00003   0.00000  -0.00003   1.93170
   A47        1.95117   0.00000  -0.00002   0.00001   0.00000   1.95116
   A48        1.95015   0.00001   0.00003   0.00003   0.00006   1.95021
   A49        1.88017   0.00000   0.00002  -0.00001   0.00001   1.88018
   A50        1.88149   0.00000  -0.00002  -0.00002  -0.00004   1.88145
   A51        1.86563   0.00000   0.00002  -0.00001   0.00001   1.86564
   A52        2.12885   0.00000   0.00002   0.00003   0.00005   2.12890
   A53        2.05240  -0.00001  -0.00003  -0.00002  -0.00005   2.05235
   A54        2.10192   0.00001   0.00001  -0.00001  -0.00001   2.10192
   A55        1.99248   0.00000   0.00016   0.00012   0.00028   1.99275
   A56        2.25014   0.00000  -0.00015  -0.00019  -0.00033   2.24981
   A57        2.01183   0.00000  -0.00003   0.00002   0.00000   2.01183
   A58        3.15509   0.00000  -0.00003  -0.00002  -0.00005   3.15505
   A59        3.21676   0.00001  -0.00006   0.00005  -0.00001   3.21675
   A60        3.06743   0.00000   0.00008  -0.00001   0.00006   3.06749
   A61        3.04691   0.00000   0.00013  -0.00006   0.00007   3.04698
    D1        1.03725   0.00000   0.00020  -0.00012   0.00008   1.03734
    D2       -1.01406   0.00000   0.00014  -0.00009   0.00005  -1.01401
    D3       -3.11502   0.00000   0.00021  -0.00017   0.00004  -3.11499
    D4       -1.02347   0.00000   0.00023  -0.00008   0.00015  -1.02333
    D5       -3.07478   0.00000   0.00016  -0.00005   0.00011  -3.07467
    D6        1.10744   0.00000   0.00023  -0.00013   0.00010   1.10753
    D7       -3.13126   0.00000   0.00021  -0.00010   0.00011  -3.13115
    D8        1.10062   0.00000   0.00015  -0.00007   0.00007   1.10069
    D9       -1.00035   0.00000   0.00021  -0.00015   0.00006  -1.00029
   D10        1.09461   0.00000  -0.00065  -0.00043  -0.00109   1.09352
   D11       -1.00142   0.00000  -0.00064  -0.00043  -0.00108  -1.00249
   D12       -3.09155   0.00000  -0.00068  -0.00045  -0.00113  -3.09268
   D13       -1.00047   0.00000  -0.00070  -0.00041  -0.00111  -1.00158
   D14       -3.09650   0.00000  -0.00069  -0.00041  -0.00109  -3.09759
   D15        1.09655   0.00000  -0.00072  -0.00042  -0.00114   1.09540
   D16       -3.01656   0.00000  -0.00084  -0.00038  -0.00122  -3.01778
   D17        1.17059   0.00000  -0.00083  -0.00038  -0.00120   1.16939
   D18       -0.91955   0.00000  -0.00086  -0.00039  -0.00125  -0.92080
   D19        2.08774   0.00000  -0.00015   0.00004  -0.00012   2.08762
   D20       -1.06014   0.00000  -0.00011   0.00004  -0.00007  -1.06020
   D21       -2.04259   0.00000  -0.00018  -0.00001  -0.00019  -2.04278
   D22        1.09272   0.00000  -0.00014   0.00000  -0.00014   1.09258
   D23       -0.04793   0.00000  -0.00006  -0.00004  -0.00010  -0.04803
   D24        3.08738   0.00000  -0.00002  -0.00003  -0.00005   3.08733
   D25        1.01610   0.00000   0.00002   0.00001   0.00003   1.01613
   D26       -1.13526   0.00000   0.00001   0.00002   0.00003  -1.13523
   D27        3.06614   0.00000   0.00002   0.00001   0.00003   3.06618
   D28       -1.11242   0.00000   0.00002   0.00002   0.00004  -1.11238
   D29        3.01941   0.00000   0.00001   0.00002   0.00003   3.01945
   D30        0.93763   0.00000   0.00002   0.00002   0.00004   0.93766
   D31        3.11099   0.00000   0.00002   0.00002   0.00004   3.11103
   D32        0.95964   0.00000   0.00001   0.00002   0.00004   0.95967
   D33       -1.12215   0.00000   0.00002   0.00002   0.00004  -1.12211
   D34        0.75155   0.00000  -0.00002  -0.00017  -0.00020   0.75136
   D35       -2.42470   0.00000  -0.00009  -0.00014  -0.00023  -2.42493
   D36        2.94818   0.00000  -0.00002  -0.00017  -0.00019   2.94799
   D37       -0.22807   0.00000  -0.00009  -0.00014  -0.00022  -0.22829
   D38       -1.34120   0.00000  -0.00001  -0.00018  -0.00018  -1.34139
   D39        1.76573   0.00000  -0.00007  -0.00015  -0.00022   1.76551
   D40        2.77452   0.00000   0.00004   0.00007   0.00010   2.77463
   D41        0.72437   0.00000   0.00008   0.00007   0.00014   0.72452
   D42       -1.29613   0.00000   0.00005   0.00008   0.00012  -1.29600
   D43        0.56262   0.00000   0.00005   0.00006   0.00010   0.56273
   D44       -1.48752   0.00000   0.00008   0.00006   0.00014  -1.48738
   D45        2.77516   0.00000   0.00005   0.00007   0.00012   2.77528
   D46       -1.40559   0.00000   0.00002   0.00007   0.00009  -1.40549
   D47        2.82745   0.00000   0.00006   0.00007   0.00013   2.82759
   D48        0.80695   0.00000   0.00003   0.00008   0.00011   0.80706
   D49       -0.04057   0.00000  -0.00002   0.00005   0.00003  -0.04055
   D50        3.13480   0.00000   0.00004   0.00002   0.00006   3.13486
   D51        1.09578   0.00000  -0.00017  -0.00007  -0.00024   1.09555
   D52       -2.14582   0.00000  -0.00002  -0.00014  -0.00016  -2.14598
   D53       -3.08996   0.00000  -0.00020  -0.00007  -0.00027  -3.09023
   D54       -0.04837   0.00000  -0.00006  -0.00013  -0.00019  -0.04856
   D55       -1.08974   0.00000  -0.00018  -0.00005  -0.00023  -1.08998
   D56        1.95184   0.00000  -0.00004  -0.00012  -0.00016   1.95169
   D57       -2.93310   0.00000   0.00000   0.00029   0.00029  -2.93281
   D58        1.16628   0.00000  -0.00002   0.00043   0.00040   1.16668
   D59        0.13347   0.00000   0.00008   0.00028   0.00035   0.13383
   D60       -2.05034   0.00000   0.00006   0.00042   0.00047  -2.04987
   D61       -0.52091   0.00000   0.00003   0.00048   0.00050  -0.52041
   D62        1.62345   0.00000   0.00008   0.00039   0.00048   1.62392
   D63       -2.69361   0.00000  -0.00002   0.00061   0.00059  -2.69302
   D64       -0.54925   0.00000   0.00004   0.00052   0.00056  -0.54869
   D65        2.42058   0.00000   0.00003   0.00019   0.00022   2.42080
   D66       -1.72754   0.00000   0.00008   0.00011   0.00019  -1.72736
   D67       -0.64684   0.00000  -0.00005   0.00020   0.00015  -0.64669
   D68        1.48822   0.00000   0.00000   0.00012   0.00012   1.48834
   D69        0.20533  -0.00001  -0.00011  -0.00014  -0.00025   0.20508
   D70        2.40730  -0.00001  -0.00006  -0.00023  -0.00028   2.40702
   D71       -0.14173  -0.00001   0.00011  -0.00012  -0.00001  -0.14174
   D72       -3.01285   0.00000   0.00019   0.00007   0.00025  -3.01260
   D73       -2.95126   0.00000  -0.00004   0.00008   0.00004  -2.95121
   D74       -0.04160  -0.00001  -0.00013  -0.00011  -0.00024  -0.04184
   D75        0.18415   0.00000   0.00000   0.00009   0.00009   0.18425
   D76        3.09381  -0.00001  -0.00009  -0.00011  -0.00019   3.09362
         Item               Value     Threshold  Converged?
 Maximum Force            0.000024     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.003228     0.001800     NO 
 RMS     Displacement     0.000456     0.001200     YES
 Predicted change in Energy=-2.231887D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Mar  5 03:21:57 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.867277    1.506296   -0.468941
      2          6           0       -4.107003    0.360333    0.179169
      3          1           0       -5.851339    1.587728   -0.023554
      4          1           0       -5.005233    1.316387   -1.526091
      5          1           0       -4.341878    2.447117   -0.352152
      6          1           0       -4.640531   -0.574791    0.044348
      7          6           0        3.102383    2.880173   -0.475116
      8          6           0        2.508676    1.670122    0.233736
      9          1           0        3.246161    2.687647   -1.533082
     10          1           0        4.052214    3.178417   -0.044006
     11          1           0        2.430335    3.722439   -0.363524
     12          6           0        3.344887    0.407274    0.111677
     13          7           0        1.148988    1.354315   -0.229041
     14          1           0        2.449363    1.869102    1.300508
     15          8           0        4.645075    0.505198    0.258529
     16          1           0        4.941337    1.403224    0.398722
     17          8           0        2.848227   -0.671346   -0.078456
     18         29           0        0.562557   -0.562616    0.139035
     19         17           0        0.076351   -2.731931    0.555601
     20          8           0        0.736585   -0.182169    2.174682
     21          8           0        0.231909   -0.747113   -1.907691
     22          1           0        0.519860   -1.582693   -2.271320
     23          1           0        1.099662    1.452950   -1.233948
     24          1           0        0.502691    2.030963    0.148036
     25          1           0       -0.688550   -0.639455   -2.156689
     26          1           0        0.691826   -0.993743    2.678787
     27          1           0        0.142352    0.436757    2.596017
     28          7           0       -3.995656    0.573188    1.649189
     29          6           0       -2.698795    0.183041   -0.348900
     30          8           0       -1.739450    0.272267    0.361470
     31          8           0       -2.557304   -0.082986   -1.628997
     32          1           0       -3.374531   -0.178348   -2.119600
     33          1           0       -4.914213    0.583013    2.080439
     34          1           0       -3.541293    1.454444    1.869230
     35          1           0       -3.451269   -0.158866    2.095023
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520294   0.000000
     3  H    1.083226   2.142499   0.000000
     4  H    1.082895   2.151458   1.745605   0.000000
     5  H    1.083895   2.166134   1.767766   1.759750   0.000000
     6  H    2.155412   1.085028   2.479345   2.485124   3.062407
     7  C    8.087215   7.665045   9.057784   8.323666   7.457860
     8  C    7.411159   6.744311   8.364379   7.725345   6.919327
     9  H    8.267760   7.900456   9.287249   8.364563   7.683150
    10  H    9.084816   8.635058  10.030507   9.364886   8.431521
    11  H    7.627421   7.371232   8.559130   7.901160   6.891259
    12  C    8.305697   7.452343   9.272665   8.557644   7.966333
    13  N    6.022964   5.364707   7.007231   6.289533   5.599910
    14  H    7.536299   6.820536   8.410348   7.991630   7.013298
    15  O    9.592510   8.753636  10.555858   9.847403   9.214625
    16  H    9.847455   9.110888  10.802509  10.131471   9.371852
    17  O    8.026432   7.036047   8.988264   8.229434   7.842024
    18  Cu   5.842357   4.760067   6.766719   6.107667   5.775227
    19  Cl   6.591791   5.215768   7.357470   6.822376   6.867845
    20  O    6.422066   5.266566   7.166974   6.993559   6.252106
    21  O    5.757564   4.940402   6.782872   5.641924   5.791574
    22  H    6.466194   5.584631   7.462988   6.283844   6.599930
    23  H    6.016016   5.504550   7.056886   6.113407   5.601455
    24  H    5.430699   4.903188   6.371782   5.800910   4.888070
    25  H    4.991442   4.259299   6.013734   4.780871   5.111760
    26  H    6.860176   5.577667   7.535227   7.448100   6.809133
    27  H    5.969444   4.889173   6.641627   6.653056   5.730756
    28  N    2.473235   1.489518   2.696464   3.413795   2.763484
    29  C    2.543173   1.514378   3.466631   2.826643   2.797459
    30  O    3.463483   2.376194   4.334318   3.913875   3.465814
    31  O    3.034389   2.422305   4.027331   2.821559   3.349098
    32  H    2.791234   2.472049   3.694186   2.290344   3.309486
    33  H    2.711825   2.077499   2.512856   3.681465   3.117684
    34  H    2.688489   2.091271   2.989433   3.700052   2.561421
    35  H    3.369237   2.090467   3.646820   4.207570   3.684155
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.494665   0.000000
     8  C    7.495777   1.522886   0.000000
     9  H    8.679384   1.084910   2.168153   0.000000
    10  H    9.468802   1.084890   2.175915   1.762930   0.000000
    11  H    8.284304   1.083288   2.138893   1.761883   1.740271
    12  C    8.045861   2.553109   1.519517   2.813375   2.864225
    13  N    6.108578   2.490892   1.470594   2.806498   3.433701
    14  H    7.603758   2.145121   1.086791   3.055182   2.468028
    15  O    9.350654   2.925516   2.433487   3.151177   2.754834
    16  H    9.790317   2.515298   2.452813   2.873192   2.034173
    17  O    7.490388   3.582627   2.386468   3.682000   4.033788
    18  Cu   5.203964   4.322117   2.963354   4.534525   5.119233
    19  Cl   5.211872   6.458712   5.039630   6.616806   7.148373
    20  O    5.797055   4.690029   3.215364   5.318019   5.216274
    21  O    5.251745   4.842426   3.951253   4.585153   5.786004
    22  H    5.745244   5.460123   4.561962   5.119914   6.332979
    23  H    6.220578   2.573651   2.046113   2.494276   3.620878
    24  H    5.766580   2.804973   2.039982   3.283903   3.735324
    25  H    4.524036   5.439360   4.611999   5.190419   6.443169
    26  H    5.962367   5.546630   4.046652   6.149561   6.009387
    27  H    5.514545   4.915681   3.563853   5.634678   5.456505
    28  N    2.075870   7.759961   6.746340   8.187899   8.626838
    29  C    2.121154   6.398758   5.446892   6.558798   7.391980
    30  O    3.038807   5.562768   4.474024   5.854887   6.492572
    31  O    2.716945   6.491826   5.675149   6.431626   7.538878
    32  H    2.538227   7.349101   6.600542   7.238196   8.410262
    33  H    2.358194   8.722018   7.726021   9.169445   9.573202
    34  H    2.942161   7.187982   6.270844   7.691947   8.018348
    35  H    2.406784   7.667576   6.506192   8.131503   8.486175
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471677   0.000000
    13  N    2.695913   2.415563   0.000000
    14  H    2.490829   2.086198   2.072558   0.000000
    15  O    3.955081   1.312114   3.630612   2.786952   0.000000
    16  H    3.502129   1.903408   3.844266   2.690761   0.955968
    17  O    4.422809   1.202598   2.648281   2.917963   2.174045
    18  Cu   4.701368   2.946658   2.038139   3.289727   4.221546
    19  Cl   6.931445   4.553571   4.296932   5.230255   5.607182
    20  O    4.955527   3.377377   2.882489   2.811672   4.406859
    21  O    5.214827   3.886012   2.841637   4.696192   5.073148
    22  H    5.952649   4.197549   3.632179   5.328773   5.270372
    23  H    2.771084   2.818719   1.010940   2.901437   3.961776
    24  H    2.615071   3.273494   1.008830   2.268021   4.415825
    25  H    5.654114   4.744443   3.326785   5.300147   5.965824
    26  H    5.875410   3.948624   3.765347   3.631042   4.871616
    27  H    4.978901   4.053275   3.136268   3.008696   5.073760
    28  N    7.433852   7.501669   5.532203   6.583254   8.752187
    29  C    6.231816   6.065352   4.023889   5.662762   7.375986
    30  O    5.460441   5.092259   3.140479   4.580155   6.389601
    31  O    6.399940   6.173019   4.214536   6.120405   7.468800
    32  H    7.210853   7.104373   5.136681   7.057402   8.392664
    33  H    8.352924   8.492328   6.533836   7.515621   9.731669
    34  H    6.766782   7.183664   5.139212   6.031860   8.397144
    35  H    7.463394   7.102247   5.371532   6.289782   8.328533
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985405   0.000000
    18  Cu   4.806836   2.298567   0.000000
    19  Cl   6.386877   3.511601   2.261824   0.000000
    20  O    4.831919   3.126493   2.078193   3.091702   0.000000
    21  O    5.667645   3.193269   2.081455   3.167255   4.152064
    22  H    5.966094   3.325733   2.617669   3.083655   4.666409
    23  H    4.174511   2.984170   2.497213   4.665070   3.797920
    24  H    4.489819   3.585430   2.594286   4.799274   3.009976
    25  H    6.511397   4.102300   2.615630   3.509991   4.582673
    26  H    5.385395   3.515166   2.579326   2.812121   0.956440
    27  H    5.365857   3.962632   2.685531   3.769381   0.955879
    28  N    9.062144   7.167451   4.934362   5.357330   4.820872
    29  C    7.772991   5.618948   3.380903   4.125120   4.278280
    30  O    6.775940   4.704330   2.458809   3.515682   3.102418
    31  O    7.908861   5.654212   3.617944   4.327299   5.032645
    32  H    8.831589   6.567498   4.555190   5.058267   5.944926
    33  H   10.031589   8.154123   5.922544   6.182209   5.703148
    34  H    8.609298   7.009881   4.889140   5.686712   4.590429
    35  H    8.703642   6.683584   4.483270   4.629750   4.188676
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955687   0.000000
    23  H    2.459106   3.259976   0.000000
    24  H    3.466561   4.348803   1.612561   0.000000
    25  H    0.959601   1.537236   2.902984   3.723163   0.000000
    26  H    4.616073   4.987985   4.632723   3.948331   5.041109
    27  H    4.657569   5.283148   4.076483   2.943458   4.943363
    28  N    5.680395   6.356736   5.920196   4.961219   5.185765
    29  C    3.447323   4.144062   4.101738   3.729782   2.825895
    30  O    3.174032   3.934074   3.464091   2.857580   2.876934
    31  O    2.880702   3.482907   3.986047   4.121917   2.019990
    32  H    3.657158   4.142642   4.843957   5.005604   2.725525
    33  H    6.645072   7.290901   6.921607   5.930732   6.107692
    34  H    5.774862   6.546855   5.582847   4.432684   5.360091
    35  H    5.471156   6.071417   5.864382   4.921373   5.093195
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534634   0.000000
    28  N    5.048547   4.247141   0.000000
    29  C    4.695532   4.099881   2.413799   0.000000
    30  O    3.589406   2.925992   2.615194   1.197051   0.000000
    31  O    5.472050   5.040735   3.639495   1.315080   2.181066
    32  H    6.342290   5.914715   3.892861   1.929403   3.005370
    33  H    5.854216   5.084885   1.014801   3.312061   3.623608
    34  H    4.956641   3.890134   1.015616   2.691908   2.630118
    35  H    4.266501   3.676938   1.015396   2.579899   2.474148
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957937   0.000000
    33  H    4.445052   4.537689   0.000000
    34  H    3.945822   4.313303   1.639790   0.000000
    35  H    3.830569   4.215367   1.640366   1.631519   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.06D-05
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.815962   -1.683543   -0.273748
      2          6           0        4.088313   -0.428631    0.181244
      3          1           0        5.795102   -1.723672    0.187828
      4          1           0        4.964311   -1.664794   -1.346270
      5          1           0        4.261480   -2.578730   -0.016808
      6          1           0        4.650826    0.457881   -0.092547
      7          6           0       -3.191942   -2.805277   -0.138690
      8          6           0       -2.564562   -1.517673    0.378662
      9          1           0       -3.325109   -2.775737   -1.214991
     10          1           0       -4.152348   -3.004498    0.324901
     11          1           0       -2.546509   -3.639383    0.108689
     12          6           0       -3.361148   -0.265081    0.054019
     13          7           0       -1.193819   -1.318166   -0.115209
     14          1           0       -2.516055   -1.549715    1.463897
     15          8           0       -4.664358   -0.300433    0.202471
     16          1           0       -4.988605   -1.156497    0.477958
     17          8           0       -2.830849    0.755587   -0.297068
     18         29           0       -0.550559    0.614507   -0.044505
     19         17           0        0.000043    2.806888    0.033920
     20          8           0       -0.745094    0.561120    2.023874
     21          8           0       -0.205432    0.468063   -2.091917
     22          1           0       -0.466051    1.244947   -2.583716
     23          1           0       -1.143127   -1.573551   -1.092045
     24          1           0       -0.570216   -1.946632    0.368412
     25          1           0        0.712381    0.295755   -2.312743
     26          1           0       -0.677708    1.439629    2.395971
     27          1           0       -0.171957   -0.001920    2.541758
     28          7           0        3.964046   -0.406510    1.665405
     29          6           0        2.688529   -0.294190   -0.380779
     30          8           0        1.723792   -0.243254    0.326058
     31          8           0        2.560876   -0.226748   -1.687910
     32          1           0        3.382786   -0.233188   -2.179913
     33          1           0        4.879968   -0.376202    2.101280
     34          1           0        3.481937   -1.228902    2.015716
     35          1           0        3.440389    0.401835    1.986950
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6006146      0.2193020      0.1951237
 Leave Link  202 at Fri Mar  5 03:21:57 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.3975973803 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2637
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     156
 GePol: Fraction of low-weight points (<1% of avg)   =       5.92%
 GePol: Cavity surface area                          =    349.288 Ang**2
 GePol: Cavity volume                                =    366.209 Ang**3
 Leave Link  301 at Fri Mar  5 03:21:57 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.82D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   535   535   535   535 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Mar  5 03:21:58 2021, MaxMem=   805306368 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Mar  5 03:21:58 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000012   -0.000007    0.000010 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Fri Mar  5 03:21:59 2021, MaxMem=   805306368 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20861307.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2622.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.83D-15 for   2199   1315.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.77D-15 for   2622.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.62D-11 for   2060   1793.
 E= -2901.20015138916    
 DIIS: error= 2.82D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20015138916     IErMin= 1 ErrMin= 2.82D-05
 ErrMax= 2.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 2.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=7.24D-06 MaxDP=1.15D-03              OVMax= 2.11D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.86D-06    CP:  1.00D+00
 E= -2901.20015205311     Delta-E=       -0.000000663952 Rises=F Damp=F
 DIIS: error= 6.04D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20015205311     IErMin= 2 ErrMin= 6.04D-06
 ErrMax= 6.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-08 BMatP= 2.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D+00 0.114D+01
 Coeff:     -0.136D+00 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.24D-07 MaxDP=1.25D-04 DE=-6.64D-07 OVMax= 5.20D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.79D-07    CP:  1.00D+00  1.06D+00
 E= -2901.20015207497     Delta-E=       -0.000000021861 Rises=F Damp=F
 DIIS: error= 1.46D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20015207497     IErMin= 3 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 5.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.600D-01 0.432D+00 0.628D+00
 Coeff:     -0.600D-01 0.432D+00 0.628D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=2.96D-05 DE=-2.19D-08 OVMax= 1.09D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  1.00D+00  1.06D+00  8.98D-01
 E= -2901.20015207657     Delta-E=       -0.000000001604 Rises=F Damp=F
 DIIS: error= 8.07D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20015207657     IErMin= 4 ErrMin= 8.07D-07
 ErrMax= 8.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 1.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-02-0.609D-01 0.268D+00 0.790D+00
 Coeff:      0.316D-02-0.609D-01 0.268D+00 0.790D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.39D-08 MaxDP=2.37D-05 DE=-1.60D-09 OVMax= 4.09D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.06D-08    CP:  1.00D+00  1.06D+00  9.80D-01  8.86D-01
 E= -2901.20015207705     Delta-E=       -0.000000000473 Rises=F Damp=F
 DIIS: error= 7.60D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20015207705     IErMin= 5 ErrMin= 7.60D-07
 ErrMax= 7.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 1.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.417D-02-0.487D-01 0.103D+00 0.377D+00 0.564D+00
 Coeff:      0.417D-02-0.487D-01 0.103D+00 0.377D+00 0.564D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.14D-08 MaxDP=3.27D-06 DE=-4.73D-10 OVMax= 2.18D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  1.00D+00  1.06D+00  9.74D-01  9.29D-01  8.61D-01
 E= -2901.20015207702     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 7.20D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -2901.20015207705     IErMin= 6 ErrMin= 7.20D-07
 ErrMax= 7.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-11 BMatP= 1.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.595D-03-0.360D-02-0.142D-01-0.289D-01 0.151D+00 0.895D+00
 Coeff:      0.595D-03-0.360D-02-0.142D-01-0.289D-01 0.151D+00 0.895D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.31D-08 MaxDP=1.22D-06 DE= 2.55D-11 OVMax= 3.11D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.06D+00  9.75D-01  9.45D-01  9.30D-01
                    CP:  1.36D+00
 E= -2901.20015207717     Delta-E=       -0.000000000152 Rises=F Damp=F
 DIIS: error= 6.55D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20015207717     IErMin= 7 ErrMin= 6.55D-07
 ErrMax= 6.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-11 BMatP= 4.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-02 0.211D-01-0.386D-01-0.149D+00-0.265D+00-0.239D+00
 Coeff-Com:  0.167D+01
 Coeff:     -0.185D-02 0.211D-01-0.386D-01-0.149D+00-0.265D+00-0.239D+00
 Coeff:      0.167D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=2.34D-06 DE=-1.52D-10 OVMax= 6.08D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00  1.06D+00  9.73D-01  9.60D-01  1.04D+00
                    CP:  1.88D+00  2.11D+00
 E= -2901.20015207728     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 5.26D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20015207728     IErMin= 8 ErrMin= 5.26D-07
 ErrMax= 5.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 2.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-02 0.150D-01-0.409D-02-0.402D-01-0.310D+00-0.114D+01
 Coeff-Com:  0.838D+00 0.165D+01
 Coeff:     -0.163D-02 0.150D-01-0.409D-02-0.402D-01-0.310D+00-0.114D+01
 Coeff:      0.838D+00 0.165D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.47D-08 MaxDP=4.13D-06 DE=-1.11D-10 OVMax= 1.08D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.54D-08    CP:  1.00D+00  1.06D+00  9.72D-01  9.88D-01  1.18D+00
                    CP:  2.71D+00  3.00D+00  2.63D+00
 E= -2901.20015207725     Delta-E=        0.000000000038 Rises=F Damp=F
 DIIS: error= 3.04D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 8 EnMin= -2901.20015207728     IErMin= 9 ErrMin= 3.04D-07
 ErrMax= 3.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-12 BMatP= 2.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.277D-03-0.550D-02 0.242D-01 0.816D-01-0.176D-01-0.541D+00
 Coeff-Com: -0.678D+00 0.102D+01 0.111D+01
 Coeff:      0.277D-03-0.550D-02 0.242D-01 0.816D-01-0.176D-01-0.541D+00
 Coeff:     -0.678D+00 0.102D+01 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.04D-08 MaxDP=3.61D-06 DE= 3.82D-11 OVMax= 9.78D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  1.00D+00  1.06D+00  9.71D-01  1.01D+00  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.32D+00
 E= -2901.20015207740     Delta-E=       -0.000000000153 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20015207740     IErMin=10 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 9.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.768D-03-0.913D-02 0.178D-01 0.707D-01 0.910D-01 0.319D-01
 Coeff-Com: -0.741D+00 0.127D+00 0.736D+00 0.675D+00
 Coeff:      0.768D-03-0.913D-02 0.178D-01 0.707D-01 0.910D-01 0.319D-01
 Coeff:     -0.741D+00 0.127D+00 0.736D+00 0.675D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=1.30D-06 DE=-1.53D-10 OVMax= 3.73D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.67D-09    CP:  1.00D+00  1.06D+00  9.71D-01  1.01D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.80D+00  1.51D+00
 E= -2901.20015207741     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 7.48D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20015207741     IErMin=11 ErrMin= 7.48D-08
 ErrMax= 7.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-13 BMatP= 4.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.746D-04-0.474D-03-0.190D-02-0.418D-02 0.156D-01 0.122D+00
 Coeff-Com:  0.900D-02-0.195D+00-0.917D-01 0.117D+00 0.103D+01
 Coeff:      0.746D-04-0.474D-03-0.190D-02-0.418D-02 0.156D-01 0.122D+00
 Coeff:      0.900D-02-0.195D+00-0.917D-01 0.117D+00 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.46D-09 MaxDP=2.77D-07 DE=-6.37D-12 OVMax= 1.21D-06

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20015208     A.U. after   11 cycles
            NFock= 11  Conv=0.35D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918414586D+03 PE=-1.071972835142D+04 EE= 2.989212187375D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Fri Mar  5 03:34:18 2021, MaxMem=   805306368 cpu:      2956.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 Leave Link  701 at Fri Mar  5 03:34:27 2021, MaxMem=   805306368 cpu:        33.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Mar  5 03:34:27 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Mar  5 03:36:42 2021, MaxMem=   805306368 cpu:       542.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.10461189D+00-6.11443010D+00 2.45630647D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000007727   -0.000022357    0.000001900
      2        6          -0.000000635    0.000014289   -0.000020230
      3        1          -0.000000626   -0.000017313   -0.000013642
      4        1           0.000000204   -0.000023638   -0.000009944
      5        1          -0.000008343   -0.000014442   -0.000018392
      6        1           0.000004686   -0.000016384    0.000005240
      7        6          -0.000007631    0.000006525   -0.000014480
      8        6           0.000002870    0.000014950   -0.000006685
      9        1          -0.000005031   -0.000001796   -0.000011637
     10        1          -0.000007502    0.000012203   -0.000014972
     11        1          -0.000008308    0.000005377   -0.000020990
     12        6          -0.000020513   -0.000010982    0.000003126
     13        7           0.000001640   -0.000003791   -0.000004388
     14        1          -0.000002936    0.000015973   -0.000005515
     15        8           0.000016654    0.000029452    0.000008364
     16        1          -0.000000652    0.000018297   -0.000000700
     17        8           0.000000650    0.000024309    0.000013483
     18       29          -0.000010147   -0.000006996    0.000015169
     19       17           0.000010782    0.000010383    0.000024454
     20        8           0.000008221    0.000028643    0.000014937
     21        8           0.000008923   -0.000015491   -0.000000297
     22        1           0.000005589   -0.000017693    0.000015806
     23        1          -0.000002993   -0.000006631   -0.000004558
     24        1           0.000000091    0.000007961   -0.000009251
     25        1           0.000012852   -0.000010276    0.000029510
     26        1           0.000003532    0.000023567    0.000015180
     27        1          -0.000004543    0.000015161   -0.000009870
     28        7           0.000003859   -0.000006380   -0.000004862
     29        6           0.000017570   -0.000029924    0.000022290
     30        8          -0.000006945    0.000000204   -0.000000412
     31        8          -0.000003527   -0.000013878   -0.000003647
     32        1           0.000002727   -0.000030116    0.000001837
     33        1          -0.000004206    0.000001916    0.000000966
     34        1           0.000002444    0.000010336   -0.000004787
     35        1          -0.000001028    0.000008543    0.000006996
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000030116 RMS     0.000012786
 Leave Link  716 at Fri Mar  5 03:36:42 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000019007 RMS     0.000004454
 Search for a local minimum.
 Step number  45 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .44542D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    1    4    5
                                                      6    7    8    9   10
                                                     12   11   14   13   16
                                                     15   18   17   20   19
                                                     21   24   25   22   27
                                                     26   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
                                                     43   44   45
 DE=  6.45D-08 DEPred=-2.23D-08 R=-2.89D+00
 Trust test=-2.89D+00 RLast= 3.96D-03 DXMaxT set to 5.00D-02
 ITU= -1  0  0  0  0  1  1  1  1  1 -1  1 -1  1 -1  0  0 -1 -1  0
 ITU= -1  0 -1  0  0 -1  0  0  0  0  0  0  0  0  1  0  0  1 -1  1
 ITU=  1  0 -1 -1  0
     Eigenvalues ---    0.00105   0.00152   0.00257   0.00349   0.00461
     Eigenvalues ---    0.00499   0.00733   0.00774   0.01028   0.01236
     Eigenvalues ---    0.01483   0.01608   0.01972   0.02068   0.02269
     Eigenvalues ---    0.02780   0.02841   0.03093   0.03391   0.04018
     Eigenvalues ---    0.04311   0.04696   0.04900   0.05149   0.05405
     Eigenvalues ---    0.05449   0.05574   0.05631   0.05682   0.05785
     Eigenvalues ---    0.05972   0.06080   0.06655   0.06853   0.08262
     Eigenvalues ---    0.08541   0.08943   0.09352   0.10048   0.11667
     Eigenvalues ---    0.11961   0.12285   0.12937   0.13049   0.14005
     Eigenvalues ---    0.14633   0.14972   0.15646   0.15952   0.15991
     Eigenvalues ---    0.16020   0.16100   0.16140   0.16217   0.16460
     Eigenvalues ---    0.16981   0.17034   0.17857   0.18198   0.19059
     Eigenvalues ---    0.19419   0.20728   0.21663   0.23979   0.25018
     Eigenvalues ---    0.25265   0.27965   0.28779   0.30766   0.31369
     Eigenvalues ---    0.33129   0.35153   0.35216   0.35326   0.35414
     Eigenvalues ---    0.35454   0.35592   0.35666   0.35711   0.35872
     Eigenvalues ---    0.37231   0.40469   0.45106   0.45793   0.45972
     Eigenvalues ---    0.46265   0.47311   0.54498   0.56217   0.56443
     Eigenvalues ---    0.56533   0.56693   0.58464   0.64378   0.69054
     Eigenvalues ---    0.78182   1.03216   1.06863   1.41363
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    45   44   43   42   41
 RFO step:  Lambda=-6.93347013D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  6.94D-07 SmlDif=  1.00D-05
 RMS Error=  0.1335204868D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.67704   -0.52407   -0.41222    0.23749    0.02176
 Iteration  1 RMS(Cart)=  0.00033133 RMS(Int)=  0.00000010
 Iteration  2 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000001
 ITry= 1 IFail=0 DXMaxC= 1.77D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87294   0.00000   0.00000  -0.00002  -0.00002   2.87292
    R2        2.04700   0.00000   0.00000   0.00000  -0.00001   2.04699
    R3        2.04638   0.00000   0.00000   0.00000  -0.00001   2.04637
    R4        2.04826   0.00000  -0.00001   0.00000  -0.00001   2.04826
    R5        2.05041   0.00000   0.00000   0.00000   0.00000   2.05041
    R6        2.81478   0.00001   0.00000   0.00001   0.00001   2.81479
    R7        2.86176   0.00000   0.00002  -0.00001   0.00001   2.86177
    R8        2.87784   0.00000   0.00001   0.00000   0.00001   2.87784
    R9        2.05018   0.00000   0.00000   0.00000   0.00000   2.05018
   R10        2.05014   0.00000   0.00000   0.00000   0.00000   2.05015
   R11        2.04712   0.00000   0.00000   0.00000   0.00000   2.04712
   R12        2.87147  -0.00001  -0.00002  -0.00001  -0.00002   2.87145
   R13        2.77902   0.00000   0.00000  -0.00001  -0.00001   2.77901
   R14        2.05374   0.00000   0.00000   0.00000   0.00000   2.05374
   R15        2.47954   0.00002  -0.00001   0.00001   0.00001   2.47954
   R16        2.27258  -0.00001   0.00000   0.00000   0.00000   2.27258
   R17        3.85152   0.00000   0.00004   0.00002   0.00006   3.85159
   R18        1.91040   0.00000   0.00000   0.00000   0.00000   1.91040
   R19        1.90641   0.00000   0.00000   0.00000   0.00000   1.90641
   R20        1.80652   0.00000   0.00000   0.00000   0.00000   1.80652
   R21        4.27423  -0.00001   0.00000  -0.00001  -0.00001   4.27422
   R22        3.92722   0.00000  -0.00001   0.00000  -0.00001   3.92720
   R23        3.93338   0.00000  -0.00003  -0.00003  -0.00006   3.93332
   R24        1.80741   0.00000   0.00000   0.00000   0.00000   1.80741
   R25        1.80635  -0.00001   0.00000   0.00000   0.00000   1.80635
   R26        1.80599   0.00000   0.00000   0.00000  -0.00001   1.80598
   R27        1.81338  -0.00001  -0.00001   0.00001   0.00000   1.81338
   R28        3.81723   0.00000  -0.00002  -0.00030  -0.00032   3.81691
   R29        1.91770   0.00000   0.00001   0.00000   0.00002   1.91771
   R30        1.91924   0.00001   0.00001   0.00000   0.00001   1.91925
   R31        1.91882   0.00000   0.00000   0.00000   0.00000   1.91882
   R32        2.26210  -0.00001  -0.00001   0.00000  -0.00001   2.26209
   R33        2.48514   0.00001   0.00002   0.00001   0.00003   2.48517
   R34        1.81024   0.00000   0.00000   0.00000   0.00000   1.81024
    A1        1.91313   0.00000   0.00001   0.00000   0.00001   1.91314
    A2        1.92590   0.00000  -0.00001  -0.00001  -0.00002   1.92588
    A3        1.94544   0.00000   0.00004   0.00001   0.00004   1.94548
    A4        1.87428   0.00000  -0.00005   0.00000  -0.00005   1.87423
    A5        1.90795   0.00000  -0.00001   0.00001   0.00000   1.90795
    A6        1.89564   0.00000   0.00001  -0.00001   0.00001   1.89565
    A7        1.92919   0.00000  -0.00001   0.00000  -0.00002   1.92917
    A8        1.92879   0.00000   0.00003   0.00000   0.00003   1.92881
    A9        1.98735   0.00001  -0.00003   0.00003   0.00000   1.98735
   A10        1.85724   0.00000  -0.00001   0.00001   0.00001   1.85725
   A11        1.88917   0.00000   0.00000  -0.00001  -0.00002   1.88915
   A12        1.86644  -0.00001   0.00003  -0.00003   0.00001   1.86645
   A13        1.94397   0.00000   0.00000   0.00000   0.00000   1.94397
   A14        1.95497   0.00000   0.00000   0.00000  -0.00001   1.95496
   A15        1.90497   0.00000   0.00000   0.00000   0.00000   1.90497
   A16        1.89681   0.00000   0.00000   0.00000   0.00000   1.89681
   A17        1.89721   0.00000   0.00000   0.00000   0.00000   1.89721
   A18        1.86342   0.00000   0.00000   0.00000   0.00000   1.86342
   A19        1.99153   0.00000   0.00000   0.00002   0.00002   1.99155
   A20        1.96558   0.00000   0.00000   0.00001   0.00001   1.96560
   A21        1.90995   0.00000  -0.00001   0.00000  -0.00001   1.90994
   A22        1.88080   0.00000  -0.00001  -0.00001  -0.00001   1.88079
   A23        1.83490   0.00000   0.00000   0.00000   0.00000   1.83490
   A24        1.87313   0.00000   0.00001  -0.00003  -0.00001   1.87312
   A25        2.06496  -0.00001  -0.00001   0.00000  -0.00001   2.06496
   A26        2.13038  -0.00001  -0.00002  -0.00001  -0.00003   2.13035
   A27        2.08733   0.00002   0.00003   0.00001   0.00004   2.08736
   A28        1.99454   0.00001  -0.00002  -0.00003  -0.00005   1.99449
   A29        1.91449   0.00000   0.00001   0.00001   0.00001   1.91451
   A30        1.90781  -0.00001  -0.00002  -0.00002  -0.00004   1.90776
   A31        1.83096   0.00000  -0.00002   0.00002  -0.00001   1.83096
   A32        1.95952   0.00000   0.00006   0.00003   0.00009   1.95961
   A33        1.84923   0.00000   0.00000   0.00000   0.00000   1.84922
   A34        1.97535   0.00000   0.00000   0.00000   0.00001   1.97536
   A35        1.55142  -0.00001  -0.00002  -0.00006  -0.00008   1.55134
   A36        1.52227   0.00000   0.00001  -0.00002   0.00000   1.52227
   A37        1.58397   0.00001   0.00004   0.00008   0.00012   1.58410
   A38        1.63278   0.00000  -0.00004   0.00001  -0.00003   1.63275
   A39        1.93587   0.00000   0.00004   0.00004   0.00007   1.93594
   A40        2.09236  -0.00002  -0.00024  -0.00021  -0.00045   2.09190
   A41        1.86294   0.00000  -0.00001  -0.00001  -0.00003   1.86292
   A42        1.98644   0.00001   0.00007  -0.00001   0.00006   1.98650
   A43        1.97968  -0.00001  -0.00012  -0.00007  -0.00019   1.97948
   A44        1.86332   0.00000   0.00001  -0.00001   0.00000   1.86333
   A45        2.58776   0.00001   0.00009   0.00012   0.00021   2.58797
   A46        1.93170   0.00000  -0.00001   0.00000  -0.00001   1.93169
   A47        1.95116   0.00000   0.00001   0.00001   0.00002   1.95118
   A48        1.95021   0.00000   0.00004  -0.00001   0.00003   1.95024
   A49        1.88018   0.00000  -0.00001   0.00001   0.00000   1.88018
   A50        1.88145   0.00000  -0.00004   0.00000  -0.00003   1.88141
   A51        1.86564   0.00000  -0.00001   0.00000  -0.00001   1.86563
   A52        2.12890   0.00000   0.00003  -0.00001   0.00002   2.12892
   A53        2.05235   0.00000  -0.00004   0.00001  -0.00004   2.05232
   A54        2.10192   0.00000   0.00001   0.00000   0.00002   2.10193
   A55        1.99275  -0.00001   0.00005   0.00003   0.00008   1.99284
   A56        2.24981   0.00000  -0.00010  -0.00007  -0.00016   2.24964
   A57        2.01183   0.00000  -0.00003   0.00008   0.00004   2.01187
   A58        3.15505   0.00000  -0.00002  -0.00001  -0.00003   3.15501
   A59        3.21675   0.00001   0.00000   0.00009   0.00009   3.21684
   A60        3.06749   0.00000   0.00001  -0.00006  -0.00006   3.06743
   A61        3.04698   0.00000   0.00003  -0.00007  -0.00005   3.04693
    D1        1.03734   0.00000  -0.00004   0.00003   0.00000   1.03733
    D2       -1.01401   0.00000  -0.00004   0.00002  -0.00002  -1.01402
    D3       -3.11499   0.00000  -0.00008   0.00003  -0.00004  -3.11503
    D4       -1.02333   0.00000   0.00002   0.00004   0.00006  -1.02327
    D5       -3.07467   0.00000   0.00002   0.00003   0.00005  -3.07463
    D6        1.10753   0.00000  -0.00002   0.00004   0.00002   1.10756
    D7       -3.13115   0.00000  -0.00002   0.00005   0.00003  -3.13112
    D8        1.10069   0.00000  -0.00002   0.00003   0.00002   1.10071
    D9       -1.00029   0.00000  -0.00006   0.00005  -0.00001  -1.00030
   D10        1.09352   0.00000  -0.00052  -0.00007  -0.00059   1.09293
   D11       -1.00249  -0.00001  -0.00051  -0.00008  -0.00059  -1.00309
   D12       -3.09268  -0.00001  -0.00054  -0.00007  -0.00062  -3.09330
   D13       -1.00158   0.00000  -0.00052  -0.00007  -0.00059  -1.00216
   D14       -3.09759   0.00000  -0.00051  -0.00008  -0.00059  -3.09818
   D15        1.09540   0.00000  -0.00054  -0.00008  -0.00061   1.09479
   D16       -3.01778   0.00001  -0.00052  -0.00005  -0.00057  -3.01835
   D17        1.16939   0.00000  -0.00052  -0.00006  -0.00058   1.16881
   D18       -0.92080   0.00001  -0.00054  -0.00005  -0.00060  -0.92140
   D19        2.08762   0.00000   0.00003   0.00001   0.00004   2.08766
   D20       -1.06020   0.00000   0.00007   0.00006   0.00013  -1.06007
   D21       -2.04278   0.00000  -0.00001   0.00002   0.00001  -2.04277
   D22        1.09258   0.00000   0.00003   0.00007   0.00010   1.09268
   D23       -0.04803   0.00000   0.00000   0.00001   0.00001  -0.04802
   D24        3.08733   0.00000   0.00003   0.00006   0.00010   3.08743
   D25        1.01613   0.00000   0.00005  -0.00004   0.00002   1.01614
   D26       -1.13523   0.00000   0.00006  -0.00005   0.00000  -1.13522
   D27        3.06618   0.00000   0.00004  -0.00002   0.00002   3.06620
   D28       -1.11238   0.00000   0.00006  -0.00004   0.00002  -1.11237
   D29        3.01945   0.00000   0.00006  -0.00005   0.00000   3.01945
   D30        0.93766   0.00000   0.00005  -0.00003   0.00002   0.93768
   D31        3.11103   0.00000   0.00006  -0.00003   0.00002   3.11105
   D32        0.95967   0.00000   0.00006  -0.00005   0.00001   0.95968
   D33       -1.12211   0.00000   0.00005  -0.00002   0.00002  -1.12208
   D34        0.75136   0.00000  -0.00015   0.00005  -0.00010   0.75126
   D35       -2.42493   0.00000  -0.00017   0.00001  -0.00015  -2.42508
   D36        2.94799   0.00000  -0.00015   0.00007  -0.00007   2.94792
   D37       -0.22829   0.00000  -0.00017   0.00004  -0.00013  -0.22842
   D38       -1.34139   0.00000  -0.00013   0.00004  -0.00009  -1.34148
   D39        1.76551   0.00000  -0.00015   0.00001  -0.00015   1.76537
   D40        2.77463   0.00000   0.00005   0.00014   0.00019   2.77482
   D41        0.72452   0.00000   0.00009   0.00013   0.00022   0.72474
   D42       -1.29600   0.00000   0.00011   0.00014   0.00024  -1.29576
   D43        0.56273   0.00000   0.00005   0.00011   0.00017   0.56289
   D44       -1.48738   0.00000   0.00009   0.00010   0.00019  -1.48719
   D45        2.77528   0.00000   0.00011   0.00011   0.00022   2.77550
   D46       -1.40549   0.00000   0.00005   0.00012   0.00018  -1.40531
   D47        2.82759   0.00000   0.00009   0.00011   0.00021   2.82779
   D48        0.80706   0.00000   0.00010   0.00012   0.00023   0.80729
   D49       -0.04055   0.00000   0.00005   0.00000   0.00005  -0.04050
   D50        3.13486   0.00000   0.00008   0.00003   0.00011   3.13496
   D51        1.09555   0.00000  -0.00008  -0.00004  -0.00012   1.09542
   D52       -2.14598   0.00000  -0.00006  -0.00012  -0.00018  -2.14616
   D53       -3.09023   0.00000  -0.00011  -0.00003  -0.00014  -3.09036
   D54       -0.04856   0.00000  -0.00008  -0.00012  -0.00019  -0.04876
   D55       -1.08998   0.00000  -0.00009  -0.00001  -0.00010  -1.09008
   D56        1.95169   0.00000  -0.00006  -0.00009  -0.00016   1.95153
   D57       -2.93281   0.00000   0.00003   0.00038   0.00041  -2.93240
   D58        1.16668   0.00000   0.00022   0.00055   0.00077   1.16746
   D59        0.13383   0.00000   0.00004   0.00032   0.00036   0.13418
   D60       -2.04987   0.00000   0.00023   0.00049   0.00072  -2.04914
   D61       -0.52041   0.00000   0.00014   0.00054   0.00068  -0.51974
   D62        1.62392   0.00000   0.00011   0.00046   0.00057   1.62450
   D63       -2.69302   0.00000   0.00032   0.00069   0.00101  -2.69201
   D64       -0.54869   0.00000   0.00029   0.00062   0.00091  -0.54778
   D65        2.42080   0.00000   0.00011   0.00016   0.00027   2.42107
   D66       -1.72736   0.00000   0.00009   0.00008   0.00017  -1.72719
   D67       -0.64669   0.00000   0.00010   0.00022   0.00033  -0.64637
   D68        1.48834   0.00000   0.00008   0.00014   0.00022   1.48856
   D69        0.20508   0.00000  -0.00009  -0.00016  -0.00025   0.20482
   D70        2.40702   0.00000  -0.00007  -0.00023  -0.00031   2.40671
   D71       -0.14174   0.00000  -0.00011   0.00005  -0.00006  -0.14180
   D72       -3.01260   0.00000   0.00026  -0.00015   0.00010  -3.01249
   D73       -2.95121   0.00000  -0.00002  -0.00015  -0.00016  -2.95138
   D74       -0.04184  -0.00001  -0.00034   0.00000  -0.00034  -0.04218
   D75        0.18425   0.00000   0.00002  -0.00010  -0.00007   0.18417
   D76        3.09362   0.00000  -0.00031   0.00005  -0.00025   3.09337
         Item               Value     Threshold  Converged?
 Maximum Force            0.000019     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.001769     0.001800     YES
 RMS     Displacement     0.000331     0.001200     YES
 Predicted change in Energy=-1.396437D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5203         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0832         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0829         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0839         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.085          -DE/DX =    0.0                 !
 ! R6    R(2,28)                 1.4895         -DE/DX =    0.0                 !
 ! R7    R(2,29)                 1.5144         -DE/DX =    0.0                 !
 ! R8    R(7,8)                  1.5229         -DE/DX =    0.0                 !
 ! R9    R(7,9)                  1.0849         -DE/DX =    0.0                 !
 ! R10   R(7,10)                 1.0849         -DE/DX =    0.0                 !
 ! R11   R(7,11)                 1.0833         -DE/DX =    0.0                 !
 ! R12   R(8,12)                 1.5195         -DE/DX =    0.0                 !
 ! R13   R(8,13)                 1.4706         -DE/DX =    0.0                 !
 ! R14   R(8,14)                 1.0868         -DE/DX =    0.0                 !
 ! R15   R(12,15)                1.3121         -DE/DX =    0.0                 !
 ! R16   R(12,17)                1.2026         -DE/DX =    0.0                 !
 ! R17   R(13,18)                2.0381         -DE/DX =    0.0                 !
 ! R18   R(13,23)                1.0109         -DE/DX =    0.0                 !
 ! R19   R(13,24)                1.0088         -DE/DX =    0.0                 !
 ! R20   R(15,16)                0.956          -DE/DX =    0.0                 !
 ! R21   R(18,19)                2.2618         -DE/DX =    0.0                 !
 ! R22   R(18,20)                2.0782         -DE/DX =    0.0                 !
 ! R23   R(18,21)                2.0815         -DE/DX =    0.0                 !
 ! R24   R(20,26)                0.9564         -DE/DX =    0.0                 !
 ! R25   R(20,27)                0.9559         -DE/DX =    0.0                 !
 ! R26   R(21,22)                0.9557         -DE/DX =    0.0                 !
 ! R27   R(21,25)                0.9596         -DE/DX =    0.0                 !
 ! R28   R(25,31)                2.02           -DE/DX =    0.0                 !
 ! R29   R(28,33)                1.0148         -DE/DX =    0.0                 !
 ! R30   R(28,34)                1.0156         -DE/DX =    0.0                 !
 ! R31   R(28,35)                1.0154         -DE/DX =    0.0                 !
 ! R32   R(29,30)                1.1971         -DE/DX =    0.0                 !
 ! R33   R(29,31)                1.3151         -DE/DX =    0.0                 !
 ! R34   R(31,32)                0.9579         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              109.6142         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              110.346          -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.4653         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              107.3881         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              109.3174         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              108.6123         -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              110.5342         -DE/DX =    0.0                 !
 ! A8    A(1,2,28)             110.5113         -DE/DX =    0.0                 !
 ! A9    A(1,2,29)             113.867          -DE/DX =    0.0                 !
 ! A10   A(6,2,28)             106.4122         -DE/DX =    0.0                 !
 ! A11   A(6,2,29)             108.2413         -DE/DX =    0.0                 !
 ! A12   A(28,2,29)            106.9392         -DE/DX =    0.0                 !
 ! A13   A(8,7,9)              111.381          -DE/DX =    0.0                 !
 ! A14   A(8,7,10)             112.0115         -DE/DX =    0.0                 !
 ! A15   A(8,7,11)             109.1465         -DE/DX =    0.0                 !
 ! A16   A(9,7,10)             108.6789         -DE/DX =    0.0                 !
 ! A17   A(9,7,11)             108.7019         -DE/DX =    0.0                 !
 ! A18   A(10,7,11)            106.7663         -DE/DX =    0.0                 !
 ! A19   A(7,8,12)             114.1062         -DE/DX =    0.0                 !
 ! A20   A(7,8,13)             112.6197         -DE/DX =    0.0                 !
 ! A21   A(7,8,14)             109.4322         -DE/DX =    0.0                 !
 ! A22   A(12,8,13)            107.7617         -DE/DX =    0.0                 !
 ! A23   A(12,8,14)            105.1321         -DE/DX =    0.0                 !
 ! A24   A(13,8,14)            107.3223         -DE/DX =    0.0                 !
 ! A25   A(8,12,15)            118.3136         -DE/DX =    0.0                 !
 ! A26   A(8,12,17)            122.0618         -DE/DX =    0.0                 !
 ! A27   A(15,12,17)           119.595          -DE/DX =    0.0                 !
 ! A28   A(8,13,18)            114.2787         -DE/DX =    0.0                 !
 ! A29   A(8,13,23)            109.6923         -DE/DX =    0.0                 !
 ! A30   A(8,13,24)            109.3092         -DE/DX =    0.0                 !
 ! A31   A(18,13,23)           104.9065         -DE/DX =    0.0                 !
 ! A32   A(18,13,24)           112.2721         -DE/DX =    0.0                 !
 ! A33   A(23,13,24)           105.9528         -DE/DX =    0.0                 !
 ! A34   A(12,15,16)           113.1794         -DE/DX =    0.0                 !
 ! A35   A(13,18,20)            88.8897         -DE/DX =    0.0                 !
 ! A36   A(13,18,21)            87.2197         -DE/DX =    0.0                 !
 ! A37   A(19,18,20)            90.7551         -DE/DX =    0.0                 !
 ! A38   A(19,18,21)            93.5511         -DE/DX =    0.0                 !
 ! A39   A(18,20,26)           110.917          -DE/DX =    0.0                 !
 ! A40   A(18,20,27)           119.8833         -DE/DX =    0.0                 !
 ! A41   A(26,20,27)           106.7388         -DE/DX =    0.0                 !
 ! A42   A(18,21,22)           113.8145         -DE/DX =    0.0                 !
 ! A43   A(18,21,25)           113.4271         -DE/DX =    0.0                 !
 ! A44   A(22,21,25)           106.7606         -DE/DX =    0.0                 !
 ! A45   A(21,25,31)           148.2677         -DE/DX =    0.0                 !
 ! A46   A(2,28,33)            110.6781         -DE/DX =    0.0                 !
 ! A47   A(2,28,34)            111.7935         -DE/DX =    0.0                 !
 ! A48   A(2,28,35)            111.739          -DE/DX =    0.0                 !
 ! A49   A(33,28,34)           107.7266         -DE/DX =    0.0                 !
 ! A50   A(33,28,35)           107.7989         -DE/DX =    0.0                 !
 ! A51   A(34,28,35)           106.8935         -DE/DX =    0.0                 !
 ! A52   A(2,29,30)            121.977          -DE/DX =    0.0                 !
 ! A53   A(2,29,31)            117.5911         -DE/DX =    0.0                 !
 ! A54   A(30,29,31)           120.431          -DE/DX =    0.0                 !
 ! A55   A(25,31,29)           114.1764         -DE/DX =    0.0                 !
 ! A56   A(25,31,32)           128.9045         -DE/DX =    0.0                 !
 ! A57   A(29,31,32)           115.2692         -DE/DX =    0.0                 !
 ! A58   L(13,18,19,21,-1)     180.7708         -DE/DX =    0.0                 !
 ! A59   L(20,18,21,19,-1)     184.3062         -DE/DX =    0.0                 !
 ! A60   L(13,18,19,21,-2)     175.7543         -DE/DX =    0.0                 !
 ! A61   L(20,18,21,19,-2)     174.579          -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)             59.4351         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,28)           -58.0984         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,29)          -178.4756         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)            -58.6323         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,28)          -176.1658         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,29)            63.457          -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)           -179.4016         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,28)            63.0649         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,29)           -57.3123         -DE/DX =    0.0                 !
 ! D10   D(1,2,28,33)           62.6543         -DE/DX =    0.0                 !
 ! D11   D(1,2,28,34)          -57.4386         -DE/DX =    0.0                 !
 ! D12   D(1,2,28,35)         -177.1977         -DE/DX =    0.0                 !
 ! D13   D(6,2,28,33)          -57.386          -DE/DX =    0.0                 !
 ! D14   D(6,2,28,34)         -177.4789         -DE/DX =    0.0                 !
 ! D15   D(6,2,28,35)           62.762          -DE/DX =    0.0                 !
 ! D16   D(29,2,28,33)        -172.906          -DE/DX =    0.0                 !
 ! D17   D(29,2,28,34)          67.0011         -DE/DX =    0.0                 !
 ! D18   D(29,2,28,35)         -52.758          -DE/DX =    0.0                 !
 ! D19   D(1,2,29,30)          119.6119         -DE/DX =    0.0                 !
 ! D20   D(1,2,29,31)          -60.7452         -DE/DX =    0.0                 !
 ! D21   D(6,2,29,30)         -117.0427         -DE/DX =    0.0                 !
 ! D22   D(6,2,29,31)           62.6002         -DE/DX =    0.0                 !
 ! D23   D(28,2,29,30)          -2.7518         -DE/DX =    0.0                 !
 ! D24   D(28,2,29,31)         176.8911         -DE/DX =    0.0                 !
 ! D25   D(9,7,8,12)            58.2199         -DE/DX =    0.0                 !
 ! D26   D(9,7,8,13)           -65.0437         -DE/DX =    0.0                 !
 ! D27   D(9,7,8,14)           175.679          -DE/DX =    0.0                 !
 ! D28   D(10,7,8,12)          -63.7349         -DE/DX =    0.0                 !
 ! D29   D(10,7,8,13)          173.0015         -DE/DX =    0.0                 !
 ! D30   D(10,7,8,14)           53.7242         -DE/DX =    0.0                 !
 ! D31   D(11,7,8,12)          178.2487         -DE/DX =    0.0                 !
 ! D32   D(11,7,8,13)           54.9851         -DE/DX =    0.0                 !
 ! D33   D(11,7,8,14)          -64.2921         -DE/DX =    0.0                 !
 ! D34   D(7,8,12,15)           43.0495         -DE/DX =    0.0                 !
 ! D35   D(7,8,12,17)         -138.9381         -DE/DX =    0.0                 !
 ! D36   D(13,8,12,15)         168.9077         -DE/DX =    0.0                 !
 ! D37   D(13,8,12,17)         -13.08           -DE/DX =    0.0                 !
 ! D38   D(14,8,12,15)         -76.8559         -DE/DX =    0.0                 !
 ! D39   D(14,8,12,17)         101.1565         -DE/DX =    0.0                 !
 ! D40   D(7,8,13,18)          158.9743         -DE/DX =    0.0                 !
 ! D41   D(7,8,13,23)           41.5118         -DE/DX =    0.0                 !
 ! D42   D(7,8,13,24)          -74.2556         -DE/DX =    0.0                 !
 ! D43   D(12,8,13,18)          32.2419         -DE/DX =    0.0                 !
 ! D44   D(12,8,13,23)         -85.2207         -DE/DX =    0.0                 !
 ! D45   D(12,8,13,24)         159.0119         -DE/DX =    0.0                 !
 ! D46   D(14,8,13,18)         -80.5287         -DE/DX =    0.0                 !
 ! D47   D(14,8,13,23)         162.0087         -DE/DX =    0.0                 !
 ! D48   D(14,8,13,24)          46.2413         -DE/DX =    0.0                 !
 ! D49   D(8,12,15,16)          -2.3232         -DE/DX =    0.0                 !
 ! D50   D(17,12,15,16)        179.614          -DE/DX =    0.0                 !
 ! D51   D(8,13,18,20)          62.7702         -DE/DX =    0.0                 !
 ! D52   D(8,13,18,21)        -122.9554         -DE/DX =    0.0                 !
 ! D53   D(23,13,18,20)       -177.0569         -DE/DX =    0.0                 !
 ! D54   D(23,13,18,21)         -2.7824         -DE/DX =    0.0                 !
 ! D55   D(24,13,18,20)        -62.4511         -DE/DX =    0.0                 !
 ! D56   D(24,13,18,21)        111.8234         -DE/DX =    0.0                 !
 ! D57   D(13,18,20,26)       -168.0377         -DE/DX =    0.0                 !
 ! D58   D(13,18,20,27)         66.846          -DE/DX =    0.0                 !
 ! D59   D(19,18,20,26)          7.6677         -DE/DX =    0.0                 !
 ! D60   D(19,18,20,27)       -117.4487         -DE/DX =    0.0                 !
 ! D61   D(26,20,21,22)        -29.8174         -DE/DX =    0.0                 !
 ! D62   D(26,20,21,25)         93.0439         -DE/DX =    0.0                 !
 ! D63   D(27,20,21,22)       -154.2988         -DE/DX =    0.0                 !
 ! D64   D(27,20,21,25)        -31.4375         -DE/DX =    0.0                 !
 ! D65   D(13,18,21,22)        138.7016         -DE/DX =    0.0                 !
 ! D66   D(13,18,21,25)        -98.9702         -DE/DX =    0.0                 !
 ! D67   D(19,18,21,22)        -37.0527         -DE/DX =    0.0                 !
 ! D68   D(19,18,21,25)         85.2755         -DE/DX =    0.0                 !
 ! D69   D(18,21,25,31)         11.7501         -DE/DX =    0.0                 !
 ! D70   D(22,21,25,31)        137.9121         -DE/DX =    0.0                 !
 ! D71   D(21,25,31,29)         -8.1208         -DE/DX =    0.0                 !
 ! D72   D(21,25,31,32)       -172.609          -DE/DX =    0.0                 !
 ! D73   D(2,29,31,25)        -169.0921         -DE/DX =    0.0                 !
 ! D74   D(2,29,31,32)          -2.3974         -DE/DX =    0.0                 !
 ! D75   D(30,29,31,25)         10.5565         -DE/DX =    0.0                 !
 ! D76   D(30,29,31,32)        177.2512         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    5       0.287 Angstoms.
 Leave Link  103 at Fri Mar  5 03:36:42 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.867277    1.506296   -0.468941
      2          6           0       -4.107003    0.360333    0.179169
      3          1           0       -5.851339    1.587728   -0.023554
      4          1           0       -5.005233    1.316387   -1.526091
      5          1           0       -4.341878    2.447117   -0.352152
      6          1           0       -4.640531   -0.574791    0.044348
      7          6           0        3.102383    2.880173   -0.475116
      8          6           0        2.508676    1.670122    0.233736
      9          1           0        3.246161    2.687647   -1.533082
     10          1           0        4.052214    3.178417   -0.044006
     11          1           0        2.430335    3.722439   -0.363524
     12          6           0        3.344887    0.407274    0.111677
     13          7           0        1.148988    1.354315   -0.229041
     14          1           0        2.449363    1.869102    1.300508
     15          8           0        4.645075    0.505198    0.258529
     16          1           0        4.941337    1.403224    0.398722
     17          8           0        2.848227   -0.671346   -0.078456
     18         29           0        0.562557   -0.562616    0.139035
     19         17           0        0.076351   -2.731931    0.555601
     20          8           0        0.736585   -0.182169    2.174682
     21          8           0        0.231909   -0.747113   -1.907691
     22          1           0        0.519860   -1.582693   -2.271320
     23          1           0        1.099662    1.452950   -1.233948
     24          1           0        0.502691    2.030963    0.148036
     25          1           0       -0.688550   -0.639455   -2.156689
     26          1           0        0.691826   -0.993743    2.678787
     27          1           0        0.142352    0.436757    2.596017
     28          7           0       -3.995656    0.573188    1.649189
     29          6           0       -2.698795    0.183041   -0.348900
     30          8           0       -1.739450    0.272267    0.361470
     31          8           0       -2.557304   -0.082986   -1.628997
     32          1           0       -3.374531   -0.178348   -2.119600
     33          1           0       -4.914213    0.583013    2.080439
     34          1           0       -3.541293    1.454444    1.869230
     35          1           0       -3.451269   -0.158866    2.095023
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520294   0.000000
     3  H    1.083226   2.142499   0.000000
     4  H    1.082895   2.151458   1.745605   0.000000
     5  H    1.083895   2.166134   1.767766   1.759750   0.000000
     6  H    2.155412   1.085028   2.479345   2.485124   3.062407
     7  C    8.087215   7.665045   9.057784   8.323666   7.457860
     8  C    7.411159   6.744311   8.364379   7.725345   6.919327
     9  H    8.267760   7.900456   9.287249   8.364563   7.683150
    10  H    9.084816   8.635058  10.030507   9.364886   8.431521
    11  H    7.627421   7.371232   8.559130   7.901160   6.891259
    12  C    8.305697   7.452343   9.272665   8.557644   7.966333
    13  N    6.022964   5.364707   7.007231   6.289533   5.599910
    14  H    7.536299   6.820536   8.410348   7.991630   7.013298
    15  O    9.592510   8.753636  10.555858   9.847403   9.214625
    16  H    9.847455   9.110888  10.802509  10.131471   9.371852
    17  O    8.026432   7.036047   8.988264   8.229434   7.842024
    18  Cu   5.842357   4.760067   6.766719   6.107667   5.775227
    19  Cl   6.591791   5.215768   7.357470   6.822376   6.867845
    20  O    6.422066   5.266566   7.166974   6.993559   6.252106
    21  O    5.757564   4.940402   6.782872   5.641924   5.791574
    22  H    6.466194   5.584631   7.462988   6.283844   6.599930
    23  H    6.016016   5.504550   7.056886   6.113407   5.601455
    24  H    5.430699   4.903188   6.371782   5.800910   4.888070
    25  H    4.991442   4.259299   6.013734   4.780871   5.111760
    26  H    6.860176   5.577667   7.535227   7.448100   6.809133
    27  H    5.969444   4.889173   6.641627   6.653056   5.730756
    28  N    2.473235   1.489518   2.696464   3.413795   2.763484
    29  C    2.543173   1.514378   3.466631   2.826643   2.797459
    30  O    3.463483   2.376194   4.334318   3.913875   3.465814
    31  O    3.034389   2.422305   4.027331   2.821559   3.349098
    32  H    2.791234   2.472049   3.694186   2.290344   3.309486
    33  H    2.711825   2.077499   2.512856   3.681465   3.117684
    34  H    2.688489   2.091271   2.989433   3.700052   2.561421
    35  H    3.369237   2.090467   3.646820   4.207570   3.684155
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.494665   0.000000
     8  C    7.495777   1.522886   0.000000
     9  H    8.679384   1.084910   2.168153   0.000000
    10  H    9.468802   1.084890   2.175915   1.762930   0.000000
    11  H    8.284304   1.083288   2.138893   1.761883   1.740271
    12  C    8.045861   2.553109   1.519517   2.813375   2.864225
    13  N    6.108578   2.490892   1.470594   2.806498   3.433701
    14  H    7.603758   2.145121   1.086791   3.055182   2.468028
    15  O    9.350654   2.925516   2.433487   3.151177   2.754834
    16  H    9.790317   2.515298   2.452813   2.873192   2.034173
    17  O    7.490388   3.582627   2.386468   3.682000   4.033788
    18  Cu   5.203964   4.322117   2.963354   4.534525   5.119233
    19  Cl   5.211872   6.458712   5.039630   6.616806   7.148373
    20  O    5.797055   4.690029   3.215364   5.318019   5.216274
    21  O    5.251745   4.842426   3.951253   4.585153   5.786004
    22  H    5.745244   5.460123   4.561962   5.119914   6.332979
    23  H    6.220578   2.573651   2.046113   2.494276   3.620878
    24  H    5.766580   2.804973   2.039982   3.283903   3.735324
    25  H    4.524036   5.439360   4.611999   5.190419   6.443169
    26  H    5.962367   5.546630   4.046652   6.149561   6.009387
    27  H    5.514545   4.915681   3.563853   5.634678   5.456505
    28  N    2.075870   7.759961   6.746340   8.187899   8.626838
    29  C    2.121154   6.398758   5.446892   6.558798   7.391980
    30  O    3.038807   5.562768   4.474024   5.854887   6.492572
    31  O    2.716945   6.491826   5.675149   6.431626   7.538878
    32  H    2.538227   7.349101   6.600542   7.238196   8.410262
    33  H    2.358194   8.722018   7.726021   9.169445   9.573202
    34  H    2.942161   7.187982   6.270844   7.691947   8.018348
    35  H    2.406784   7.667576   6.506192   8.131503   8.486175
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471677   0.000000
    13  N    2.695913   2.415563   0.000000
    14  H    2.490829   2.086198   2.072558   0.000000
    15  O    3.955081   1.312114   3.630612   2.786952   0.000000
    16  H    3.502129   1.903408   3.844266   2.690761   0.955968
    17  O    4.422809   1.202598   2.648281   2.917963   2.174045
    18  Cu   4.701368   2.946658   2.038139   3.289727   4.221546
    19  Cl   6.931445   4.553571   4.296932   5.230255   5.607182
    20  O    4.955527   3.377377   2.882489   2.811672   4.406859
    21  O    5.214827   3.886012   2.841637   4.696192   5.073148
    22  H    5.952649   4.197549   3.632179   5.328773   5.270372
    23  H    2.771084   2.818719   1.010940   2.901437   3.961776
    24  H    2.615071   3.273494   1.008830   2.268021   4.415825
    25  H    5.654114   4.744443   3.326785   5.300147   5.965824
    26  H    5.875410   3.948624   3.765347   3.631042   4.871616
    27  H    4.978901   4.053275   3.136268   3.008696   5.073760
    28  N    7.433852   7.501669   5.532203   6.583254   8.752187
    29  C    6.231816   6.065352   4.023889   5.662762   7.375986
    30  O    5.460441   5.092259   3.140479   4.580155   6.389601
    31  O    6.399940   6.173019   4.214536   6.120405   7.468800
    32  H    7.210853   7.104373   5.136681   7.057402   8.392664
    33  H    8.352924   8.492328   6.533836   7.515621   9.731669
    34  H    6.766782   7.183664   5.139212   6.031860   8.397144
    35  H    7.463394   7.102247   5.371532   6.289782   8.328533
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985405   0.000000
    18  Cu   4.806836   2.298567   0.000000
    19  Cl   6.386877   3.511601   2.261824   0.000000
    20  O    4.831919   3.126493   2.078193   3.091702   0.000000
    21  O    5.667645   3.193269   2.081455   3.167255   4.152064
    22  H    5.966094   3.325733   2.617669   3.083655   4.666409
    23  H    4.174511   2.984170   2.497213   4.665070   3.797920
    24  H    4.489819   3.585430   2.594286   4.799274   3.009976
    25  H    6.511397   4.102300   2.615630   3.509991   4.582673
    26  H    5.385395   3.515166   2.579326   2.812121   0.956440
    27  H    5.365857   3.962632   2.685531   3.769381   0.955879
    28  N    9.062144   7.167451   4.934362   5.357330   4.820872
    29  C    7.772991   5.618948   3.380903   4.125120   4.278280
    30  O    6.775940   4.704330   2.458809   3.515682   3.102418
    31  O    7.908861   5.654212   3.617944   4.327299   5.032645
    32  H    8.831589   6.567498   4.555190   5.058267   5.944926
    33  H   10.031589   8.154123   5.922544   6.182209   5.703148
    34  H    8.609298   7.009881   4.889140   5.686712   4.590429
    35  H    8.703642   6.683584   4.483270   4.629750   4.188676
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955687   0.000000
    23  H    2.459106   3.259976   0.000000
    24  H    3.466561   4.348803   1.612561   0.000000
    25  H    0.959601   1.537236   2.902984   3.723163   0.000000
    26  H    4.616073   4.987985   4.632723   3.948331   5.041109
    27  H    4.657569   5.283148   4.076483   2.943458   4.943363
    28  N    5.680395   6.356736   5.920196   4.961219   5.185765
    29  C    3.447323   4.144062   4.101738   3.729782   2.825895
    30  O    3.174032   3.934074   3.464091   2.857580   2.876934
    31  O    2.880702   3.482907   3.986047   4.121917   2.019990
    32  H    3.657158   4.142642   4.843957   5.005604   2.725525
    33  H    6.645072   7.290901   6.921607   5.930732   6.107692
    34  H    5.774862   6.546855   5.582847   4.432684   5.360091
    35  H    5.471156   6.071417   5.864382   4.921373   5.093195
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534634   0.000000
    28  N    5.048547   4.247141   0.000000
    29  C    4.695532   4.099881   2.413799   0.000000
    30  O    3.589406   2.925992   2.615194   1.197051   0.000000
    31  O    5.472050   5.040735   3.639495   1.315080   2.181066
    32  H    6.342290   5.914715   3.892861   1.929403   3.005370
    33  H    5.854216   5.084885   1.014801   3.312061   3.623608
    34  H    4.956641   3.890134   1.015616   2.691908   2.630118
    35  H    4.266501   3.676938   1.015396   2.579899   2.474148
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957937   0.000000
    33  H    4.445052   4.537689   0.000000
    34  H    3.945822   4.313303   1.639790   0.000000
    35  H    3.830569   4.215367   1.640366   1.631519   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.17D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.815962   -1.683543   -0.273748
      2          6           0        4.088313   -0.428631    0.181244
      3          1           0        5.795102   -1.723672    0.187828
      4          1           0        4.964311   -1.664794   -1.346270
      5          1           0        4.261480   -2.578730   -0.016808
      6          1           0        4.650826    0.457881   -0.092547
      7          6           0       -3.191942   -2.805277   -0.138690
      8          6           0       -2.564562   -1.517673    0.378662
      9          1           0       -3.325109   -2.775737   -1.214991
     10          1           0       -4.152348   -3.004498    0.324901
     11          1           0       -2.546509   -3.639383    0.108689
     12          6           0       -3.361148   -0.265081    0.054019
     13          7           0       -1.193819   -1.318166   -0.115209
     14          1           0       -2.516055   -1.549715    1.463897
     15          8           0       -4.664358   -0.300433    0.202471
     16          1           0       -4.988605   -1.156497    0.477958
     17          8           0       -2.830849    0.755587   -0.297068
     18         29           0       -0.550559    0.614507   -0.044505
     19         17           0        0.000043    2.806888    0.033920
     20          8           0       -0.745094    0.561120    2.023874
     21          8           0       -0.205432    0.468063   -2.091917
     22          1           0       -0.466051    1.244947   -2.583716
     23          1           0       -1.143127   -1.573551   -1.092045
     24          1           0       -0.570216   -1.946632    0.368412
     25          1           0        0.712381    0.295755   -2.312743
     26          1           0       -0.677708    1.439629    2.395971
     27          1           0       -0.171957   -0.001920    2.541758
     28          7           0        3.964046   -0.406510    1.665405
     29          6           0        2.688529   -0.294190   -0.380779
     30          8           0        1.723792   -0.243254    0.326058
     31          8           0        2.560876   -0.226748   -1.687910
     32          1           0        3.382786   -0.233188   -2.179913
     33          1           0        4.879968   -0.376202    2.101280
     34          1           0        3.481937   -1.228902    2.015716
     35          1           0        3.440389    0.401835    1.986950
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6006146      0.2193020      0.1951237
 Leave Link  202 at Fri Mar  5 03:36:42 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38676-102.75381 -39.75958 -34.84459 -34.83102
 Alpha  occ. eigenvalues --  -34.80300 -19.78701 -19.76390 -19.74402 -19.73937
 Alpha  occ. eigenvalues --  -19.73265 -19.71130 -14.95528 -14.85935 -10.79441
 Alpha  occ. eigenvalues --  -10.76833 -10.70783 -10.67157 -10.61876 -10.60226
 Alpha  occ. eigenvalues --   -9.83057  -7.48125  -7.47792  -7.47789  -4.78921
 Alpha  occ. eigenvalues --   -3.25134  -3.22484  -3.16931  -1.32667  -1.30408
 Alpha  occ. eigenvalues --   -1.23632  -1.21800  -1.21377  -1.21193  -1.17235
 Alpha  occ. eigenvalues --   -1.08823  -0.94758  -0.90474  -0.87437  -0.82253
 Alpha  occ. eigenvalues --   -0.79874  -0.78093  -0.75567  -0.72367  -0.69677
 Alpha  occ. eigenvalues --   -0.68252  -0.67963  -0.67068  -0.65615  -0.65254
 Alpha  occ. eigenvalues --   -0.63754  -0.62158  -0.60842  -0.60318  -0.59273
 Alpha  occ. eigenvalues --   -0.58732  -0.57931  -0.57329  -0.56162  -0.55484
 Alpha  occ. eigenvalues --   -0.54872  -0.54452  -0.53357  -0.52779  -0.51091
 Alpha  occ. eigenvalues --   -0.50786  -0.50470  -0.50226  -0.48606  -0.48405
 Alpha  occ. eigenvalues --   -0.47320  -0.46765  -0.45892  -0.45398  -0.43383
 Alpha  occ. eigenvalues --   -0.42235  -0.40941  -0.39750  -0.36610  -0.34928
 Alpha  occ. eigenvalues --   -0.34912
 Alpha virt. eigenvalues --   -0.01377  -0.00523   0.00678   0.00776   0.01344
 Alpha virt. eigenvalues --    0.02202   0.02520   0.02914   0.03404   0.04075
 Alpha virt. eigenvalues --    0.04524   0.04876   0.05105   0.05570   0.06002
 Alpha virt. eigenvalues --    0.06328   0.06993   0.07470   0.07787   0.08013
 Alpha virt. eigenvalues --    0.08617   0.08795   0.08962   0.09446   0.09871
 Alpha virt. eigenvalues --    0.10632   0.10965   0.11366   0.11708   0.12302
 Alpha virt. eigenvalues --    0.12724   0.13088   0.13122   0.13343   0.13608
 Alpha virt. eigenvalues --    0.13906   0.14113   0.14298   0.14809   0.15079
 Alpha virt. eigenvalues --    0.15484   0.15588   0.15948   0.16058   0.16365
 Alpha virt. eigenvalues --    0.16554   0.16868   0.17396   0.18006   0.18058
 Alpha virt. eigenvalues --    0.18576   0.18617   0.18835   0.19570   0.19791
 Alpha virt. eigenvalues --    0.20011   0.20317   0.20555   0.21590   0.21801
 Alpha virt. eigenvalues --    0.22062   0.22140   0.22458   0.23101   0.23975
 Alpha virt. eigenvalues --    0.24330   0.24648   0.25292   0.25511   0.25929
 Alpha virt. eigenvalues --    0.26441   0.26968   0.27158   0.27640   0.27811
 Alpha virt. eigenvalues --    0.27926   0.28448   0.28757   0.29105   0.29478
 Alpha virt. eigenvalues --    0.30131   0.30680   0.31092   0.31191   0.31592
 Alpha virt. eigenvalues --    0.32327   0.32892   0.33157   0.33529   0.34169
 Alpha virt. eigenvalues --    0.34469   0.34635   0.35210   0.35967   0.36115
 Alpha virt. eigenvalues --    0.36965   0.37049   0.38055   0.38577   0.38823
 Alpha virt. eigenvalues --    0.39625   0.40190   0.40984   0.41356   0.41794
 Alpha virt. eigenvalues --    0.42421   0.42558   0.43654   0.44191   0.45599
 Alpha virt. eigenvalues --    0.45762   0.46511   0.48039   0.48355   0.48548
 Alpha virt. eigenvalues --    0.48686   0.49175   0.50286   0.51085   0.51290
 Alpha virt. eigenvalues --    0.51871   0.52701   0.53997   0.55375   0.56440
 Alpha virt. eigenvalues --    0.56883   0.57091   0.57713   0.58644   0.59479
 Alpha virt. eigenvalues --    0.59922   0.60875   0.61289   0.62147   0.62556
 Alpha virt. eigenvalues --    0.63196   0.64926   0.66122   0.66849   0.67092
 Alpha virt. eigenvalues --    0.68224   0.68594   0.68898   0.69281   0.70087
 Alpha virt. eigenvalues --    0.71502   0.71658   0.72898   0.73511   0.73738
 Alpha virt. eigenvalues --    0.74607   0.75314   0.76041   0.76515   0.77334
 Alpha virt. eigenvalues --    0.78615   0.79262   0.79957   0.81676   0.82082
 Alpha virt. eigenvalues --    0.83522   0.84017   0.85420   0.86903   0.87194
 Alpha virt. eigenvalues --    0.89562   0.92027   0.94095   0.94403   0.95817
 Alpha virt. eigenvalues --    0.98433   1.00116   1.01208   1.02016   1.02544
 Alpha virt. eigenvalues --    1.03700   1.05229   1.05575   1.06485   1.09460
 Alpha virt. eigenvalues --    1.10659   1.12395   1.12955   1.13922   1.14405
 Alpha virt. eigenvalues --    1.15478   1.16439   1.16837   1.17662   1.18372
 Alpha virt. eigenvalues --    1.20335   1.20932   1.22740   1.23010   1.23977
 Alpha virt. eigenvalues --    1.25324   1.25858   1.26554   1.27429   1.29164
 Alpha virt. eigenvalues --    1.29871   1.31061   1.32297   1.33759   1.35524
 Alpha virt. eigenvalues --    1.36921   1.38336   1.39972   1.40863   1.41716
 Alpha virt. eigenvalues --    1.43259   1.45919   1.47969   1.48349   1.49527
 Alpha virt. eigenvalues --    1.49723   1.51183   1.52954   1.53306   1.53972
 Alpha virt. eigenvalues --    1.55148   1.56071   1.56543   1.57063   1.58691
 Alpha virt. eigenvalues --    1.60452   1.62513   1.63084   1.63669   1.64902
 Alpha virt. eigenvalues --    1.67088   1.68191   1.69319   1.69950   1.71176
 Alpha virt. eigenvalues --    1.71546   1.72231   1.73689   1.74167   1.74597
 Alpha virt. eigenvalues --    1.76703   1.77015   1.78124   1.79362   1.80714
 Alpha virt. eigenvalues --    1.82166   1.82650   1.83073   1.83987   1.85368
 Alpha virt. eigenvalues --    1.86235   1.88032   1.88310   1.89845   1.90464
 Alpha virt. eigenvalues --    1.91461   1.92694   1.94190   1.95324   1.96527
 Alpha virt. eigenvalues --    1.97497   1.98990   2.00674   2.02711   2.03204
 Alpha virt. eigenvalues --    2.05533   2.06516   2.06838   2.08504   2.10354
 Alpha virt. eigenvalues --    2.12177   2.13773   2.15752   2.17315   2.18032
 Alpha virt. eigenvalues --    2.19912   2.20310   2.20943   2.21553   2.22414
 Alpha virt. eigenvalues --    2.23811   2.25639   2.26994   2.28384   2.31035
 Alpha virt. eigenvalues --    2.31744   2.34867   2.37714   2.38152   2.38776
 Alpha virt. eigenvalues --    2.40138   2.42133   2.45341   2.47549   2.50697
 Alpha virt. eigenvalues --    2.51204   2.52218   2.58132   2.58859   2.59260
 Alpha virt. eigenvalues --    2.60082   2.61307   2.62354   2.63893   2.65275
 Alpha virt. eigenvalues --    2.65656   2.66328   2.68186   2.68782   2.70258
 Alpha virt. eigenvalues --    2.70720   2.72246   2.73058   2.75673   2.76402
 Alpha virt. eigenvalues --    2.77631   2.78464   2.79276   2.79931   2.80771
 Alpha virt. eigenvalues --    2.81422   2.83084   2.86530   2.87431   2.87450
 Alpha virt. eigenvalues --    2.90717   2.92821   2.96254   2.97021   2.98758
 Alpha virt. eigenvalues --    3.00889   3.01484   3.03889   3.05569   3.06304
 Alpha virt. eigenvalues --    3.06626   3.10278   3.11168   3.12605   3.13827
 Alpha virt. eigenvalues --    3.14674   3.17192   3.18849   3.21245   3.21956
 Alpha virt. eigenvalues --    3.23336   3.24409   3.26309   3.26474   3.27346
 Alpha virt. eigenvalues --    3.29790   3.32362   3.36107   3.40210   3.41796
 Alpha virt. eigenvalues --    3.42859   3.43629   3.44362   3.46819   3.49188
 Alpha virt. eigenvalues --    3.51032   3.66940   3.67785   3.68178   3.69935
 Alpha virt. eigenvalues --    3.82265   3.82499   3.82893   3.86238   3.93177
 Alpha virt. eigenvalues --    3.94409   3.94755   3.95162   3.95843   3.99936
 Alpha virt. eigenvalues --    4.02315   4.03436   4.03567   4.05269   4.06657
 Alpha virt. eigenvalues --    4.08513   4.09833   4.12652   4.15030   4.16413
 Alpha virt. eigenvalues --    4.17128   4.19724   4.24391   4.28152   4.36775
 Alpha virt. eigenvalues --    4.37562   4.49875   4.80273   4.82626   4.87755
 Alpha virt. eigenvalues --    4.93752   4.98601   5.15538   5.17356   5.24461
 Alpha virt. eigenvalues --    5.25197   5.27539   5.29855   5.46207   5.49148
 Alpha virt. eigenvalues --    5.57901   5.60308   5.65462   5.69089   5.83138
 Alpha virt. eigenvalues --    5.84131   5.84779   5.87088   6.10118   6.13150
 Alpha virt. eigenvalues --    7.62423   7.62629   7.65594   7.74679   7.79985
 Alpha virt. eigenvalues --   10.08416  10.12802  10.17751  10.29285  24.17269
 Alpha virt. eigenvalues --   24.21043  24.24884  24.25800  24.37244  24.38741
 Alpha virt. eigenvalues --   26.34595  26.37099  26.83810  32.91447  36.02222
 Alpha virt. eigenvalues --   36.10659  43.71803  43.75468  43.84129  50.45427
 Alpha virt. eigenvalues --   50.47824  50.51239  50.54002  50.59928  50.62397
 Alpha virt. eigenvalues --  185.45232 217.13609 982.24103
  Beta  occ. eigenvalues -- -325.38670-102.75321 -39.72981 -34.80470 -34.80023
  Beta  occ. eigenvalues --  -34.79468 -19.78701 -19.76390 -19.74239 -19.73773
  Beta  occ. eigenvalues --  -19.73264 -19.71124 -14.95528 -14.85726 -10.79442
  Beta  occ. eigenvalues --  -10.76831 -10.70783 -10.67163 -10.61876 -10.60219
  Beta  occ. eigenvalues --   -9.82997  -7.47920  -7.47759  -7.47755  -4.72281
  Beta  occ. eigenvalues --   -3.14753  -3.13980  -3.13339  -1.32667  -1.30404
  Beta  occ. eigenvalues --   -1.23630  -1.21506  -1.21198  -1.20989  -1.17235
  Beta  occ. eigenvalues --   -1.08491  -0.94758  -0.90361  -0.86930  -0.82252
  Beta  occ. eigenvalues --   -0.79853  -0.78092  -0.75544  -0.72364  -0.69676
  Beta  occ. eigenvalues --   -0.68126  -0.67840  -0.66840  -0.65580  -0.63735
  Beta  occ. eigenvalues --   -0.62006  -0.60616  -0.60316  -0.59102  -0.58001
  Beta  occ. eigenvalues --   -0.57887  -0.57022  -0.55091  -0.54509  -0.53472
  Beta  occ. eigenvalues --   -0.52787  -0.52219  -0.51792  -0.50909  -0.50832
  Beta  occ. eigenvalues --   -0.50341  -0.50073  -0.48462  -0.48318  -0.47004
  Beta  occ. eigenvalues --   -0.46113  -0.45827  -0.45179  -0.43665  -0.43143
  Beta  occ. eigenvalues --   -0.41421  -0.39421  -0.38365  -0.34749  -0.34734
  Beta virt. eigenvalues --   -0.04514  -0.01286  -0.00515   0.00682   0.00784
  Beta virt. eigenvalues --    0.01364   0.02232   0.02535   0.02920   0.03413
  Beta virt. eigenvalues --    0.04155   0.04546   0.04907   0.05114   0.05592
  Beta virt. eigenvalues --    0.06006   0.06333   0.07006   0.07501   0.07799
  Beta virt. eigenvalues --    0.08067   0.08621   0.08805   0.08976   0.09470
  Beta virt. eigenvalues --    0.09879   0.10648   0.10994   0.11373   0.11721
  Beta virt. eigenvalues --    0.12319   0.12734   0.13104   0.13192   0.13379
  Beta virt. eigenvalues --    0.13616   0.13918   0.14139   0.14381   0.14835
  Beta virt. eigenvalues --    0.15135   0.15498   0.15618   0.15958   0.16101
  Beta virt. eigenvalues --    0.16449   0.16572   0.16877   0.17434   0.18039
  Beta virt. eigenvalues --    0.18088   0.18599   0.18681   0.18845   0.19603
  Beta virt. eigenvalues --    0.19823   0.20020   0.20326   0.20580   0.21615
  Beta virt. eigenvalues --    0.21839   0.22088   0.22166   0.22493   0.23131
  Beta virt. eigenvalues --    0.24005   0.24350   0.24683   0.25305   0.25542
  Beta virt. eigenvalues --    0.25971   0.26481   0.27004   0.27210   0.27687
  Beta virt. eigenvalues --    0.27831   0.27961   0.28476   0.28775   0.29128
  Beta virt. eigenvalues --    0.29545   0.30147   0.30735   0.31124   0.31206
  Beta virt. eigenvalues --    0.31632   0.32358   0.32947   0.33203   0.33550
  Beta virt. eigenvalues --    0.34194   0.34506   0.34667   0.35276   0.36047
  Beta virt. eigenvalues --    0.36145   0.37012   0.37174   0.38205   0.38624
  Beta virt. eigenvalues --    0.38833   0.39711   0.40316   0.41030   0.41379
  Beta virt. eigenvalues --    0.41820   0.42437   0.42605   0.43687   0.44250
  Beta virt. eigenvalues --    0.45655   0.45816   0.46553   0.48106   0.48437
  Beta virt. eigenvalues --    0.48621   0.48711   0.49256   0.50306   0.51136
  Beta virt. eigenvalues --    0.51369   0.51935   0.52924   0.54089   0.55425
  Beta virt. eigenvalues --    0.56496   0.56914   0.57149   0.57742   0.58720
  Beta virt. eigenvalues --    0.59505   0.59975   0.60894   0.61324   0.62199
  Beta virt. eigenvalues --    0.62582   0.63229   0.64947   0.66142   0.66876
  Beta virt. eigenvalues --    0.67115   0.68243   0.68620   0.68938   0.69304
  Beta virt. eigenvalues --    0.70113   0.71542   0.71673   0.72924   0.73565
  Beta virt. eigenvalues --    0.73749   0.74662   0.75415   0.76056   0.76540
  Beta virt. eigenvalues --    0.77372   0.78677   0.79324   0.80006   0.81722
  Beta virt. eigenvalues --    0.82119   0.83562   0.84114   0.85498   0.86933
  Beta virt. eigenvalues --    0.87232   0.90194   0.92363   0.94486   0.94599
  Beta virt. eigenvalues --    0.95937   0.98548   1.00174   1.01269   1.02107
  Beta virt. eigenvalues --    1.02658   1.03784   1.05260   1.05654   1.06738
  Beta virt. eigenvalues --    1.09558   1.10708   1.12451   1.13045   1.14180
  Beta virt. eigenvalues --    1.14558   1.15526   1.16545   1.16973   1.17749
  Beta virt. eigenvalues --    1.18569   1.20393   1.20960   1.22756   1.23056
  Beta virt. eigenvalues --    1.24038   1.25403   1.25916   1.26590   1.27496
  Beta virt. eigenvalues --    1.29262   1.29972   1.31145   1.32407   1.33837
  Beta virt. eigenvalues --    1.35627   1.36966   1.38499   1.40107   1.40926
  Beta virt. eigenvalues --    1.41763   1.43444   1.45984   1.48038   1.48417
  Beta virt. eigenvalues --    1.49537   1.49744   1.51222   1.52982   1.53315
  Beta virt. eigenvalues --    1.53995   1.55158   1.56079   1.56569   1.57104
  Beta virt. eigenvalues --    1.58721   1.60578   1.62573   1.63164   1.63938
  Beta virt. eigenvalues --    1.65063   1.67184   1.68212   1.69357   1.69998
  Beta virt. eigenvalues --    1.71293   1.71612   1.72283   1.73914   1.74198
  Beta virt. eigenvalues --    1.74735   1.76729   1.77267   1.78694   1.79395
  Beta virt. eigenvalues --    1.80904   1.82245   1.82752   1.83111   1.84075
  Beta virt. eigenvalues --    1.85377   1.86496   1.88184   1.88389   1.90178
  Beta virt. eigenvalues --    1.90586   1.91491   1.92764   1.94289   1.95604
  Beta virt. eigenvalues --    1.96630   1.97542   1.99223   2.01093   2.02931
  Beta virt. eigenvalues --    2.03312   2.05837   2.06687   2.07243   2.08621
  Beta virt. eigenvalues --    2.10455   2.12209   2.13890   2.15870   2.17826
  Beta virt. eigenvalues --    2.18154   2.20033   2.20377   2.21125   2.21993
  Beta virt. eigenvalues --    2.22453   2.24275   2.26211   2.27495   2.28860
  Beta virt. eigenvalues --    2.31402   2.32779   2.35366   2.38134   2.38553
  Beta virt. eigenvalues --    2.39226   2.40240   2.42795   2.45581   2.47657
  Beta virt. eigenvalues --    2.50728   2.51379   2.52479   2.58236   2.58911
  Beta virt. eigenvalues --    2.59270   2.60108   2.61339   2.62753   2.63960
  Beta virt. eigenvalues --    2.65322   2.65667   2.66412   2.68243   2.68807
  Beta virt. eigenvalues --    2.70325   2.70775   2.72304   2.73161   2.75684
  Beta virt. eigenvalues --    2.76711   2.77657   2.78491   2.79339   2.79983
  Beta virt. eigenvalues --    2.80782   2.81549   2.83088   2.86590   2.87470
  Beta virt. eigenvalues --    2.87644   2.90735   2.92837   2.96305   2.97042
  Beta virt. eigenvalues --    2.98862   3.00918   3.01519   3.03921   3.05604
  Beta virt. eigenvalues --    3.06319   3.06631   3.10290   3.11174   3.12650
  Beta virt. eigenvalues --    3.13933   3.14784   3.17253   3.18854   3.21369
  Beta virt. eigenvalues --    3.22397   3.23473   3.24465   3.26447   3.26618
  Beta virt. eigenvalues --    3.27508   3.29944   3.32364   3.36178   3.40240
  Beta virt. eigenvalues --    3.41863   3.42953   3.43764   3.44457   3.46885
  Beta virt. eigenvalues --    3.49195   3.51059   3.66961   3.67789   3.68191
  Beta virt. eigenvalues --    3.70051   3.82352   3.82737   3.83102   3.86538
  Beta virt. eigenvalues --    3.93306   3.94553   3.94899   3.95848   3.95999
  Beta virt. eigenvalues --    4.00247   4.03696   4.04862   4.05601   4.06280
  Beta virt. eigenvalues --    4.08409   4.10408   4.11103   4.15525   4.16390
  Beta virt. eigenvalues --    4.16573   4.17861   4.21167   4.25344   4.29571
  Beta virt. eigenvalues --    4.37034   4.37602   4.50204   4.80273   4.82627
  Beta virt. eigenvalues --    4.87878   4.93754   4.98706   5.15542   5.17357
  Beta virt. eigenvalues --    5.24636   5.25330   5.27642   5.29959   5.46237
  Beta virt. eigenvalues --    5.49175   5.57905   5.60404   5.65706   5.69258
  Beta virt. eigenvalues --    5.83162   5.84183   5.84842   5.87167   6.10123
  Beta virt. eigenvalues --    6.13166   7.63683   7.64630   7.67578   7.82162
  Beta virt. eigenvalues --    7.85775  10.08529  10.16781  10.21265  10.30922
  Beta virt. eigenvalues --   24.17269  24.21040  24.24883  24.25801  24.37244
  Beta virt. eigenvalues --   24.38747  26.34625  26.37129  26.83953  32.94345
  Beta virt. eigenvalues --   36.02222  36.10836  43.74836  43.78158  43.85414
  Beta virt. eigenvalues --   50.45430  50.47831  50.51368  50.54132  50.59933
  Beta virt. eigenvalues --   50.62402 185.46254 217.13653 982.24296
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.825773  -0.565253   0.396420   0.419082   0.305814  -0.063868
     2  C   -0.565253  11.964494   0.026718  -0.077751   0.187781   0.533193
     3  H    0.396420   0.026718   0.500457  -0.015011  -0.039293  -0.011750
     4  H    0.419082  -0.077751  -0.015011   0.509114  -0.042557  -0.007777
     5  H    0.305814   0.187781  -0.039293  -0.042557   0.497896   0.009993
     6  H   -0.063868   0.533193  -0.011750  -0.007777   0.009993   0.379898
     7  C    0.000684  -0.004734  -0.000020   0.000087  -0.000341  -0.000037
     8  C    0.003594   0.020256   0.000382  -0.000321  -0.000371  -0.000450
     9  H   -0.000042   0.000358   0.000000   0.000004   0.000000  -0.000006
    10  H    0.000001  -0.000225  -0.000004   0.000003   0.000011   0.000007
    11  H    0.000315   0.000428   0.000029  -0.000021  -0.000064   0.000004
    12  C   -0.000988   0.000779   0.000016  -0.000084   0.000079  -0.000066
    13  N    0.000240  -0.010682   0.000090  -0.000533  -0.001181  -0.000032
    14  H    0.000092  -0.001422  -0.000015   0.000013   0.000107  -0.000010
    15  O    0.000000  -0.000052   0.000000   0.000000  -0.000003  -0.000001
    16  H    0.000008   0.000069   0.000002  -0.000002  -0.000007  -0.000004
    17  O   -0.000004  -0.001150  -0.000001  -0.000006  -0.000005  -0.000001
    18  Cu  -0.026914  -0.168118  -0.005585   0.000365   0.010100  -0.004978
    19  Cl   0.002303  -0.051268   0.000097   0.000051   0.000196   0.005586
    20  O    0.001290  -0.004789   0.000079  -0.000038  -0.000071   0.000029
    21  O   -0.002636   0.011736   0.000020   0.000099   0.000005   0.000420
    22  H    0.000079   0.010423   0.000116  -0.000076  -0.000095   0.000436
    23  H    0.001220   0.003325   0.000162  -0.000338  -0.000317  -0.000040
    24  H   -0.004408  -0.005482  -0.000236   0.000526  -0.000195  -0.000394
    25  H    0.002613  -0.037624  -0.000223   0.001635  -0.000873  -0.001203
    26  H    0.001159  -0.002003   0.000074  -0.000014  -0.000188  -0.000409
    27  H   -0.000281   0.013519   0.000118  -0.000091   0.000060   0.000157
    28  N   -0.027409  -0.397900  -0.021199   0.033060  -0.034997  -0.032877
    29  C    0.142070  -4.599477  -0.042918  -0.010662  -0.111094  -0.122040
    30  O    0.007908  -0.371523  -0.007873  -0.000509   0.011701   0.007122
    31  O    0.059209   0.013996  -0.000572   0.010635  -0.005325  -0.002562
    32  H   -0.008923  -0.038384   0.003435   0.001257  -0.001874  -0.008077
    33  H    0.009859  -0.038474  -0.004836   0.000687   0.003276  -0.000937
    34  H    0.013814   0.010918   0.002518  -0.000760  -0.006997  -0.002061
    35  H    0.009351  -0.037252   0.003921  -0.001337  -0.000499  -0.008379
               7          8          9         10         11         12
     1  C    0.000684   0.003594  -0.000042   0.000001   0.000315  -0.000988
     2  C   -0.004734   0.020256   0.000358  -0.000225   0.000428   0.000779
     3  H   -0.000020   0.000382   0.000000  -0.000004   0.000029   0.000016
     4  H    0.000087  -0.000321   0.000004   0.000003  -0.000021  -0.000084
     5  H   -0.000341  -0.000371   0.000000   0.000011  -0.000064   0.000079
     6  H   -0.000037  -0.000450  -0.000006   0.000007   0.000004  -0.000066
     7  C    6.199577  -0.569670   0.297266   0.457593   0.401901  -0.168261
     8  C   -0.569670   8.455794   0.094690  -0.150688  -0.035736  -1.008375
     9  H    0.297266   0.094690   0.508433  -0.026773  -0.038730  -0.045236
    10  H    0.457593  -0.150688  -0.026773   0.537416  -0.032800   0.029305
    11  H    0.401901  -0.035736  -0.038730  -0.032800   0.527744   0.004309
    12  C   -0.168261  -1.008375  -0.045236   0.029305   0.004309   6.416546
    13  N   -0.068240  -0.442208  -0.000955   0.036000  -0.028834   0.155598
    14  H   -0.008380   0.466998   0.002686  -0.010621  -0.002929  -0.089941
    15  O    0.004403  -0.015087  -0.002519   0.001935  -0.001146   0.220010
    16  H    0.010228   0.010362  -0.005331   0.001963   0.005434  -0.002172
    17  O    0.025374  -0.042411   0.001660  -0.002030  -0.001961   0.322102
    18  Cu   0.020214  -0.755724   0.001819   0.003312   0.010888  -0.082326
    19  Cl   0.008534  -0.074947  -0.000352  -0.000001   0.001432   0.039262
    20  O   -0.005535   0.044744  -0.000690   0.000054  -0.000106   0.009645
    21  O   -0.006315   0.087188  -0.000505  -0.000209   0.000405  -0.013147
    22  H   -0.001826   0.002601   0.000189  -0.000071   0.000199  -0.000301
    23  H   -0.005264   0.028675  -0.003606  -0.003302   0.002566   0.015985
    24  H    0.005634  -0.035147   0.005861  -0.003264  -0.005605  -0.009135
    25  H    0.001443  -0.008814  -0.000108   0.000141  -0.000067   0.005826
    26  H    0.003398   0.007999   0.000007  -0.000279   0.000183   0.000937
    27  H    0.000998   0.024552   0.000155  -0.000062   0.000237  -0.008568
    28  N    0.000340   0.000871  -0.000010   0.000014  -0.000073  -0.001161
    29  C    0.007994   0.035457  -0.000003  -0.000144   0.001250  -0.014042
    30  O   -0.000848   0.016727   0.000201   0.000004  -0.000569  -0.007845
    31  O   -0.000039   0.002553   0.000005  -0.000004   0.000061   0.000041
    32  H    0.000032   0.002197   0.000011  -0.000017   0.000059  -0.000060
    33  H    0.000020  -0.000177   0.000001   0.000002  -0.000009  -0.000093
    34  H    0.000207   0.000433  -0.000021  -0.000012   0.000095   0.000130
    35  H   -0.000015   0.001443   0.000003  -0.000006   0.000016  -0.000029
              13         14         15         16         17         18
     1  C    0.000240   0.000092   0.000000   0.000008  -0.000004  -0.026914
     2  C   -0.010682  -0.001422  -0.000052   0.000069  -0.001150  -0.168118
     3  H    0.000090  -0.000015   0.000000   0.000002  -0.000001  -0.005585
     4  H   -0.000533   0.000013   0.000000  -0.000002  -0.000006   0.000365
     5  H   -0.001181   0.000107  -0.000003  -0.000007  -0.000005   0.010100
     6  H   -0.000032  -0.000010  -0.000001  -0.000004  -0.000001  -0.004978
     7  C   -0.068240  -0.008380   0.004403   0.010228   0.025374   0.020214
     8  C   -0.442208   0.466998  -0.015087   0.010362  -0.042411  -0.755724
     9  H   -0.000955   0.002686  -0.002519  -0.005331   0.001660   0.001819
    10  H    0.036000  -0.010621   0.001935   0.001963  -0.002030   0.003312
    11  H   -0.028834  -0.002929  -0.001146   0.005434  -0.001961   0.010888
    12  C    0.155598  -0.089941   0.220010  -0.002172   0.322102  -0.082326
    13  N    7.138396  -0.067499  -0.004905   0.007206   0.015576  -0.427939
    14  H   -0.067499   0.403976  -0.006705  -0.008250  -0.005363   0.022129
    15  O   -0.004905  -0.006705   7.800504   0.236157  -0.078679   0.001334
    16  H    0.007206  -0.008250   0.236157   0.440075   0.005025  -0.016267
    17  O    0.015576  -0.005363  -0.078679   0.005025   7.983667   0.135566
    18  Cu  -0.427939   0.022129   0.001334  -0.016267   0.135566  30.670169
    19  Cl  -0.069058   0.000098   0.000275   0.000657  -0.032665  -0.478282
    20  O   -0.042388   0.004400  -0.001150  -0.000169  -0.010579   0.091647
    21  O   -0.038504   0.000651  -0.000067   0.000306  -0.010325   0.055600
    22  H    0.002671  -0.000207  -0.000171   0.000111  -0.004121  -0.021596
    23  H    0.342942   0.003514  -0.004480   0.002558  -0.009833  -0.069693
    24  H    0.355675  -0.000367   0.001452  -0.000082   0.001457   0.052626
    25  H    0.000080  -0.000099   0.000233  -0.000080   0.001405  -0.005014
    26  H    0.002631   0.000330   0.000342   0.000458  -0.004674  -0.015077
    27  H    0.023193  -0.003376   0.000085   0.000197   0.002602  -0.071401
    28  N   -0.000725   0.000347   0.000004  -0.000006  -0.000002  -0.003767
    29  C    0.016377  -0.000180  -0.000076   0.000119  -0.000031  -0.206453
    30  O    0.000593   0.001052   0.000118   0.000031   0.004336   0.104721
    31  O   -0.001574   0.000042  -0.000001   0.000012   0.000193   0.033997
    32  H    0.001002  -0.000025  -0.000003   0.000012  -0.000060  -0.015709
    33  H   -0.000087   0.000005   0.000001  -0.000002  -0.000009   0.002372
    34  H    0.000414   0.000120  -0.000005   0.000008   0.000007  -0.004715
    35  H   -0.000253   0.000196  -0.000001   0.000008   0.000053  -0.008873
              19         20         21         22         23         24
     1  C    0.002303   0.001290  -0.002636   0.000079   0.001220  -0.004408
     2  C   -0.051268  -0.004789   0.011736   0.010423   0.003325  -0.005482
     3  H    0.000097   0.000079   0.000020   0.000116   0.000162  -0.000236
     4  H    0.000051  -0.000038   0.000099  -0.000076  -0.000338   0.000526
     5  H    0.000196  -0.000071   0.000005  -0.000095  -0.000317  -0.000195
     6  H    0.005586   0.000029   0.000420   0.000436  -0.000040  -0.000394
     7  C    0.008534  -0.005535  -0.006315  -0.001826  -0.005264   0.005634
     8  C   -0.074947   0.044744   0.087188   0.002601   0.028675  -0.035147
     9  H   -0.000352  -0.000690  -0.000505   0.000189  -0.003606   0.005861
    10  H   -0.000001   0.000054  -0.000209  -0.000071  -0.003302  -0.003264
    11  H    0.001432  -0.000106   0.000405   0.000199   0.002566  -0.005605
    12  C    0.039262   0.009645  -0.013147  -0.000301   0.015985  -0.009135
    13  N   -0.069058  -0.042388  -0.038504   0.002671   0.342942   0.355675
    14  H    0.000098   0.004400   0.000651  -0.000207   0.003514  -0.000367
    15  O    0.000275  -0.001150  -0.000067  -0.000171  -0.004480   0.001452
    16  H    0.000657  -0.000169   0.000306   0.000111   0.002558  -0.000082
    17  O   -0.032665  -0.010579  -0.010325  -0.004121  -0.009833   0.001457
    18  Cu  -0.478282   0.091647   0.055600  -0.021596  -0.069693   0.052626
    19  Cl  18.240237  -0.015164  -0.049358   0.037857   0.000123  -0.012002
    20  O   -0.015164   7.678623   0.011958   0.001006   0.002274  -0.001277
    21  O   -0.049358   0.011958   7.744218   0.302000   0.001935  -0.001475
    22  H    0.037857   0.001006   0.302000   0.365555  -0.000107  -0.000677
    23  H    0.000123   0.002274   0.001935  -0.000107   0.371343  -0.020493
    24  H   -0.012002  -0.001277  -0.001475  -0.000677  -0.020493   0.369646
    25  H    0.002078   0.000712   0.317207  -0.022346  -0.003657   0.000732
    26  H    0.021954   0.323350   0.001664  -0.000628   0.001257   0.001273
    27  H    0.003988   0.335896   0.000987   0.000396   0.001030  -0.005278
    28  N   -0.000688   0.001276  -0.000797  -0.000376  -0.000200   0.000636
    29  C    0.139390   0.024368   0.019105   0.005303   0.005958  -0.007964
    30  O   -0.023606  -0.029803  -0.023499  -0.000662  -0.004431   0.005872
    31  O    0.000196   0.000343   0.005863  -0.001341  -0.002257  -0.003528
    32  H    0.000453   0.000442  -0.002742   0.000205   0.001284   0.000314
    33  H   -0.000335  -0.000002  -0.000072  -0.000066  -0.000077   0.000009
    34  H   -0.000118  -0.000070   0.000175   0.000031   0.000442  -0.000902
    35  H    0.006163   0.000398   0.000345   0.000012   0.000185  -0.000206
              25         26         27         28         29         30
     1  C    0.002613   0.001159  -0.000281  -0.027409   0.142070   0.007908
     2  C   -0.037624  -0.002003   0.013519  -0.397900  -4.599477  -0.371523
     3  H   -0.000223   0.000074   0.000118  -0.021199  -0.042918  -0.007873
     4  H    0.001635  -0.000014  -0.000091   0.033060  -0.010662  -0.000509
     5  H   -0.000873  -0.000188   0.000060  -0.034997  -0.111094   0.011701
     6  H   -0.001203  -0.000409   0.000157  -0.032877  -0.122040   0.007122
     7  C    0.001443   0.003398   0.000998   0.000340   0.007994  -0.000848
     8  C   -0.008814   0.007999   0.024552   0.000871   0.035457   0.016727
     9  H   -0.000108   0.000007   0.000155  -0.000010  -0.000003   0.000201
    10  H    0.000141  -0.000279  -0.000062   0.000014  -0.000144   0.000004
    11  H   -0.000067   0.000183   0.000237  -0.000073   0.001250  -0.000569
    12  C    0.005826   0.000937  -0.008568  -0.001161  -0.014042  -0.007845
    13  N    0.000080   0.002631   0.023193  -0.000725   0.016377   0.000593
    14  H   -0.000099   0.000330  -0.003376   0.000347  -0.000180   0.001052
    15  O    0.000233   0.000342   0.000085   0.000004  -0.000076   0.000118
    16  H   -0.000080   0.000458   0.000197  -0.000006   0.000119   0.000031
    17  O    0.001405  -0.004674   0.002602  -0.000002  -0.000031   0.004336
    18  Cu  -0.005014  -0.015077  -0.071401  -0.003767  -0.206453   0.104721
    19  Cl   0.002078   0.021954   0.003988  -0.000688   0.139390  -0.023606
    20  O    0.000712   0.323350   0.335896   0.001276   0.024368  -0.029803
    21  O    0.317207   0.001664   0.000987  -0.000797   0.019105  -0.023499
    22  H   -0.022346  -0.000628   0.000396  -0.000376   0.005303  -0.000662
    23  H   -0.003657   0.001257   0.001030  -0.000200   0.005958  -0.004431
    24  H    0.000732   0.001273  -0.005278   0.000636  -0.007964   0.005872
    25  H    0.334351   0.000296  -0.000776   0.002935   0.022958   0.000885
    26  H    0.000296   0.365405  -0.030162   0.000380   0.006360  -0.000562
    27  H   -0.000776  -0.030162   0.372119  -0.003135  -0.004262   0.000082
    28  N    0.002935   0.000380  -0.003135   6.468481   0.163136  -0.000997
    29  C    0.022958   0.006360  -0.004262   0.163136   9.777422   0.441246
    30  O    0.000885  -0.000562   0.000082  -0.000997   0.441246   8.126960
    31  O   -0.000604   0.000395  -0.000201   0.020431   0.084352  -0.100666
    32  H   -0.000375   0.000311   0.000156  -0.001192   0.102982   0.006816
    33  H    0.000049  -0.000049   0.000096   0.325466   0.025303   0.006722
    34  H    0.000098   0.000674  -0.000984   0.337738   0.009884  -0.006730
    35  H    0.000389   0.001189  -0.001113   0.316335   0.054553  -0.010037
              31         32         33         34         35
     1  C    0.059209  -0.008923   0.009859   0.013814   0.009351
     2  C    0.013996  -0.038384  -0.038474   0.010918  -0.037252
     3  H   -0.000572   0.003435  -0.004836   0.002518   0.003921
     4  H    0.010635   0.001257   0.000687  -0.000760  -0.001337
     5  H   -0.005325  -0.001874   0.003276  -0.006997  -0.000499
     6  H   -0.002562  -0.008077  -0.000937  -0.002061  -0.008379
     7  C   -0.000039   0.000032   0.000020   0.000207  -0.000015
     8  C    0.002553   0.002197  -0.000177   0.000433   0.001443
     9  H    0.000005   0.000011   0.000001  -0.000021   0.000003
    10  H   -0.000004  -0.000017   0.000002  -0.000012  -0.000006
    11  H    0.000061   0.000059  -0.000009   0.000095   0.000016
    12  C    0.000041  -0.000060  -0.000093   0.000130  -0.000029
    13  N   -0.001574   0.001002  -0.000087   0.000414  -0.000253
    14  H    0.000042  -0.000025   0.000005   0.000120   0.000196
    15  O   -0.000001  -0.000003   0.000001  -0.000005  -0.000001
    16  H    0.000012   0.000012  -0.000002   0.000008   0.000008
    17  O    0.000193  -0.000060  -0.000009   0.000007   0.000053
    18  Cu   0.033997  -0.015709   0.002372  -0.004715  -0.008873
    19  Cl   0.000196   0.000453  -0.000335  -0.000118   0.006163
    20  O    0.000343   0.000442  -0.000002  -0.000070   0.000398
    21  O    0.005863  -0.002742  -0.000072   0.000175   0.000345
    22  H   -0.001341   0.000205  -0.000066   0.000031   0.000012
    23  H   -0.002257   0.001284  -0.000077   0.000442   0.000185
    24  H   -0.003528   0.000314   0.000009  -0.000902  -0.000206
    25  H   -0.000604  -0.000375   0.000049   0.000098   0.000389
    26  H    0.000395   0.000311  -0.000049   0.000674   0.001189
    27  H   -0.000201   0.000156   0.000096  -0.000984  -0.001113
    28  N    0.020431  -0.001192   0.325466   0.337738   0.316335
    29  C    0.084352   0.102982   0.025303   0.009884   0.054553
    30  O   -0.100666   0.006816   0.006722  -0.006730  -0.010037
    31  O    7.896604   0.191515   0.003536  -0.002823  -0.002360
    32  H    0.191515   0.430946  -0.001670   0.000999   0.002552
    33  H    0.003536  -0.001670   0.310320  -0.011560  -0.010106
    34  H   -0.002823   0.000999  -0.011560   0.301940  -0.015688
    35  H   -0.002360   0.002552  -0.010106  -0.015688   0.340019
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.000903  -0.000447   0.000139  -0.000020  -0.000158   0.000065
     2  C   -0.000447  -0.020349  -0.001034   0.000302   0.000455  -0.000395
     3  H    0.000139  -0.001034  -0.000258   0.000037   0.000098  -0.000099
     4  H   -0.000020   0.000302   0.000037  -0.000075  -0.000030   0.000027
     5  H   -0.000158   0.000455   0.000098  -0.000030  -0.000089   0.000078
     6  H    0.000065  -0.000395  -0.000099   0.000027   0.000078  -0.000092
     7  C    0.000003   0.000022   0.000001   0.000000   0.000007   0.000004
     8  C    0.000047  -0.000240  -0.000004   0.000017  -0.000029  -0.000040
     9  H   -0.000001  -0.000010   0.000000   0.000000   0.000000   0.000000
    10  H    0.000002   0.000007   0.000000   0.000000   0.000000   0.000000
    11  H   -0.000013  -0.000023  -0.000002   0.000000   0.000006   0.000000
    12  C    0.000038   0.000335   0.000007  -0.000005  -0.000004   0.000014
    13  N    0.000396   0.002318   0.000048   0.000017  -0.000024   0.000000
    14  H   -0.000006  -0.000026  -0.000001   0.000000   0.000000   0.000001
    15  O    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  O    0.000002   0.000001   0.000000   0.000000   0.000000  -0.000002
    18  Cu   0.000429   0.001515   0.000156  -0.000034  -0.000138   0.000162
    19  Cl  -0.000258  -0.000699  -0.000017  -0.000024   0.000057   0.000197
    20  O   -0.000050  -0.000332  -0.000012   0.000001  -0.000002  -0.000039
    21  O   -0.000116  -0.000376  -0.000018   0.000012  -0.000005  -0.000076
    22  H   -0.000023  -0.000070  -0.000004  -0.000002   0.000006  -0.000002
    23  H   -0.000001   0.000036  -0.000001   0.000003   0.000007  -0.000003
    24  H    0.000025  -0.000196   0.000007  -0.000002  -0.000025   0.000007
    25  H    0.000048   0.000393   0.000009  -0.000030   0.000012   0.000043
    26  H   -0.000012  -0.000093  -0.000004   0.000001   0.000004   0.000000
    27  H    0.000005   0.000110   0.000004   0.000001   0.000003   0.000010
    28  N    0.000153   0.001554  -0.000003  -0.000003  -0.000028  -0.000113
    29  C    0.000997   0.018984   0.001007  -0.000224  -0.000169   0.000128
    30  O    0.000096  -0.001009   0.000041  -0.000045  -0.000076   0.000090
    31  O   -0.000171   0.000206  -0.000020   0.000060   0.000032   0.000012
    32  H   -0.000183  -0.000712  -0.000049   0.000032   0.000025  -0.000005
    33  H   -0.000052  -0.000046   0.000039  -0.000001  -0.000012   0.000059
    34  H   -0.000027  -0.000172  -0.000027  -0.000003   0.000001  -0.000018
    35  H   -0.000092  -0.000116  -0.000047  -0.000004   0.000020   0.000003
               7          8          9         10         11         12
     1  C    0.000003   0.000047  -0.000001   0.000002  -0.000013   0.000038
     2  C    0.000022  -0.000240  -0.000010   0.000007  -0.000023   0.000335
     3  H    0.000001  -0.000004   0.000000   0.000000  -0.000002   0.000007
     4  H    0.000000   0.000017   0.000000   0.000000   0.000000  -0.000005
     5  H    0.000007  -0.000029   0.000000   0.000000   0.000006  -0.000004
     6  H    0.000004  -0.000040   0.000000   0.000000   0.000000   0.000014
     7  C    0.009729  -0.013566   0.000208  -0.001891   0.001479   0.002573
     8  C   -0.013566   0.018916  -0.000605   0.002202  -0.002274   0.003275
     9  H    0.000208  -0.000605  -0.000103  -0.000027   0.000073   0.000362
    10  H   -0.001891   0.002202  -0.000027   0.001030  -0.000103  -0.000382
    11  H    0.001479  -0.002274   0.000073  -0.000103   0.000142   0.000588
    12  C    0.002573   0.003275   0.000362  -0.000382   0.000588  -0.009877
    13  N    0.000121  -0.016092   0.000300  -0.000731   0.000711  -0.006595
    14  H    0.000406   0.000015  -0.000025   0.000099  -0.000024   0.000219
    15  O   -0.000779   0.000237  -0.000026   0.000054  -0.000039   0.001213
    16  H    0.000668  -0.000973   0.000017  -0.000139   0.000042   0.000133
    17  O   -0.000861   0.002374  -0.000025   0.000037  -0.000019  -0.000528
    18  Cu   0.005370  -0.007972  -0.000159   0.000496  -0.000266   0.004505
    19  Cl   0.001828  -0.010640   0.000012  -0.000010   0.000098   0.009212
    20  O   -0.001592   0.009729  -0.000023   0.000091  -0.000198  -0.001467
    21  O   -0.001592   0.007149  -0.000050   0.000045  -0.000155  -0.001730
    22  H    0.000187  -0.000680   0.000003   0.000004   0.000001   0.000628
    23  H    0.000239   0.000672  -0.000029  -0.000025   0.000009  -0.000223
    24  H   -0.001178   0.003576  -0.000039   0.000074  -0.000200  -0.000544
    25  H    0.000267  -0.000755   0.000008  -0.000007   0.000032   0.000165
    26  H    0.000013  -0.000491  -0.000003   0.000008  -0.000010   0.000634
    27  H    0.000254  -0.001977   0.000006  -0.000028   0.000061   0.000306
    28  N   -0.000001  -0.000022   0.000001  -0.000001   0.000004  -0.000033
    29  C   -0.000123   0.000429  -0.000020   0.000040  -0.000114   0.001371
    30  O   -0.000215   0.000377  -0.000002   0.000000  -0.000006  -0.000044
    31  O    0.000028  -0.000207   0.000001  -0.000001   0.000006   0.000026
    32  H    0.000009  -0.000077   0.000000   0.000000   0.000000   0.000043
    33  H    0.000000  -0.000008   0.000000   0.000000   0.000001  -0.000001
    34  H   -0.000004   0.000041   0.000000   0.000000  -0.000002  -0.000007
    35  H    0.000006  -0.000007   0.000000   0.000001  -0.000002   0.000029
              13         14         15         16         17         18
     1  C    0.000396  -0.000006   0.000000   0.000000   0.000002   0.000429
     2  C    0.002318  -0.000026  -0.000001   0.000000   0.000001   0.001515
     3  H    0.000048  -0.000001   0.000000   0.000000   0.000000   0.000156
     4  H    0.000017   0.000000   0.000000   0.000000   0.000000  -0.000034
     5  H   -0.000024   0.000000   0.000000   0.000000   0.000000  -0.000138
     6  H    0.000000   0.000001   0.000000   0.000000  -0.000002   0.000162
     7  C    0.000121   0.000406  -0.000779   0.000668  -0.000861   0.005370
     8  C   -0.016092   0.000015   0.000237  -0.000973   0.002374  -0.007972
     9  H    0.000300  -0.000025  -0.000026   0.000017  -0.000025  -0.000159
    10  H   -0.000731   0.000099   0.000054  -0.000139   0.000037   0.000496
    11  H    0.000711  -0.000024  -0.000039   0.000042  -0.000019  -0.000266
    12  C   -0.006595   0.000219   0.001213   0.000133  -0.000528   0.004505
    13  N    0.086871   0.001698  -0.000082   0.000251  -0.002265   0.011735
    14  H    0.001698  -0.000233  -0.000001   0.000004  -0.000043  -0.001505
    15  O   -0.000082  -0.000001  -0.000091  -0.000005  -0.000036  -0.000283
    16  H    0.000251   0.000004  -0.000005   0.000103  -0.000054  -0.000071
    17  O   -0.002265  -0.000043  -0.000036  -0.000054   0.000321   0.002537
    18  Cu   0.011735  -0.001505  -0.000283  -0.000071   0.002537   0.867870
    19  Cl   0.015730   0.000024  -0.000256   0.000110  -0.002770  -0.043170
    20  O   -0.011032  -0.000388   0.000088  -0.000068   0.001229  -0.023043
    21  O   -0.008814  -0.000078   0.000047  -0.000042   0.001618  -0.019307
    22  H    0.001085  -0.000004  -0.000020   0.000005  -0.000162   0.000296
    23  H    0.000043  -0.000014  -0.000024   0.000018  -0.000026  -0.001608
    24  H   -0.000490  -0.000179   0.000028  -0.000018   0.000035  -0.003205
    25  H    0.000502   0.000010  -0.000007   0.000007  -0.000079  -0.000016
    26  H    0.000963  -0.000017  -0.000018   0.000001  -0.000034   0.000522
    27  H    0.000218   0.000156  -0.000015   0.000020  -0.000075   0.001249
    28  N   -0.000306   0.000006   0.000000   0.000000   0.000001  -0.000354
    29  C    0.003915  -0.000073  -0.000018  -0.000010   0.000163   0.002877
    30  O   -0.001660   0.000018  -0.000002  -0.000002  -0.000113   0.002393
    31  O   -0.000233   0.000005   0.000000   0.000001   0.000002  -0.000752
    32  H    0.000132   0.000000   0.000000   0.000000   0.000002   0.000098
    33  H   -0.000014   0.000000   0.000000   0.000000   0.000000  -0.000112
    34  H    0.000036  -0.000002   0.000000   0.000000   0.000000   0.000056
    35  H    0.000172  -0.000003   0.000000   0.000000  -0.000001   0.000209
              19         20         21         22         23         24
     1  C   -0.000258  -0.000050  -0.000116  -0.000023  -0.000001   0.000025
     2  C   -0.000699  -0.000332  -0.000376  -0.000070   0.000036  -0.000196
     3  H   -0.000017  -0.000012  -0.000018  -0.000004  -0.000001   0.000007
     4  H   -0.000024   0.000001   0.000012  -0.000002   0.000003  -0.000002
     5  H    0.000057  -0.000002  -0.000005   0.000006   0.000007  -0.000025
     6  H    0.000197  -0.000039  -0.000076  -0.000002  -0.000003   0.000007
     7  C    0.001828  -0.001592  -0.001592   0.000187   0.000239  -0.001178
     8  C   -0.010640   0.009729   0.007149  -0.000680   0.000672   0.003576
     9  H    0.000012  -0.000023  -0.000050   0.000003  -0.000029  -0.000039
    10  H   -0.000010   0.000091   0.000045   0.000004  -0.000025   0.000074
    11  H    0.000098  -0.000198  -0.000155   0.000001   0.000009  -0.000200
    12  C    0.009212  -0.001467  -0.001730   0.000628  -0.000223  -0.000544
    13  N    0.015730  -0.011032  -0.008814   0.001085   0.000043  -0.000490
    14  H    0.000024  -0.000388  -0.000078  -0.000004  -0.000014  -0.000179
    15  O   -0.000256   0.000088   0.000047  -0.000020  -0.000024   0.000028
    16  H    0.000110  -0.000068  -0.000042   0.000005   0.000018  -0.000018
    17  O   -0.002770   0.001229   0.001618  -0.000162  -0.000026   0.000035
    18  Cu  -0.043170  -0.023043  -0.019307   0.000296  -0.001608  -0.003205
    19  Cl   0.154866  -0.022664  -0.027971   0.002827   0.000296  -0.000690
    20  O   -0.022664   0.074233   0.002865  -0.000229  -0.000241   0.000746
    21  O   -0.027971   0.002865   0.081315  -0.004209  -0.000116   0.000549
    22  H    0.002827  -0.000229  -0.004209   0.000114   0.000038  -0.000017
    23  H    0.000296  -0.000241  -0.000116   0.000038  -0.002341   0.000089
    24  H   -0.000690   0.000746   0.000549  -0.000017   0.000089  -0.001679
    25  H    0.004065  -0.000306  -0.005298   0.001152   0.000098  -0.000105
    26  H    0.000590  -0.001901  -0.000161   0.000000   0.000012  -0.000001
    27  H    0.003046  -0.002686  -0.000249   0.000038   0.000044  -0.000115
    28  N    0.000239   0.000112   0.000029   0.000005  -0.000004   0.000005
    29  C   -0.005396  -0.000606  -0.000741  -0.000467  -0.000160   0.000327
    30  O   -0.001220   0.001154   0.001503  -0.000066  -0.000003   0.000246
    31  O    0.001251  -0.000129  -0.000554   0.000106   0.000010  -0.000022
    32  H    0.000165  -0.000030  -0.000288   0.000022   0.000003   0.000000
    33  H    0.000056   0.000003  -0.000001   0.000002   0.000001  -0.000004
    34  H   -0.000090   0.000007   0.000015  -0.000002   0.000001   0.000006
    35  H   -0.000063  -0.000105  -0.000041  -0.000006   0.000000   0.000003
              25         26         27         28         29         30
     1  C    0.000048  -0.000012   0.000005   0.000153   0.000997   0.000096
     2  C    0.000393  -0.000093   0.000110   0.001554   0.018984  -0.001009
     3  H    0.000009  -0.000004   0.000004  -0.000003   0.001007   0.000041
     4  H   -0.000030   0.000001   0.000001  -0.000003  -0.000224  -0.000045
     5  H    0.000012   0.000004   0.000003  -0.000028  -0.000169  -0.000076
     6  H    0.000043   0.000000   0.000010  -0.000113   0.000128   0.000090
     7  C    0.000267   0.000013   0.000254  -0.000001  -0.000123  -0.000215
     8  C   -0.000755  -0.000491  -0.001977  -0.000022   0.000429   0.000377
     9  H    0.000008  -0.000003   0.000006   0.000001  -0.000020  -0.000002
    10  H   -0.000007   0.000008  -0.000028  -0.000001   0.000040   0.000000
    11  H    0.000032  -0.000010   0.000061   0.000004  -0.000114  -0.000006
    12  C    0.000165   0.000634   0.000306  -0.000033   0.001371  -0.000044
    13  N    0.000502   0.000963   0.000218  -0.000306   0.003915  -0.001660
    14  H    0.000010  -0.000017   0.000156   0.000006  -0.000073   0.000018
    15  O   -0.000007  -0.000018  -0.000015   0.000000  -0.000018  -0.000002
    16  H    0.000007   0.000001   0.000020   0.000000  -0.000010  -0.000002
    17  O   -0.000079  -0.000034  -0.000075   0.000001   0.000163  -0.000113
    18  Cu  -0.000016   0.000522   0.001249  -0.000354   0.002877   0.002393
    19  Cl   0.004065   0.000590   0.003046   0.000239  -0.005396  -0.001220
    20  O   -0.000306  -0.001901  -0.002686   0.000112  -0.000606   0.001154
    21  O   -0.005298  -0.000161  -0.000249   0.000029  -0.000741   0.001503
    22  H    0.001152   0.000000   0.000038   0.000005  -0.000467  -0.000066
    23  H    0.000098   0.000012   0.000044  -0.000004  -0.000160  -0.000003
    24  H   -0.000105  -0.000001  -0.000115   0.000005   0.000327   0.000246
    25  H    0.001816   0.000034   0.000064  -0.000010  -0.000389  -0.000385
    26  H    0.000034  -0.000929   0.000727   0.000029  -0.000335  -0.000023
    27  H    0.000064   0.000727   0.001135  -0.000061   0.000237  -0.000201
    28  N   -0.000010   0.000029  -0.000061  -0.000398  -0.001001   0.000126
    29  C   -0.000389  -0.000335   0.000237  -0.001001  -0.027292   0.002140
    30  O   -0.000385  -0.000023  -0.000201   0.000126   0.002140  -0.002424
    31  O    0.000217   0.000006   0.000029  -0.000068   0.000161   0.000474
    32  H    0.000243  -0.000006   0.000006  -0.000006   0.000663   0.000076
    33  H    0.000004   0.000004  -0.000001   0.000000   0.000065  -0.000003
    34  H   -0.000009  -0.000007   0.000000   0.000066   0.000187   0.000002
    35  H    0.000006  -0.000027   0.000076   0.000081   0.000007   0.000012
              31         32         33         34         35
     1  C   -0.000171  -0.000183  -0.000052  -0.000027  -0.000092
     2  C    0.000206  -0.000712  -0.000046  -0.000172  -0.000116
     3  H   -0.000020  -0.000049   0.000039  -0.000027  -0.000047
     4  H    0.000060   0.000032  -0.000001  -0.000003  -0.000004
     5  H    0.000032   0.000025  -0.000012   0.000001   0.000020
     6  H    0.000012  -0.000005   0.000059  -0.000018   0.000003
     7  C    0.000028   0.000009   0.000000  -0.000004   0.000006
     8  C   -0.000207  -0.000077  -0.000008   0.000041  -0.000007
     9  H    0.000001   0.000000   0.000000   0.000000   0.000000
    10  H   -0.000001   0.000000   0.000000   0.000000   0.000001
    11  H    0.000006   0.000000   0.000001  -0.000002  -0.000002
    12  C    0.000026   0.000043  -0.000001  -0.000007   0.000029
    13  N   -0.000233   0.000132  -0.000014   0.000036   0.000172
    14  H    0.000005   0.000000   0.000000  -0.000002  -0.000003
    15  O    0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000001   0.000000   0.000000   0.000000   0.000000
    17  O    0.000002   0.000002   0.000000   0.000000  -0.000001
    18  Cu  -0.000752   0.000098  -0.000112   0.000056   0.000209
    19  Cl   0.001251   0.000165   0.000056  -0.000090  -0.000063
    20  O   -0.000129  -0.000030   0.000003   0.000007  -0.000105
    21  O   -0.000554  -0.000288  -0.000001   0.000015  -0.000041
    22  H    0.000106   0.000022   0.000002  -0.000002  -0.000006
    23  H    0.000010   0.000003   0.000001   0.000001   0.000000
    24  H   -0.000022   0.000000  -0.000004   0.000006   0.000003
    25  H    0.000217   0.000243   0.000004  -0.000009   0.000006
    26  H    0.000006  -0.000006   0.000004  -0.000007  -0.000027
    27  H    0.000029   0.000006  -0.000001   0.000000   0.000076
    28  N   -0.000068  -0.000006   0.000000   0.000066   0.000081
    29  C    0.000161   0.000663   0.000065   0.000187   0.000007
    30  O    0.000474   0.000076  -0.000003   0.000002   0.000012
    31  O   -0.000411  -0.000062   0.000003  -0.000008   0.000017
    32  H   -0.000062  -0.000083   0.000003  -0.000003  -0.000015
    33  H    0.000003   0.000003  -0.000022   0.000005   0.000048
    34  H   -0.000008  -0.000003   0.000005  -0.000029  -0.000053
    35  H    0.000017  -0.000015   0.000048  -0.000053  -0.000153
 Mulliken charges and spin densities:
               1          2
     1  C   -0.502172  -0.000092
     2  C   -0.384432  -0.000112
     3  H    0.214879  -0.000006
     4  H    0.181268   0.000006
     5  H    0.219326   0.000018
     6  H    0.331112   0.000015
     7  C   -0.606400   0.001618
     8  C   -0.167390  -0.007602
     9  H    0.211535  -0.000158
    10  H    0.162748   0.000845
    11  H    0.191095  -0.000196
    12  C    0.231259   0.004235
    13  N    0.106912   0.078926
    14  H    0.298634   0.000040
    15  O   -0.151803  -0.000035
    16  H    0.311365  -0.000002
    17  O   -0.295113   0.001227
    18  Cu   0.171573   0.800480
    19  Cl  -0.703088   0.078731
    20  O   -0.420704   0.023112
    21  O   -0.412236   0.023157
    22  H    0.325476   0.000553
    23  H    0.341318  -0.003199
    24  H    0.316406  -0.002986
    25  H    0.385797   0.001797
    26  H    0.312021  -0.000524
    27  H    0.349067   0.002398
    28  N   -0.143938  -0.000002
    29  C    0.033759  -0.003441
    30  O   -0.152936   0.001248
    31  O   -0.200122   0.000013
    32  H    0.332128   0.000000
    33  H    0.380838   0.000018
    34  H    0.372798  -0.000040
    35  H    0.359021  -0.000045
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.113300  -0.000074
     2  C   -0.053319  -0.000097
     7  C   -0.041023   0.002110
     8  C    0.131244  -0.007562
    12  C    0.231259   0.004235
    13  N    0.764636   0.072741
    15  O    0.159562  -0.000036
    17  O   -0.295113   0.001227
    18  Cu   0.171573   0.800480
    19  Cl  -0.703088   0.078731
    20  O    0.240385   0.024986
    21  O    0.299037   0.025507
    28  N    0.968718  -0.000069
    29  C    0.033759  -0.003441
    30  O   -0.152936   0.001248
    31  O    0.132006   0.000014
 Electronic spatial extent (au):  <R**2>=           5801.6570
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             20.5999    Y=            -15.5413    Z=              6.2433  Tot=             26.5493
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             27.3003   YY=           -104.9921   ZZ=            -63.5975
   XY=              9.8165   XZ=             11.5602   YZ=             -4.6643
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             74.3967   YY=            -57.8957   ZZ=            -16.5011
   XY=              9.8165   XZ=             11.5602   YZ=             -4.6643
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            409.1800  YYY=            -87.8544  ZZZ=             26.8135  XYY=            -13.1865
  XXY=           -147.3816  XXZ=             98.1010  XZZ=             80.4196  YZZ=             12.2657
  YYZ=              9.0548  XYZ=             -3.0538
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2238.1191 YYYY=          -1595.7974 ZZZZ=           -430.1734 XXXY=             99.3569
 XXXZ=            255.0709 YYYX=             24.0450 YYYZ=            -13.3813 ZZZX=             75.9396
 ZZZY=            -28.7131 XXYY=           -853.9560 XXZZ=           -554.9741 YYZZ=           -314.6184
 XXYZ=            -59.3732 YYXZ=              6.7940 ZZXY=            -38.5937
 N-N= 1.932397597380D+03 E-N=-1.071972834785D+04  KE= 2.896918414586D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00001      -0.00718      -0.00256      -0.00240
     2  C(13)              0.00004       0.04817       0.01719       0.01607
     3  H(1)               0.00000       0.00227       0.00081       0.00076
     4  H(1)               0.00000       0.00034       0.00012       0.00011
     5  H(1)               0.00000       0.00209       0.00075       0.00070
     6  H(1)               0.00000      -0.01399      -0.00499      -0.00467
     7  C(13)              0.00241       2.70723       0.96601       0.90303
     8  C(13)             -0.00200      -2.25055      -0.80305      -0.75070
     9  H(1)              -0.00004      -0.19333      -0.06899      -0.06449
    10  H(1)               0.00036       1.61385       0.57586       0.53832
    11  H(1)               0.00005       0.22455       0.08013       0.07490
    12  C(13)              0.00017       0.19382       0.06916       0.06465
    13  N(14)              0.06641      21.45724       7.65648       7.15736
    14  H(1)               0.00006       0.26453       0.09439       0.08824
    15  O(17)             -0.00009       0.05269       0.01880       0.01758
    16  H(1)               0.00003       0.12366       0.04413       0.04125
    17  O(17)              0.00239      -1.44673      -0.51623      -0.48258
    18  Cu(63)            -0.20239    -240.05670     -85.65820     -80.07429
    19  Cl(35)             0.03902      17.10716       6.10426       5.70634
    20  O(17)              0.07480     -45.34502     -16.18023     -15.12547
    21  O(17)              0.06726     -40.77256     -14.54866     -13.60026
    22  H(1)              -0.00048      -2.15438      -0.76874      -0.71862
    23  H(1)              -0.00138      -6.17927      -2.20492      -2.06118
    24  H(1)              -0.00118      -5.26918      -1.88017      -1.75761
    25  H(1)              -0.00031      -1.39909      -0.49923      -0.46668
    26  H(1)              -0.00048      -2.13272      -0.76101      -0.71140
    27  H(1)               0.00011       0.51089       0.18230       0.17041
    28  N(14)             -0.00002      -0.00619      -0.00221      -0.00206
    29  C(13)             -0.00009      -0.10399      -0.03711      -0.03469
    30  O(17)             -0.00074       0.45097       0.16092       0.15043
    31  O(17)             -0.00016       0.09674       0.03452       0.03227
    32  H(1)               0.00000      -0.01265      -0.00451      -0.00422
    33  H(1)               0.00000      -0.00145      -0.00052      -0.00048
    34  H(1)               0.00000       0.00078       0.00028       0.00026
    35  H(1)               0.00000       0.00119       0.00043       0.00040
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001067     -0.000376     -0.000691
     2   Atom        0.002374     -0.001093     -0.001281
     3   Atom        0.000741     -0.000289     -0.000452
     4   Atom        0.000895     -0.000356     -0.000539
     5   Atom        0.000803     -0.000080     -0.000723
     6   Atom        0.001931     -0.000951     -0.000980
     7   Atom        0.001153      0.002039     -0.003192
     8   Atom        0.004695      0.001239     -0.005934
     9   Atom        0.000321      0.000737     -0.001058
    10   Atom        0.000782      0.000326     -0.001109
    11   Atom       -0.000782      0.002621     -0.001839
    12   Atom        0.008939     -0.003014     -0.005925
    13   Atom       -0.061456      0.141318     -0.079862
    14   Atom        0.000483      0.000566     -0.001049
    15   Atom        0.003071     -0.001336     -0.001736
    16   Atom        0.002095     -0.000808     -0.001287
    17   Atom        0.025716     -0.012850     -0.012867
    18   Atom       -3.384828      2.604186      0.780643
    19   Atom       -0.174671      0.372605     -0.197935
    20   Atom       -0.070432     -0.082400      0.152832
    21   Atom       -0.084042     -0.077560      0.161603
    22   Atom       -0.011125     -0.002995      0.014120
    23   Atom       -0.012817      0.009552      0.003265
    24   Atom       -0.007357      0.016743     -0.009386
    25   Atom        0.003534     -0.010796      0.007262
    26   Atom       -0.012194     -0.000423      0.012617
    27   Atom       -0.006670     -0.005755      0.012425
    28   Atom        0.001725     -0.000969     -0.000757
    29   Atom        0.005991     -0.002779     -0.003211
    30   Atom        0.013480     -0.004974     -0.008507
    31   Atom        0.003710     -0.002664     -0.001046
    32   Atom        0.001891     -0.001296     -0.000595
    33   Atom        0.001022     -0.000604     -0.000418
    34   Atom        0.001254     -0.000672     -0.000582
    35   Atom        0.002104     -0.001468     -0.000636
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000738     -0.000064      0.000026
     2   Atom       -0.000805      0.000207     -0.000039
     3   Atom       -0.000437      0.000046     -0.000017
     4   Atom       -0.000616     -0.000339      0.000139
     5   Atom       -0.000983      0.000015     -0.000009
     6   Atom       -0.000123     -0.000017      0.000000
     7   Atom        0.004883      0.001035      0.000918
     8   Atom        0.008093     -0.001830     -0.001513
     9   Atom        0.002364      0.001032      0.001053
    10   Atom        0.001725     -0.000357     -0.000134
    11   Atom        0.001795     -0.000107     -0.000220
    12   Atom        0.002640      0.000100     -0.001305
    13   Atom        0.072822      0.008213      0.025675
    14   Atom        0.004708     -0.004004     -0.003227
    15   Atom        0.001096     -0.000382     -0.000505
    16   Atom        0.001179     -0.000396     -0.000107
    17   Atom       -0.000338      0.001980     -0.000218
    18   Atom        1.902839     -0.526760      0.211793
    19   Atom        0.114724      0.006688      0.032382
    20   Atom        0.002747     -0.048998     -0.006120
    21   Atom       -0.003683     -0.029693      0.043934
    22   Atom       -0.002540      0.000657     -0.008910
    23   Atom        0.006389      0.001566      0.012084
    24   Atom       -0.003856      0.004645     -0.006588
    25   Atom       -0.003323     -0.011239      0.003077
    26   Atom        0.000240     -0.001471      0.010149
    27   Atom       -0.004645      0.005341     -0.007186
    28   Atom       -0.000653      0.001047     -0.000243
    29   Atom       -0.002563     -0.000805      0.000304
    30   Atom       -0.008687      0.003849     -0.001543
    31   Atom       -0.001592     -0.002891      0.000934
    32   Atom       -0.000723     -0.001687      0.000376
    33   Atom       -0.000317      0.000654     -0.000124
    34   Atom       -0.001085      0.001193     -0.000533
    35   Atom       -0.000235      0.001773     -0.000126
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0007    -0.093    -0.033    -0.031  0.0727  0.0875  0.9935
     1 C(13)  Bbb    -0.0007    -0.092    -0.033    -0.031  0.3822  0.9177 -0.1088
              Bcc     0.0014     0.185     0.066     0.062  0.9212 -0.3876 -0.0333
 
              Baa    -0.0013    -0.174    -0.062    -0.058 -0.1095 -0.2512  0.9617
     2 C(13)  Bbb    -0.0013    -0.170    -0.061    -0.057  0.1933  0.9437  0.2685
              Bcc     0.0026     0.344     0.123     0.115  0.9750 -0.2153  0.0548
 
              Baa    -0.0005    -0.242    -0.086    -0.081 -0.0389 -0.0017  0.9992
     3 H(1)   Bbb    -0.0004    -0.240    -0.086    -0.080  0.3443  0.9387  0.0150
              Bcc     0.0009     0.482     0.172     0.161  0.9380 -0.3447  0.0359
 
              Baa    -0.0006    -0.328    -0.117    -0.109  0.1915 -0.0697  0.9790
     4 H(1)   Bbb    -0.0006    -0.325    -0.116    -0.108  0.3774  0.9260 -0.0078
              Bcc     0.0012     0.653     0.233     0.218  0.9060 -0.3710 -0.2036
 
              Baa    -0.0007    -0.386    -0.138    -0.129 -0.0116 -0.0032  0.9999
     5 H(1)   Bbb    -0.0007    -0.382    -0.136    -0.128  0.5432  0.8396  0.0089
              Bcc     0.0014     0.768     0.274     0.256  0.8395 -0.5432  0.0080
 
              Baa    -0.0010    -0.523    -0.187    -0.174  0.0066  0.0169  0.9998
     6 H(1)   Bbb    -0.0010    -0.510    -0.182    -0.170  0.0423  0.9990 -0.0172
              Bcc     0.0019     1.033     0.369     0.345  0.9991 -0.0424 -0.0059
 
              Baa    -0.0035    -0.469    -0.167    -0.156 -0.5232  0.3315  0.7851
     7 C(13)  Bbb    -0.0032    -0.429    -0.153    -0.143  0.5274 -0.5978  0.6038
              Bcc     0.0067     0.898     0.320     0.299  0.6694  0.7299  0.1379
 
              Baa    -0.0063    -0.840    -0.300    -0.280  0.0881  0.1049  0.9906
     8 C(13)  Bbb    -0.0053    -0.712    -0.254    -0.238 -0.6316  0.7748 -0.0259
              Bcc     0.0116     1.552     0.554     0.518  0.7702  0.6234 -0.1345
 
              Baa    -0.0019    -0.988    -0.353    -0.330  0.7593 -0.6343 -0.1457
     9 H(1)   Bbb    -0.0015    -0.821    -0.293    -0.274 -0.0978 -0.3325  0.9380
              Bcc     0.0034     1.809     0.646     0.603  0.6434  0.6980  0.3145
 
              Baa    -0.0013    -0.694    -0.248    -0.231  0.5474 -0.5266  0.6505
    10 H(1)   Bbb    -0.0010    -0.550    -0.196    -0.183 -0.3701  0.5447  0.7525
              Bcc     0.0023     1.244     0.444     0.415  0.7506  0.6527 -0.1033
 
              Baa    -0.0019    -0.988    -0.352    -0.329  0.0541  0.0275  0.9982
    11 H(1)   Bbb    -0.0016    -0.829    -0.296    -0.276  0.9172 -0.3965 -0.0388
              Bcc     0.0034     1.817     0.648     0.606  0.3947  0.9176 -0.0466
 
              Baa    -0.0065    -0.872    -0.311    -0.291 -0.0740  0.3982  0.9143
    12 C(13)  Bbb    -0.0030    -0.402    -0.144    -0.134 -0.1942  0.8935 -0.4048
              Bcc     0.0095     1.275     0.455     0.425  0.9782  0.2076 -0.0112
 
              Baa    -0.0849    -3.274    -1.168    -1.092  0.9509 -0.3087  0.0232
    13 N(14)  Bbb    -0.0828    -3.193    -1.139    -1.065 -0.0553 -0.0959  0.9939
              Bcc     0.1677     6.468     2.308     2.157  0.3046  0.9463  0.1083
 
              Baa    -0.0046    -2.437    -0.869    -0.813  0.7628 -0.3632  0.5350
    14 H(1)   Bbb    -0.0035    -1.883    -0.672    -0.628 -0.1453  0.7099  0.6891
              Bcc     0.0081     4.320     1.542     1.441  0.6301  0.6034 -0.4888
 
              Baa    -0.0021     0.152     0.054     0.051 -0.0739  0.6208  0.7805
    15 O(17)  Bbb    -0.0013     0.092     0.033     0.031 -0.2428  0.7478 -0.6179
              Bcc     0.0034    -0.244    -0.087    -0.081  0.9672  0.2352 -0.0955
 
              Baa    -0.0013    -0.714    -0.255    -0.238  0.1852 -0.2174  0.9584
    16 H(1)   Bbb    -0.0012    -0.650    -0.232    -0.217 -0.2949  0.9180  0.2652
              Bcc     0.0026     1.364     0.487     0.455  0.9374  0.3318 -0.1059
 
              Baa    -0.0131     0.949     0.339     0.317 -0.0354  0.6019  0.7978
    17 O(17)  Bbb    -0.0127     0.919     0.328     0.307  0.0380  0.7985 -0.6008
              Bcc     0.0258    -1.868    -0.667    -0.623  0.9986 -0.0090  0.0512
 
              Baa    -4.0050  -567.029  -202.330  -189.140  0.9533 -0.2782  0.1172
    18 Cu(63) Bbb     0.8460   119.776    42.739    39.953 -0.1193  0.0095  0.9928
              Bcc     3.1590   447.253   159.591   149.187  0.2773  0.9605  0.0241
 
              Baa    -0.1998   -10.456    -3.731    -3.488 -0.0929 -0.0377  0.9950
    19 Cl(35) Bbb    -0.1977   -10.349    -3.693    -3.452  0.9760 -0.2011  0.0835
              Bcc     0.3975    20.805     7.424     6.940  0.1969  0.9789  0.0554
 
              Baa    -0.0834     6.031     2.152     2.012 -0.4714  0.8787 -0.0750
    20 O(17)  Bbb    -0.0799     5.784     2.064     1.929  0.8577  0.4765  0.1931
              Bcc     0.1633   -11.815    -4.216    -3.941 -0.2054 -0.0267  0.9783
 
              Baa    -0.0883     6.392     2.281     2.132  0.8787 -0.4414  0.1820
    21 O(17)  Bbb    -0.0846     6.118     2.183     2.041  0.4632  0.8804 -0.1013
              Bcc     0.1729   -12.510    -4.464    -4.173 -0.1155  0.1733  0.9781
 
              Baa    -0.0120    -6.421    -2.291    -2.142  0.9284  0.3581  0.0987
    22 H(1)   Bbb    -0.0060    -3.185    -1.137    -1.063 -0.3673  0.8457  0.3871
              Bcc     0.0180     9.607     3.428     3.204  0.0552 -0.3956  0.9167
 
              Baa    -0.0147    -7.852    -2.802    -2.619  0.9418 -0.3112  0.1271
    23 H(1)   Bbb    -0.0053    -2.822    -1.007    -0.941 -0.2829 -0.5294  0.7998
              Bcc     0.0200    10.674     3.809     3.561  0.1816  0.7892  0.5867
 
              Baa    -0.0134    -7.161    -2.555    -2.389 -0.5605  0.1077  0.8211
    24 H(1)   Bbb    -0.0058    -3.084    -1.101    -1.029  0.8080  0.2886  0.5137
              Bcc     0.0192    10.245     3.656     3.417 -0.1816  0.9514 -0.2488
 
              Baa    -0.0116    -6.169    -2.201    -2.058  0.1741  0.9831 -0.0567
    25 H(1)   Bbb    -0.0059    -3.171    -1.131    -1.058  0.7472 -0.0944  0.6579
              Bcc     0.0175     9.340     3.333     3.115 -0.6414  0.1570  0.7510
 
              Baa    -0.0124    -6.600    -2.355    -2.202  0.9892 -0.1059  0.1012
    26 H(1)   Bbb    -0.0058    -3.113    -1.111    -1.039  0.1413  0.8721 -0.4684
              Bcc     0.0182     9.713     3.466     3.240 -0.0387  0.4777  0.8777
 
              Baa    -0.0109    -5.832    -2.081    -1.945  0.7015  0.7103  0.0581
    27 H(1)   Bbb    -0.0059    -3.123    -1.115    -1.042  0.6585 -0.6148 -0.4341
              Bcc     0.0168     8.956     3.196     2.987  0.2726 -0.3428  0.8990
 
              Baa    -0.0011    -0.044    -0.016    -0.015 -0.2995  0.1863  0.9357
    28 N(14)  Bbb    -0.0011    -0.043    -0.015    -0.014  0.2600  0.9596 -0.1079
              Bcc     0.0023     0.087     0.031     0.029  0.9180 -0.2110  0.3358
 
              Baa    -0.0035    -0.470    -0.168    -0.157  0.2161  0.9111 -0.3509
    29 C(13)  Bbb    -0.0033    -0.437    -0.156    -0.146  0.1696  0.3189  0.9325
              Bcc     0.0068     0.907     0.324     0.303  0.9615 -0.2611 -0.0856
 
              Baa    -0.0092     0.663     0.237     0.221 -0.1385  0.0764  0.9874
    30 O(17)  Bbb    -0.0084     0.609     0.217     0.203  0.3717  0.9282 -0.0197
              Bcc     0.0176    -1.272    -0.454    -0.424  0.9180 -0.3642  0.1570
 
              Baa    -0.0031     0.225     0.080     0.075  0.0982  0.9513 -0.2921
    31 O(17)  Bbb    -0.0024     0.172     0.061     0.057  0.4645  0.2158  0.8589
              Bcc     0.0055    -0.397    -0.142    -0.133  0.8801 -0.2200 -0.4207
 
              Baa    -0.0015    -0.779    -0.278    -0.260 -0.1086  0.8171 -0.5661
    32 H(1)   Bbb    -0.0014    -0.769    -0.274    -0.256  0.4699  0.5441  0.6951
              Bcc     0.0029     1.548     0.552     0.516  0.8760 -0.1905 -0.4431
 
              Baa    -0.0007    -0.358    -0.128    -0.119 -0.3296  0.1587  0.9307
    33 H(1)   Bbb    -0.0007    -0.354    -0.126    -0.118  0.2173  0.9721 -0.0888
              Bcc     0.0013     0.712     0.254     0.237  0.9188 -0.1730  0.3548
 
              Baa    -0.0012    -0.624    -0.223    -0.208 -0.4636 -0.0637  0.8838
    34 H(1)   Bbb    -0.0012    -0.618    -0.221    -0.206  0.3041  0.9254  0.2263
              Bcc     0.0023     1.243     0.443     0.414  0.8322 -0.3736  0.4096
 
              Baa    -0.0015    -0.806    -0.288    -0.269 -0.3939  0.3508  0.8496
    35 H(1)   Bbb    -0.0015    -0.790    -0.282    -0.263  0.2050  0.9345 -0.2909
              Bcc     0.0030     1.596     0.569     0.532  0.8960 -0.0596  0.4400
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Mar  5 03:36:43 2021, MaxMem=   805306368 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0284\FOpt\UBHandHLYP\6-311++G(d,p)\C6H19Cl1Cu1N2O6(2+
 ,2)\JDB488\05-Mar-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFi
 ne) SCRF=PCM Opt freq\\Alanine_RS_H_Neu_CuCl_H2O_nodisp\\2,2\C,-4.8672
 77064,1.5062955946,-0.4689414956\C,-4.1070027584,0.3603326313,0.179168
 9317\H,-5.8513389212,1.5877276977,-0.0235537781\H,-5.0052334897,1.3163
 874774,-1.5260908109\H,-4.3418784124,2.4471170402,-0.3521522931\H,-4.6
 405311932,-0.5747910016,0.044348357\C,3.1023825025,2.8801731504,-0.475
 1161753\C,2.5086762103,1.6701221164,0.2337357266\H,3.2461608602,2.6876
 473503,-1.5330818573\H,4.0522143633,3.1784172121,-0.0440062272\H,2.430
 3351305,3.7224392602,-0.3635242843\C,3.3448867389,0.4072742417,0.11167
 69005\N,1.1489884538,1.3543154247,-0.2290405709\H,2.4493625472,1.86910
 15252,1.3005082775\O,4.6450745882,0.5051981183,0.258529386\H,4.9413367
 152,1.4032236914,0.3987220954\O,2.8482274453,-0.6713455295,-0.07845593
 54\Cu,0.5625573836,-0.5626164791,0.1390348536\Cl,0.0763506302,-2.73193
 07018,0.5556007118\O,0.7365848362,-0.1821688027,2.1746822182\O,0.23190
 86027,-0.7471127585,-1.9076910586\H,0.5198599721,-1.5826933866,-2.2713
 197549\H,1.0996622294,1.4529501797,-1.2339475324\H,0.502691247,2.03096
 31223,0.1480360596\H,-0.6885500867,-0.6394552366,-2.156688645\H,0.6918
 262368,-0.9937426675,2.6787868385\H,0.1423519313,0.4367568601,2.596016
 5485\N,-3.9956556403,0.5731884375,1.6491890238\C,-2.698794679,0.183041
 0758,-0.3489004045\O,-1.7394496561,0.2722666871,0.3614701049\O,-2.5573
 042477,-0.0829858916,-1.6289967091\H,-3.3745307147,-0.1783478346,-2.11
 95995471\H,-4.9142125424,0.5830133986,2.0804393164\H,-3.5412925048,1.4
 544437899,1.8692302573\H,-3.4512687142,-0.1588657929,2.0950234726\\Ver
 sion=ES64L-G09RevD.01\State=2-A\HF=-2901.2001521\S2=0.752445\S2-1=0.\S
 2A=0.750005\RMSD=3.462e-09\RMSF=1.279e-05\Dipole=-8.3039504,6.1709212,
 1.4382523\Quadrupole=54.9473006,-40.7819568,-14.1653438,8.782896,-9.56
 42761,7.7714465\PG=C01 [X(C6H19Cl1Cu1N2O6)]\\@


 THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS
 ARE CONDEMNED TO REPEAT THEM.
 Leave Link 9999 at Fri Mar  5 03:36:43 2021, MaxMem=   805306368 cpu:         0.1
 Job cpu time:       2 days 19 hours  4 minutes 33.3 seconds.
 File lengths (MBytes):  RWF=    424 Int=      0 D2E=      0 Chk=     28 Scr=      1
 Normal termination of Gaussian 09 at Fri Mar  5 03:36:43 2021.
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe)
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------------------------
 #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UBHandHLYP/6-311++G(d,
 p) Freq
 ----------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=4,6=6,7=1111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-3,75=-5,116=2,140=1/1,2,3;
 4/5=101/1;
 5/5=2,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Leave Link    1 at Fri Mar  5 03:36:43 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 Structure from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 --------------------------------
 Alanine_RS_H_Neu_CuCl_H2O_nodisp
 --------------------------------
 Charge =  2 Multiplicity = 2
 Redundant internal coordinates found in file.
 C,0,-4.867277064,1.5062955946,-0.4689414956
 C,0,-4.1070027584,0.3603326313,0.1791689317
 H,0,-5.8513389212,1.5877276977,-0.0235537781
 H,0,-5.0052334897,1.3163874774,-1.5260908109
 H,0,-4.3418784124,2.4471170402,-0.3521522931
 H,0,-4.6405311932,-0.5747910016,0.044348357
 C,0,3.1023825025,2.8801731504,-0.4751161753
 C,0,2.5086762103,1.6701221164,0.2337357266
 H,0,3.2461608602,2.6876473503,-1.5330818573
 H,0,4.0522143633,3.1784172121,-0.0440062272
 H,0,2.4303351305,3.7224392602,-0.3635242843
 C,0,3.3448867389,0.4072742417,0.1116769005
 N,0,1.1489884538,1.3543154247,-0.2290405709
 H,0,2.4493625472,1.8691015252,1.3005082775
 O,0,4.6450745882,0.5051981183,0.258529386
 H,0,4.9413367152,1.4032236914,0.3987220954
 O,0,2.8482274453,-0.6713455295,-0.0784559354
 Cu,0,0.5625573836,-0.5626164791,0.1390348536
 Cl,0,0.0763506302,-2.7319307018,0.5556007118
 O,0,0.7365848362,-0.1821688027,2.1746822182
 O,0,0.2319086027,-0.7471127585,-1.9076910586
 H,0,0.5198599721,-1.5826933866,-2.2713197549
 H,0,1.0996622294,1.4529501797,-1.2339475324
 H,0,0.502691247,2.0309631223,0.1480360596
 H,0,-0.6885500867,-0.6394552366,-2.156688645
 H,0,0.6918262368,-0.9937426675,2.6787868385
 H,0,0.1423519313,0.4367568601,2.5960165485
 N,0,-3.9956556403,0.5731884375,1.6491890238
 C,0,-2.698794679,0.1830410758,-0.3489004045
 O,0,-1.7394496561,0.2722666871,0.3614701049
 O,0,-2.5573042477,-0.0829858916,-1.6289967091
 H,0,-3.3745307147,-0.1783478346,-2.1195995471
 H,0,-4.9142125424,0.5830133986,2.0804393164
 H,0,-3.5412925048,1.4544437899,1.8692302573
 H,0,-3.4512687142,-0.1588657929,2.0950234726
 Recover connectivity data from disk.
 NAtoms=     35 NQM=       35 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1           1          12          12           1           1
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           0           1           1           1           1           0           0           1           1
 AtZEff=  -3.6000000  -3.6000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -3.6000000  -3.6000000  -1.0000000  -1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1          12          14           1          16           1          16          63          35          16
 AtmWgt=   1.0078250  12.0000000  14.0030740   1.0078250  15.9949146   1.0078250  15.9949146  62.9295992  34.9688527  15.9949146
 NucSpn=           1           0           2           1           0           1           0           3           3           0
 AtZEff=  -1.0000000  -3.6000000  -4.5500000  -1.0000000  -5.6000000  -1.0000000  -5.6000000 -25.5200000 -14.2400000  -5.6000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000
 NMagM=    2.7928460   0.0000000   0.4037610   2.7928460   0.0000000   2.7928460   0.0000000   2.2233000   0.8218740   0.0000000
 AtZNuc=   1.0000000   6.0000000   7.0000000   1.0000000   8.0000000   1.0000000   8.0000000  29.0000000  17.0000000   8.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          16           1           1           1           1           1           1          14          12          16
 AtmWgt=  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           1           1           1           1           1           2           0           0
 AtZEff=  -5.6000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -4.5500000  -3.6000000  -5.6000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35
 IAtWgt=          16           1           1           1           1
 AtmWgt=  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           0           1           1           1           1
 AtZEff=  -5.6000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Fri Mar  5 03:36:43 2021, MaxMem=   805306368 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5203         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.0832         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0829         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0839         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.085          calculate D2E/DX2 analytically  !
 ! R6    R(2,28)                 1.4895         calculate D2E/DX2 analytically  !
 ! R7    R(2,29)                 1.5144         calculate D2E/DX2 analytically  !
 ! R8    R(7,8)                  1.5229         calculate D2E/DX2 analytically  !
 ! R9    R(7,9)                  1.0849         calculate D2E/DX2 analytically  !
 ! R10   R(7,10)                 1.0849         calculate D2E/DX2 analytically  !
 ! R11   R(7,11)                 1.0833         calculate D2E/DX2 analytically  !
 ! R12   R(8,12)                 1.5195         calculate D2E/DX2 analytically  !
 ! R13   R(8,13)                 1.4706         calculate D2E/DX2 analytically  !
 ! R14   R(8,14)                 1.0868         calculate D2E/DX2 analytically  !
 ! R15   R(12,15)                1.3121         calculate D2E/DX2 analytically  !
 ! R16   R(12,17)                1.2026         calculate D2E/DX2 analytically  !
 ! R17   R(13,18)                2.0381         calculate D2E/DX2 analytically  !
 ! R18   R(13,23)                1.0109         calculate D2E/DX2 analytically  !
 ! R19   R(13,24)                1.0088         calculate D2E/DX2 analytically  !
 ! R20   R(15,16)                0.956          calculate D2E/DX2 analytically  !
 ! R21   R(18,19)                2.2618         calculate D2E/DX2 analytically  !
 ! R22   R(18,20)                2.0782         calculate D2E/DX2 analytically  !
 ! R23   R(18,21)                2.0815         calculate D2E/DX2 analytically  !
 ! R24   R(20,26)                0.9564         calculate D2E/DX2 analytically  !
 ! R25   R(20,27)                0.9559         calculate D2E/DX2 analytically  !
 ! R26   R(21,22)                0.9557         calculate D2E/DX2 analytically  !
 ! R27   R(21,25)                0.9596         calculate D2E/DX2 analytically  !
 ! R28   R(25,31)                2.02           calculate D2E/DX2 analytically  !
 ! R29   R(28,33)                1.0148         calculate D2E/DX2 analytically  !
 ! R30   R(28,34)                1.0156         calculate D2E/DX2 analytically  !
 ! R31   R(28,35)                1.0154         calculate D2E/DX2 analytically  !
 ! R32   R(29,30)                1.1971         calculate D2E/DX2 analytically  !
 ! R33   R(29,31)                1.3151         calculate D2E/DX2 analytically  !
 ! R34   R(31,32)                0.9579         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              109.6142         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              110.346          calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              111.4653         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              107.3881         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              109.3174         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              108.6123         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              110.5342         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,28)             110.5113         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,29)             113.867          calculate D2E/DX2 analytically  !
 ! A10   A(6,2,28)             106.4122         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,29)             108.2413         calculate D2E/DX2 analytically  !
 ! A12   A(28,2,29)            106.9392         calculate D2E/DX2 analytically  !
 ! A13   A(8,7,9)              111.381          calculate D2E/DX2 analytically  !
 ! A14   A(8,7,10)             112.0115         calculate D2E/DX2 analytically  !
 ! A15   A(8,7,11)             109.1465         calculate D2E/DX2 analytically  !
 ! A16   A(9,7,10)             108.6789         calculate D2E/DX2 analytically  !
 ! A17   A(9,7,11)             108.7019         calculate D2E/DX2 analytically  !
 ! A18   A(10,7,11)            106.7663         calculate D2E/DX2 analytically  !
 ! A19   A(7,8,12)             114.1062         calculate D2E/DX2 analytically  !
 ! A20   A(7,8,13)             112.6197         calculate D2E/DX2 analytically  !
 ! A21   A(7,8,14)             109.4322         calculate D2E/DX2 analytically  !
 ! A22   A(12,8,13)            107.7617         calculate D2E/DX2 analytically  !
 ! A23   A(12,8,14)            105.1321         calculate D2E/DX2 analytically  !
 ! A24   A(13,8,14)            107.3223         calculate D2E/DX2 analytically  !
 ! A25   A(8,12,15)            118.3136         calculate D2E/DX2 analytically  !
 ! A26   A(8,12,17)            122.0618         calculate D2E/DX2 analytically  !
 ! A27   A(15,12,17)           119.595          calculate D2E/DX2 analytically  !
 ! A28   A(8,13,18)            114.2787         calculate D2E/DX2 analytically  !
 ! A29   A(8,13,23)            109.6923         calculate D2E/DX2 analytically  !
 ! A30   A(8,13,24)            109.3092         calculate D2E/DX2 analytically  !
 ! A31   A(18,13,23)           104.9065         calculate D2E/DX2 analytically  !
 ! A32   A(18,13,24)           112.2721         calculate D2E/DX2 analytically  !
 ! A33   A(23,13,24)           105.9528         calculate D2E/DX2 analytically  !
 ! A34   A(12,15,16)           113.1794         calculate D2E/DX2 analytically  !
 ! A35   A(13,18,20)            88.8897         calculate D2E/DX2 analytically  !
 ! A36   A(13,18,21)            87.2197         calculate D2E/DX2 analytically  !
 ! A37   A(19,18,20)            90.7551         calculate D2E/DX2 analytically  !
 ! A38   A(19,18,21)            93.5511         calculate D2E/DX2 analytically  !
 ! A39   A(18,20,26)           110.917          calculate D2E/DX2 analytically  !
 ! A40   A(18,20,27)           119.8833         calculate D2E/DX2 analytically  !
 ! A41   A(26,20,27)           106.7388         calculate D2E/DX2 analytically  !
 ! A42   A(18,21,22)           113.8145         calculate D2E/DX2 analytically  !
 ! A43   A(18,21,25)           113.4271         calculate D2E/DX2 analytically  !
 ! A44   A(22,21,25)           106.7606         calculate D2E/DX2 analytically  !
 ! A45   A(21,25,31)           148.2677         calculate D2E/DX2 analytically  !
 ! A46   A(2,28,33)            110.6781         calculate D2E/DX2 analytically  !
 ! A47   A(2,28,34)            111.7935         calculate D2E/DX2 analytically  !
 ! A48   A(2,28,35)            111.739          calculate D2E/DX2 analytically  !
 ! A49   A(33,28,34)           107.7266         calculate D2E/DX2 analytically  !
 ! A50   A(33,28,35)           107.7989         calculate D2E/DX2 analytically  !
 ! A51   A(34,28,35)           106.8935         calculate D2E/DX2 analytically  !
 ! A52   A(2,29,30)            121.977          calculate D2E/DX2 analytically  !
 ! A53   A(2,29,31)            117.5911         calculate D2E/DX2 analytically  !
 ! A54   A(30,29,31)           120.431          calculate D2E/DX2 analytically  !
 ! A55   A(25,31,29)           114.1764         calculate D2E/DX2 analytically  !
 ! A56   A(25,31,32)           128.9045         calculate D2E/DX2 analytically  !
 ! A57   A(29,31,32)           115.2692         calculate D2E/DX2 analytically  !
 ! A58   L(13,18,19,21,-1)     180.7708         calculate D2E/DX2 analytically  !
 ! A59   L(20,18,21,19,-1)     184.3062         calculate D2E/DX2 analytically  !
 ! A60   L(13,18,19,21,-2)     175.7543         calculate D2E/DX2 analytically  !
 ! A61   L(20,18,21,19,-2)     174.579          calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)             59.4351         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,28)           -58.0984         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,29)          -178.4756         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)            -58.6323         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,28)          -176.1658         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,29)            63.457          calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)           -179.4016         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,28)            63.0649         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,29)           -57.3123         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,28,33)           62.6543         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,28,34)          -57.4386         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,28,35)         -177.1977         calculate D2E/DX2 analytically  !
 ! D13   D(6,2,28,33)          -57.386          calculate D2E/DX2 analytically  !
 ! D14   D(6,2,28,34)         -177.4789         calculate D2E/DX2 analytically  !
 ! D15   D(6,2,28,35)           62.762          calculate D2E/DX2 analytically  !
 ! D16   D(29,2,28,33)        -172.906          calculate D2E/DX2 analytically  !
 ! D17   D(29,2,28,34)          67.0011         calculate D2E/DX2 analytically  !
 ! D18   D(29,2,28,35)         -52.758          calculate D2E/DX2 analytically  !
 ! D19   D(1,2,29,30)          119.6119         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,29,31)          -60.7452         calculate D2E/DX2 analytically  !
 ! D21   D(6,2,29,30)         -117.0427         calculate D2E/DX2 analytically  !
 ! D22   D(6,2,29,31)           62.6002         calculate D2E/DX2 analytically  !
 ! D23   D(28,2,29,30)          -2.7518         calculate D2E/DX2 analytically  !
 ! D24   D(28,2,29,31)         176.8911         calculate D2E/DX2 analytically  !
 ! D25   D(9,7,8,12)            58.2199         calculate D2E/DX2 analytically  !
 ! D26   D(9,7,8,13)           -65.0437         calculate D2E/DX2 analytically  !
 ! D27   D(9,7,8,14)           175.679          calculate D2E/DX2 analytically  !
 ! D28   D(10,7,8,12)          -63.7349         calculate D2E/DX2 analytically  !
 ! D29   D(10,7,8,13)          173.0015         calculate D2E/DX2 analytically  !
 ! D30   D(10,7,8,14)           53.7242         calculate D2E/DX2 analytically  !
 ! D31   D(11,7,8,12)          178.2487         calculate D2E/DX2 analytically  !
 ! D32   D(11,7,8,13)           54.9851         calculate D2E/DX2 analytically  !
 ! D33   D(11,7,8,14)          -64.2921         calculate D2E/DX2 analytically  !
 ! D34   D(7,8,12,15)           43.0495         calculate D2E/DX2 analytically  !
 ! D35   D(7,8,12,17)         -138.9381         calculate D2E/DX2 analytically  !
 ! D36   D(13,8,12,15)         168.9077         calculate D2E/DX2 analytically  !
 ! D37   D(13,8,12,17)         -13.08           calculate D2E/DX2 analytically  !
 ! D38   D(14,8,12,15)         -76.8559         calculate D2E/DX2 analytically  !
 ! D39   D(14,8,12,17)         101.1565         calculate D2E/DX2 analytically  !
 ! D40   D(7,8,13,18)          158.9743         calculate D2E/DX2 analytically  !
 ! D41   D(7,8,13,23)           41.5118         calculate D2E/DX2 analytically  !
 ! D42   D(7,8,13,24)          -74.2556         calculate D2E/DX2 analytically  !
 ! D43   D(12,8,13,18)          32.2419         calculate D2E/DX2 analytically  !
 ! D44   D(12,8,13,23)         -85.2207         calculate D2E/DX2 analytically  !
 ! D45   D(12,8,13,24)         159.0119         calculate D2E/DX2 analytically  !
 ! D46   D(14,8,13,18)         -80.5287         calculate D2E/DX2 analytically  !
 ! D47   D(14,8,13,23)         162.0087         calculate D2E/DX2 analytically  !
 ! D48   D(14,8,13,24)          46.2413         calculate D2E/DX2 analytically  !
 ! D49   D(8,12,15,16)          -2.3232         calculate D2E/DX2 analytically  !
 ! D50   D(17,12,15,16)        179.614          calculate D2E/DX2 analytically  !
 ! D51   D(8,13,18,20)          62.7702         calculate D2E/DX2 analytically  !
 ! D52   D(8,13,18,21)        -122.9554         calculate D2E/DX2 analytically  !
 ! D53   D(23,13,18,20)       -177.0569         calculate D2E/DX2 analytically  !
 ! D54   D(23,13,18,21)         -2.7824         calculate D2E/DX2 analytically  !
 ! D55   D(24,13,18,20)        -62.4511         calculate D2E/DX2 analytically  !
 ! D56   D(24,13,18,21)        111.8234         calculate D2E/DX2 analytically  !
 ! D57   D(13,18,20,26)       -168.0377         calculate D2E/DX2 analytically  !
 ! D58   D(13,18,20,27)         66.846          calculate D2E/DX2 analytically  !
 ! D59   D(19,18,20,26)          7.6677         calculate D2E/DX2 analytically  !
 ! D60   D(19,18,20,27)       -117.4487         calculate D2E/DX2 analytically  !
 ! D61   D(26,20,21,22)        -29.8174         calculate D2E/DX2 analytically  !
 ! D62   D(26,20,21,25)         93.0439         calculate D2E/DX2 analytically  !
 ! D63   D(27,20,21,22)       -154.2988         calculate D2E/DX2 analytically  !
 ! D64   D(27,20,21,25)        -31.4375         calculate D2E/DX2 analytically  !
 ! D65   D(13,18,21,22)        138.7016         calculate D2E/DX2 analytically  !
 ! D66   D(13,18,21,25)        -98.9702         calculate D2E/DX2 analytically  !
 ! D67   D(19,18,21,22)        -37.0527         calculate D2E/DX2 analytically  !
 ! D68   D(19,18,21,25)         85.2755         calculate D2E/DX2 analytically  !
 ! D69   D(18,21,25,31)         11.7501         calculate D2E/DX2 analytically  !
 ! D70   D(22,21,25,31)        137.9121         calculate D2E/DX2 analytically  !
 ! D71   D(21,25,31,29)         -8.1208         calculate D2E/DX2 analytically  !
 ! D72   D(21,25,31,32)       -172.609          calculate D2E/DX2 analytically  !
 ! D73   D(2,29,31,25)        -169.0921         calculate D2E/DX2 analytically  !
 ! D74   D(2,29,31,32)          -2.3974         calculate D2E/DX2 analytically  !
 ! D75   D(30,29,31,25)         10.5565         calculate D2E/DX2 analytically  !
 ! D76   D(30,29,31,32)        177.2512         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Mar  5 03:36:43 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.867277    1.506296   -0.468941
      2          6           0       -4.107003    0.360333    0.179169
      3          1           0       -5.851339    1.587728   -0.023554
      4          1           0       -5.005233    1.316387   -1.526091
      5          1           0       -4.341878    2.447117   -0.352152
      6          1           0       -4.640531   -0.574791    0.044348
      7          6           0        3.102383    2.880173   -0.475116
      8          6           0        2.508676    1.670122    0.233736
      9          1           0        3.246161    2.687647   -1.533082
     10          1           0        4.052214    3.178417   -0.044006
     11          1           0        2.430335    3.722439   -0.363524
     12          6           0        3.344887    0.407274    0.111677
     13          7           0        1.148988    1.354315   -0.229041
     14          1           0        2.449363    1.869102    1.300508
     15          8           0        4.645075    0.505198    0.258529
     16          1           0        4.941337    1.403224    0.398722
     17          8           0        2.848227   -0.671346   -0.078456
     18         29           0        0.562557   -0.562616    0.139035
     19         17           0        0.076351   -2.731931    0.555601
     20          8           0        0.736585   -0.182169    2.174682
     21          8           0        0.231909   -0.747113   -1.907691
     22          1           0        0.519860   -1.582693   -2.271320
     23          1           0        1.099662    1.452950   -1.233948
     24          1           0        0.502691    2.030963    0.148036
     25          1           0       -0.688550   -0.639455   -2.156689
     26          1           0        0.691826   -0.993743    2.678787
     27          1           0        0.142352    0.436757    2.596017
     28          7           0       -3.995656    0.573188    1.649189
     29          6           0       -2.698795    0.183041   -0.348900
     30          8           0       -1.739450    0.272267    0.361470
     31          8           0       -2.557304   -0.082986   -1.628997
     32          1           0       -3.374531   -0.178348   -2.119600
     33          1           0       -4.914213    0.583013    2.080439
     34          1           0       -3.541293    1.454444    1.869230
     35          1           0       -3.451269   -0.158866    2.095023
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520294   0.000000
     3  H    1.083226   2.142499   0.000000
     4  H    1.082895   2.151458   1.745605   0.000000
     5  H    1.083895   2.166134   1.767766   1.759750   0.000000
     6  H    2.155412   1.085028   2.479345   2.485124   3.062407
     7  C    8.087215   7.665045   9.057784   8.323666   7.457860
     8  C    7.411159   6.744311   8.364379   7.725345   6.919327
     9  H    8.267760   7.900456   9.287249   8.364563   7.683150
    10  H    9.084816   8.635058  10.030507   9.364886   8.431521
    11  H    7.627421   7.371232   8.559130   7.901160   6.891259
    12  C    8.305697   7.452343   9.272665   8.557644   7.966333
    13  N    6.022964   5.364707   7.007231   6.289533   5.599910
    14  H    7.536299   6.820536   8.410348   7.991630   7.013298
    15  O    9.592510   8.753636  10.555858   9.847403   9.214625
    16  H    9.847455   9.110888  10.802509  10.131471   9.371852
    17  O    8.026432   7.036047   8.988264   8.229434   7.842024
    18  Cu   5.842357   4.760067   6.766719   6.107667   5.775227
    19  Cl   6.591791   5.215768   7.357470   6.822376   6.867845
    20  O    6.422066   5.266566   7.166974   6.993559   6.252106
    21  O    5.757564   4.940402   6.782872   5.641924   5.791574
    22  H    6.466194   5.584631   7.462988   6.283844   6.599930
    23  H    6.016016   5.504550   7.056886   6.113407   5.601455
    24  H    5.430699   4.903188   6.371782   5.800910   4.888070
    25  H    4.991442   4.259299   6.013734   4.780871   5.111760
    26  H    6.860176   5.577667   7.535227   7.448100   6.809133
    27  H    5.969444   4.889173   6.641627   6.653056   5.730756
    28  N    2.473235   1.489518   2.696464   3.413795   2.763484
    29  C    2.543173   1.514378   3.466631   2.826643   2.797459
    30  O    3.463483   2.376194   4.334318   3.913875   3.465814
    31  O    3.034389   2.422305   4.027331   2.821559   3.349098
    32  H    2.791234   2.472049   3.694186   2.290344   3.309486
    33  H    2.711825   2.077499   2.512856   3.681465   3.117684
    34  H    2.688489   2.091271   2.989433   3.700052   2.561421
    35  H    3.369237   2.090467   3.646820   4.207570   3.684155
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.494665   0.000000
     8  C    7.495777   1.522886   0.000000
     9  H    8.679384   1.084910   2.168153   0.000000
    10  H    9.468802   1.084890   2.175915   1.762930   0.000000
    11  H    8.284304   1.083288   2.138893   1.761883   1.740271
    12  C    8.045861   2.553109   1.519517   2.813375   2.864225
    13  N    6.108578   2.490892   1.470594   2.806498   3.433701
    14  H    7.603758   2.145121   1.086791   3.055182   2.468028
    15  O    9.350654   2.925516   2.433487   3.151177   2.754834
    16  H    9.790317   2.515298   2.452813   2.873192   2.034173
    17  O    7.490388   3.582627   2.386468   3.682000   4.033788
    18  Cu   5.203964   4.322117   2.963354   4.534525   5.119233
    19  Cl   5.211872   6.458712   5.039630   6.616806   7.148373
    20  O    5.797055   4.690029   3.215364   5.318019   5.216274
    21  O    5.251745   4.842426   3.951253   4.585153   5.786004
    22  H    5.745244   5.460123   4.561962   5.119914   6.332979
    23  H    6.220578   2.573651   2.046113   2.494276   3.620878
    24  H    5.766580   2.804973   2.039982   3.283903   3.735324
    25  H    4.524036   5.439360   4.611999   5.190419   6.443169
    26  H    5.962367   5.546630   4.046652   6.149561   6.009387
    27  H    5.514545   4.915681   3.563853   5.634678   5.456505
    28  N    2.075870   7.759961   6.746340   8.187899   8.626838
    29  C    2.121154   6.398758   5.446892   6.558798   7.391980
    30  O    3.038807   5.562768   4.474024   5.854887   6.492572
    31  O    2.716945   6.491826   5.675149   6.431626   7.538878
    32  H    2.538227   7.349101   6.600542   7.238196   8.410262
    33  H    2.358194   8.722018   7.726021   9.169445   9.573202
    34  H    2.942161   7.187982   6.270844   7.691947   8.018348
    35  H    2.406784   7.667576   6.506192   8.131503   8.486175
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.471677   0.000000
    13  N    2.695913   2.415563   0.000000
    14  H    2.490829   2.086198   2.072558   0.000000
    15  O    3.955081   1.312114   3.630612   2.786952   0.000000
    16  H    3.502129   1.903408   3.844266   2.690761   0.955968
    17  O    4.422809   1.202598   2.648281   2.917963   2.174045
    18  Cu   4.701368   2.946658   2.038139   3.289727   4.221546
    19  Cl   6.931445   4.553571   4.296932   5.230255   5.607182
    20  O    4.955527   3.377377   2.882489   2.811672   4.406859
    21  O    5.214827   3.886012   2.841637   4.696192   5.073148
    22  H    5.952649   4.197549   3.632179   5.328773   5.270372
    23  H    2.771084   2.818719   1.010940   2.901437   3.961776
    24  H    2.615071   3.273494   1.008830   2.268021   4.415825
    25  H    5.654114   4.744443   3.326785   5.300147   5.965824
    26  H    5.875410   3.948624   3.765347   3.631042   4.871616
    27  H    4.978901   4.053275   3.136268   3.008696   5.073760
    28  N    7.433852   7.501669   5.532203   6.583254   8.752187
    29  C    6.231816   6.065352   4.023889   5.662762   7.375986
    30  O    5.460441   5.092259   3.140479   4.580155   6.389601
    31  O    6.399940   6.173019   4.214536   6.120405   7.468800
    32  H    7.210853   7.104373   5.136681   7.057402   8.392664
    33  H    8.352924   8.492328   6.533836   7.515621   9.731669
    34  H    6.766782   7.183664   5.139212   6.031860   8.397144
    35  H    7.463394   7.102247   5.371532   6.289782   8.328533
                   16         17         18         19         20
    16  H    0.000000
    17  O    2.985405   0.000000
    18  Cu   4.806836   2.298567   0.000000
    19  Cl   6.386877   3.511601   2.261824   0.000000
    20  O    4.831919   3.126493   2.078193   3.091702   0.000000
    21  O    5.667645   3.193269   2.081455   3.167255   4.152064
    22  H    5.966094   3.325733   2.617669   3.083655   4.666409
    23  H    4.174511   2.984170   2.497213   4.665070   3.797920
    24  H    4.489819   3.585430   2.594286   4.799274   3.009976
    25  H    6.511397   4.102300   2.615630   3.509991   4.582673
    26  H    5.385395   3.515166   2.579326   2.812121   0.956440
    27  H    5.365857   3.962632   2.685531   3.769381   0.955879
    28  N    9.062144   7.167451   4.934362   5.357330   4.820872
    29  C    7.772991   5.618948   3.380903   4.125120   4.278280
    30  O    6.775940   4.704330   2.458809   3.515682   3.102418
    31  O    7.908861   5.654212   3.617944   4.327299   5.032645
    32  H    8.831589   6.567498   4.555190   5.058267   5.944926
    33  H   10.031589   8.154123   5.922544   6.182209   5.703148
    34  H    8.609298   7.009881   4.889140   5.686712   4.590429
    35  H    8.703642   6.683584   4.483270   4.629750   4.188676
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.955687   0.000000
    23  H    2.459106   3.259976   0.000000
    24  H    3.466561   4.348803   1.612561   0.000000
    25  H    0.959601   1.537236   2.902984   3.723163   0.000000
    26  H    4.616073   4.987985   4.632723   3.948331   5.041109
    27  H    4.657569   5.283148   4.076483   2.943458   4.943363
    28  N    5.680395   6.356736   5.920196   4.961219   5.185765
    29  C    3.447323   4.144062   4.101738   3.729782   2.825895
    30  O    3.174032   3.934074   3.464091   2.857580   2.876934
    31  O    2.880702   3.482907   3.986047   4.121917   2.019990
    32  H    3.657158   4.142642   4.843957   5.005604   2.725525
    33  H    6.645072   7.290901   6.921607   5.930732   6.107692
    34  H    5.774862   6.546855   5.582847   4.432684   5.360091
    35  H    5.471156   6.071417   5.864382   4.921373   5.093195
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.534634   0.000000
    28  N    5.048547   4.247141   0.000000
    29  C    4.695532   4.099881   2.413799   0.000000
    30  O    3.589406   2.925992   2.615194   1.197051   0.000000
    31  O    5.472050   5.040735   3.639495   1.315080   2.181066
    32  H    6.342290   5.914715   3.892861   1.929403   3.005370
    33  H    5.854216   5.084885   1.014801   3.312061   3.623608
    34  H    4.956641   3.890134   1.015616   2.691908   2.630118
    35  H    4.266501   3.676938   1.015396   2.579899   2.474148
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.957937   0.000000
    33  H    4.445052   4.537689   0.000000
    34  H    3.945822   4.313303   1.639790   0.000000
    35  H    3.830569   4.215367   1.640366   1.631519   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.00D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.815962   -1.683543   -0.273748
      2          6           0        4.088313   -0.428631    0.181244
      3          1           0        5.795102   -1.723672    0.187828
      4          1           0        4.964311   -1.664794   -1.346270
      5          1           0        4.261480   -2.578730   -0.016808
      6          1           0        4.650826    0.457881   -0.092547
      7          6           0       -3.191942   -2.805277   -0.138690
      8          6           0       -2.564562   -1.517673    0.378662
      9          1           0       -3.325109   -2.775737   -1.214991
     10          1           0       -4.152348   -3.004498    0.324901
     11          1           0       -2.546509   -3.639383    0.108689
     12          6           0       -3.361148   -0.265081    0.054019
     13          7           0       -1.193819   -1.318166   -0.115209
     14          1           0       -2.516055   -1.549715    1.463897
     15          8           0       -4.664358   -0.300433    0.202471
     16          1           0       -4.988605   -1.156497    0.477958
     17          8           0       -2.830849    0.755587   -0.297068
     18         29           0       -0.550559    0.614507   -0.044505
     19         17           0        0.000043    2.806888    0.033920
     20          8           0       -0.745094    0.561120    2.023874
     21          8           0       -0.205432    0.468063   -2.091917
     22          1           0       -0.466051    1.244947   -2.583716
     23          1           0       -1.143127   -1.573551   -1.092045
     24          1           0       -0.570216   -1.946632    0.368412
     25          1           0        0.712381    0.295755   -2.312743
     26          1           0       -0.677708    1.439629    2.395971
     27          1           0       -0.171957   -0.001920    2.541758
     28          7           0        3.964046   -0.406510    1.665405
     29          6           0        2.688529   -0.294190   -0.380779
     30          8           0        1.723792   -0.243254    0.326058
     31          8           0        2.560876   -0.226748   -1.687910
     32          1           0        3.382786   -0.233188   -2.179913
     33          1           0        4.879968   -0.376202    2.101280
     34          1           0        3.481937   -1.228902    2.015716
     35          1           0        3.440389    0.401835    1.986950
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6006146      0.2193020      0.1951237
 Leave Link  202 at Fri Mar  5 03:36:43 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.3975973803 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2637
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     156
 GePol: Fraction of low-weight points (<1% of avg)   =       5.92%
 GePol: Cavity surface area                          =    349.288 Ang**2
 GePol: Cavity volume                                =    366.209 Ang**3
 Leave Link  301 at Fri Mar  5 03:36:43 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.82D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   543   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Mar  5 03:36:44 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Mar  5 03:36:45 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-13961.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Fri Mar  5 03:36:46 2021, MaxMem=   805306368 cpu:         5.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20861307.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2622.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.63D-15 for   2199   1315.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.22D-15 for   2622.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.33D-10 for   2287   1793.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.55D-15 for   1241.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.12D-15 for   1798    574.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for     89.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.74D-16 for   2627    206.
 E= -2901.20015207730    
 DIIS: error= 6.88D-08 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20015207730     IErMin= 1 ErrMin= 6.88D-08
 ErrMax= 6.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-13 BMatP= 3.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.15D-09 MaxDP=1.09D-07              OVMax= 4.30D-07

 Error on total polarization charges =  0.01186
 SCF Done:  E(UBHandHLYP) =  -2901.20015208     A.U. after    1 cycles
            NFock=  1  Conv=0.12D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896918415964D+03 PE=-1.071972834923D+04 EE= 2.989212183809D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Fri Mar  5 03:38:19 2021, MaxMem=   805306368 cpu:       370.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   529
 NBasis=   529 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    529 NOA=    81 NOB=    80 NVA=   448 NVB=   449

 **** Warning!!: The largest alpha MO coefficient is  0.88146274D+02


 **** Warning!!: The largest beta MO coefficient is  0.88521844D+02

 Leave Link  801 at Fri Mar  5 03:38:19 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    35.
 Will process     36 centers per pass.
 Leave Link 1101 at Fri Mar  5 03:38:20 2021, MaxMem=   805306368 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Mar  5 03:38:20 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    35.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=     805305984.
 G2DrvN: will do    36 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Mar  5 04:13:07 2021, MaxMem=   805306368 cpu:      8345.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=     805304956 using IRadAn=       1.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 108 IRICut=     270 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  108 NMatS0=    108 NMatT0=    0 NMatD0=  108 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   108 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    105 vectors produced by pass  0 Test12= 7.22D-14 1.00D-09 XBig12= 1.15D+02 2.49D+00.
 AX will form   105 AO Fock derivatives at one time.
    105 vectors produced by pass  1 Test12= 7.22D-14 1.00D-09 XBig12= 7.62D+00 3.37D-01.
    105 vectors produced by pass  2 Test12= 7.22D-14 1.00D-09 XBig12= 2.30D-01 6.84D-02.
    105 vectors produced by pass  3 Test12= 7.22D-14 1.00D-09 XBig12= 2.80D-03 5.98D-03.
    105 vectors produced by pass  4 Test12= 7.22D-14 1.00D-09 XBig12= 2.56D-05 4.78D-04.
    105 vectors produced by pass  5 Test12= 7.22D-14 1.00D-09 XBig12= 2.67D-07 3.49D-05.
     90 vectors produced by pass  6 Test12= 7.22D-14 1.00D-09 XBig12= 2.45D-09 3.59D-06.
     38 vectors produced by pass  7 Test12= 7.22D-14 1.00D-09 XBig12= 2.26D-11 3.13D-07.
      3 vectors produced by pass  8 Test12= 7.22D-14 1.00D-09 XBig12= 2.12D-13 2.31D-08.
      2 vectors produced by pass  9 Test12= 7.22D-14 1.00D-09 XBig12= 3.73D-15 3.25D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   763 with   108 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      168.25 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Mar  5 06:11:14 2021, MaxMem=   805306368 cpu:     28347.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38676-102.75381 -39.75958 -34.84459 -34.83102
 Alpha  occ. eigenvalues --  -34.80300 -19.78701 -19.76390 -19.74402 -19.73937
 Alpha  occ. eigenvalues --  -19.73265 -19.71130 -14.95528 -14.85935 -10.79441
 Alpha  occ. eigenvalues --  -10.76833 -10.70783 -10.67157 -10.61876 -10.60226
 Alpha  occ. eigenvalues --   -9.83057  -7.48125  -7.47792  -7.47789  -4.78921
 Alpha  occ. eigenvalues --   -3.25134  -3.22484  -3.16931  -1.32667  -1.30408
 Alpha  occ. eigenvalues --   -1.23632  -1.21800  -1.21377  -1.21193  -1.17235
 Alpha  occ. eigenvalues --   -1.08823  -0.94758  -0.90474  -0.87437  -0.82253
 Alpha  occ. eigenvalues --   -0.79874  -0.78093  -0.75567  -0.72367  -0.69677
 Alpha  occ. eigenvalues --   -0.68252  -0.67963  -0.67068  -0.65615  -0.65254
 Alpha  occ. eigenvalues --   -0.63754  -0.62158  -0.60842  -0.60318  -0.59273
 Alpha  occ. eigenvalues --   -0.58732  -0.57931  -0.57329  -0.56162  -0.55484
 Alpha  occ. eigenvalues --   -0.54872  -0.54452  -0.53357  -0.52779  -0.51091
 Alpha  occ. eigenvalues --   -0.50786  -0.50470  -0.50226  -0.48606  -0.48405
 Alpha  occ. eigenvalues --   -0.47320  -0.46765  -0.45892  -0.45398  -0.43383
 Alpha  occ. eigenvalues --   -0.42235  -0.40941  -0.39750  -0.36610  -0.34928
 Alpha  occ. eigenvalues --   -0.34912
 Alpha virt. eigenvalues --   -0.01377  -0.00523   0.00678   0.00776   0.01344
 Alpha virt. eigenvalues --    0.02202   0.02520   0.02914   0.03404   0.04075
 Alpha virt. eigenvalues --    0.04524   0.04876   0.05105   0.05570   0.06002
 Alpha virt. eigenvalues --    0.06328   0.06993   0.07470   0.07787   0.08013
 Alpha virt. eigenvalues --    0.08617   0.08795   0.08962   0.09446   0.09871
 Alpha virt. eigenvalues --    0.10632   0.10965   0.11366   0.11708   0.12302
 Alpha virt. eigenvalues --    0.12724   0.13088   0.13122   0.13343   0.13608
 Alpha virt. eigenvalues --    0.13906   0.14113   0.14298   0.14809   0.15079
 Alpha virt. eigenvalues --    0.15484   0.15588   0.15948   0.16058   0.16365
 Alpha virt. eigenvalues --    0.16554   0.16868   0.17396   0.18006   0.18058
 Alpha virt. eigenvalues --    0.18576   0.18617   0.18835   0.19570   0.19791
 Alpha virt. eigenvalues --    0.20011   0.20317   0.20555   0.21590   0.21801
 Alpha virt. eigenvalues --    0.22062   0.22140   0.22458   0.23101   0.23975
 Alpha virt. eigenvalues --    0.24330   0.24648   0.25292   0.25511   0.25929
 Alpha virt. eigenvalues --    0.26441   0.26968   0.27158   0.27640   0.27811
 Alpha virt. eigenvalues --    0.27926   0.28448   0.28757   0.29105   0.29478
 Alpha virt. eigenvalues --    0.30131   0.30680   0.31092   0.31191   0.31592
 Alpha virt. eigenvalues --    0.32327   0.32892   0.33157   0.33529   0.34169
 Alpha virt. eigenvalues --    0.34469   0.34635   0.35210   0.35967   0.36115
 Alpha virt. eigenvalues --    0.36965   0.37049   0.38055   0.38577   0.38823
 Alpha virt. eigenvalues --    0.39625   0.40190   0.40984   0.41356   0.41794
 Alpha virt. eigenvalues --    0.42421   0.42558   0.43654   0.44191   0.45599
 Alpha virt. eigenvalues --    0.45762   0.46511   0.48039   0.48355   0.48548
 Alpha virt. eigenvalues --    0.48686   0.49175   0.50286   0.51085   0.51290
 Alpha virt. eigenvalues --    0.51871   0.52701   0.53997   0.55375   0.56440
 Alpha virt. eigenvalues --    0.56883   0.57091   0.57713   0.58644   0.59479
 Alpha virt. eigenvalues --    0.59922   0.60875   0.61289   0.62147   0.62556
 Alpha virt. eigenvalues --    0.63196   0.64926   0.66122   0.66849   0.67092
 Alpha virt. eigenvalues --    0.68224   0.68594   0.68898   0.69281   0.70087
 Alpha virt. eigenvalues --    0.71502   0.71658   0.72898   0.73511   0.73738
 Alpha virt. eigenvalues --    0.74607   0.75314   0.76041   0.76515   0.77334
 Alpha virt. eigenvalues --    0.78615   0.79262   0.79957   0.81676   0.82082
 Alpha virt. eigenvalues --    0.83522   0.84017   0.85420   0.86903   0.87194
 Alpha virt. eigenvalues --    0.89562   0.92027   0.94095   0.94403   0.95817
 Alpha virt. eigenvalues --    0.98433   1.00116   1.01208   1.02016   1.02544
 Alpha virt. eigenvalues --    1.03700   1.05229   1.05575   1.06485   1.09460
 Alpha virt. eigenvalues --    1.10659   1.12395   1.12955   1.13922   1.14405
 Alpha virt. eigenvalues --    1.15478   1.16439   1.16837   1.17662   1.18372
 Alpha virt. eigenvalues --    1.20335   1.20932   1.22740   1.23010   1.23977
 Alpha virt. eigenvalues --    1.25324   1.25858   1.26554   1.27429   1.29164
 Alpha virt. eigenvalues --    1.29871   1.31061   1.32297   1.33759   1.35524
 Alpha virt. eigenvalues --    1.36921   1.38336   1.39972   1.40863   1.41716
 Alpha virt. eigenvalues --    1.43259   1.45919   1.47969   1.48349   1.49527
 Alpha virt. eigenvalues --    1.49723   1.51183   1.52954   1.53306   1.53972
 Alpha virt. eigenvalues --    1.55148   1.56071   1.56543   1.57063   1.58691
 Alpha virt. eigenvalues --    1.60452   1.62513   1.63084   1.63669   1.64902
 Alpha virt. eigenvalues --    1.67088   1.68191   1.69319   1.69950   1.71176
 Alpha virt. eigenvalues --    1.71546   1.72231   1.73689   1.74167   1.74597
 Alpha virt. eigenvalues --    1.76703   1.77015   1.78124   1.79362   1.80714
 Alpha virt. eigenvalues --    1.82166   1.82650   1.83073   1.83987   1.85368
 Alpha virt. eigenvalues --    1.86235   1.88032   1.88310   1.89845   1.90464
 Alpha virt. eigenvalues --    1.91461   1.92694   1.94190   1.95324   1.96527
 Alpha virt. eigenvalues --    1.97497   1.98990   2.00674   2.02711   2.03204
 Alpha virt. eigenvalues --    2.05533   2.06516   2.06838   2.08504   2.10354
 Alpha virt. eigenvalues --    2.12177   2.13773   2.15752   2.17315   2.18032
 Alpha virt. eigenvalues --    2.19912   2.20310   2.20943   2.21553   2.22414
 Alpha virt. eigenvalues --    2.23811   2.25639   2.26994   2.28384   2.31035
 Alpha virt. eigenvalues --    2.31744   2.34867   2.37714   2.38152   2.38776
 Alpha virt. eigenvalues --    2.40138   2.42133   2.45341   2.47549   2.50697
 Alpha virt. eigenvalues --    2.51204   2.52218   2.58132   2.58859   2.59260
 Alpha virt. eigenvalues --    2.60082   2.61307   2.62354   2.63893   2.65275
 Alpha virt. eigenvalues --    2.65656   2.66328   2.68186   2.68782   2.70258
 Alpha virt. eigenvalues --    2.70720   2.72246   2.73058   2.75673   2.76402
 Alpha virt. eigenvalues --    2.77631   2.78464   2.79276   2.79931   2.80771
 Alpha virt. eigenvalues --    2.81422   2.83084   2.86530   2.87431   2.87450
 Alpha virt. eigenvalues --    2.90717   2.92821   2.96254   2.97021   2.98758
 Alpha virt. eigenvalues --    3.00889   3.01484   3.03889   3.05569   3.06304
 Alpha virt. eigenvalues --    3.06626   3.10278   3.11168   3.12605   3.13827
 Alpha virt. eigenvalues --    3.14674   3.17192   3.18849   3.21245   3.21956
 Alpha virt. eigenvalues --    3.23336   3.24409   3.26309   3.26474   3.27346
 Alpha virt. eigenvalues --    3.29790   3.32362   3.36107   3.40210   3.41796
 Alpha virt. eigenvalues --    3.42859   3.43629   3.44362   3.46819   3.49188
 Alpha virt. eigenvalues --    3.51032   3.66940   3.67785   3.68178   3.69935
 Alpha virt. eigenvalues --    3.82265   3.82499   3.82893   3.86238   3.93177
 Alpha virt. eigenvalues --    3.94409   3.94755   3.95162   3.95843   3.99936
 Alpha virt. eigenvalues --    4.02315   4.03436   4.03567   4.05269   4.06657
 Alpha virt. eigenvalues --    4.08513   4.09833   4.12652   4.15030   4.16413
 Alpha virt. eigenvalues --    4.17128   4.19724   4.24391   4.28152   4.36775
 Alpha virt. eigenvalues --    4.37562   4.49875   4.80273   4.82626   4.87755
 Alpha virt. eigenvalues --    4.93752   4.98601   5.15538   5.17356   5.24461
 Alpha virt. eigenvalues --    5.25197   5.27539   5.29855   5.46207   5.49148
 Alpha virt. eigenvalues --    5.57901   5.60308   5.65462   5.69089   5.83138
 Alpha virt. eigenvalues --    5.84131   5.84779   5.87088   6.10118   6.13150
 Alpha virt. eigenvalues --    7.62423   7.62629   7.65594   7.74679   7.79985
 Alpha virt. eigenvalues --   10.08416  10.12802  10.17751  10.29285  24.17269
 Alpha virt. eigenvalues --   24.21043  24.24884  24.25800  24.37244  24.38741
 Alpha virt. eigenvalues --   26.34595  26.37099  26.83810  32.91447  36.02222
 Alpha virt. eigenvalues --   36.10659  43.71803  43.75468  43.84129  50.45427
 Alpha virt. eigenvalues --   50.47824  50.51239  50.54002  50.59928  50.62397
 Alpha virt. eigenvalues --  185.45232 217.13609 982.24103
  Beta  occ. eigenvalues -- -325.38670-102.75321 -39.72981 -34.80470 -34.80023
  Beta  occ. eigenvalues --  -34.79468 -19.78701 -19.76390 -19.74239 -19.73773
  Beta  occ. eigenvalues --  -19.73264 -19.71124 -14.95528 -14.85726 -10.79442
  Beta  occ. eigenvalues --  -10.76831 -10.70783 -10.67163 -10.61876 -10.60219
  Beta  occ. eigenvalues --   -9.82997  -7.47920  -7.47759  -7.47755  -4.72281
  Beta  occ. eigenvalues --   -3.14753  -3.13980  -3.13339  -1.32667  -1.30404
  Beta  occ. eigenvalues --   -1.23630  -1.21506  -1.21198  -1.20989  -1.17235
  Beta  occ. eigenvalues --   -1.08491  -0.94758  -0.90361  -0.86930  -0.82252
  Beta  occ. eigenvalues --   -0.79853  -0.78092  -0.75544  -0.72364  -0.69676
  Beta  occ. eigenvalues --   -0.68126  -0.67840  -0.66840  -0.65580  -0.63735
  Beta  occ. eigenvalues --   -0.62006  -0.60616  -0.60316  -0.59102  -0.58001
  Beta  occ. eigenvalues --   -0.57887  -0.57022  -0.55091  -0.54509  -0.53472
  Beta  occ. eigenvalues --   -0.52787  -0.52219  -0.51792  -0.50909  -0.50832
  Beta  occ. eigenvalues --   -0.50341  -0.50073  -0.48462  -0.48318  -0.47004
  Beta  occ. eigenvalues --   -0.46113  -0.45827  -0.45179  -0.43665  -0.43143
  Beta  occ. eigenvalues --   -0.41421  -0.39421  -0.38365  -0.34749  -0.34734
  Beta virt. eigenvalues --   -0.04514  -0.01286  -0.00515   0.00682   0.00784
  Beta virt. eigenvalues --    0.01364   0.02232   0.02535   0.02920   0.03413
  Beta virt. eigenvalues --    0.04155   0.04546   0.04907   0.05114   0.05592
  Beta virt. eigenvalues --    0.06006   0.06333   0.07006   0.07501   0.07799
  Beta virt. eigenvalues --    0.08067   0.08621   0.08805   0.08976   0.09470
  Beta virt. eigenvalues --    0.09879   0.10648   0.10994   0.11373   0.11721
  Beta virt. eigenvalues --    0.12319   0.12734   0.13104   0.13192   0.13379
  Beta virt. eigenvalues --    0.13616   0.13918   0.14139   0.14381   0.14835
  Beta virt. eigenvalues --    0.15135   0.15498   0.15618   0.15958   0.16101
  Beta virt. eigenvalues --    0.16449   0.16572   0.16877   0.17434   0.18039
  Beta virt. eigenvalues --    0.18088   0.18599   0.18681   0.18845   0.19603
  Beta virt. eigenvalues --    0.19823   0.20020   0.20326   0.20580   0.21615
  Beta virt. eigenvalues --    0.21839   0.22088   0.22166   0.22493   0.23131
  Beta virt. eigenvalues --    0.24005   0.24350   0.24683   0.25305   0.25542
  Beta virt. eigenvalues --    0.25971   0.26481   0.27004   0.27210   0.27687
  Beta virt. eigenvalues --    0.27831   0.27961   0.28476   0.28775   0.29128
  Beta virt. eigenvalues --    0.29545   0.30147   0.30735   0.31124   0.31206
  Beta virt. eigenvalues --    0.31632   0.32358   0.32947   0.33203   0.33550
  Beta virt. eigenvalues --    0.34194   0.34506   0.34667   0.35276   0.36047
  Beta virt. eigenvalues --    0.36145   0.37012   0.37174   0.38205   0.38624
  Beta virt. eigenvalues --    0.38833   0.39711   0.40316   0.41030   0.41379
  Beta virt. eigenvalues --    0.41820   0.42437   0.42605   0.43687   0.44250
  Beta virt. eigenvalues --    0.45655   0.45816   0.46553   0.48106   0.48437
  Beta virt. eigenvalues --    0.48621   0.48711   0.49256   0.50306   0.51136
  Beta virt. eigenvalues --    0.51369   0.51935   0.52924   0.54089   0.55425
  Beta virt. eigenvalues --    0.56496   0.56914   0.57149   0.57742   0.58720
  Beta virt. eigenvalues --    0.59505   0.59975   0.60894   0.61324   0.62199
  Beta virt. eigenvalues --    0.62582   0.63229   0.64947   0.66142   0.66876
  Beta virt. eigenvalues --    0.67115   0.68243   0.68620   0.68938   0.69304
  Beta virt. eigenvalues --    0.70113   0.71542   0.71673   0.72924   0.73565
  Beta virt. eigenvalues --    0.73749   0.74662   0.75415   0.76056   0.76540
  Beta virt. eigenvalues --    0.77372   0.78677   0.79324   0.80006   0.81722
  Beta virt. eigenvalues --    0.82119   0.83562   0.84114   0.85498   0.86933
  Beta virt. eigenvalues --    0.87232   0.90194   0.92363   0.94486   0.94599
  Beta virt. eigenvalues --    0.95937   0.98548   1.00174   1.01269   1.02107
  Beta virt. eigenvalues --    1.02658   1.03784   1.05260   1.05654   1.06738
  Beta virt. eigenvalues --    1.09558   1.10708   1.12451   1.13045   1.14180
  Beta virt. eigenvalues --    1.14558   1.15526   1.16545   1.16973   1.17749
  Beta virt. eigenvalues --    1.18569   1.20393   1.20960   1.22756   1.23056
  Beta virt. eigenvalues --    1.24038   1.25403   1.25916   1.26590   1.27496
  Beta virt. eigenvalues --    1.29262   1.29972   1.31145   1.32407   1.33837
  Beta virt. eigenvalues --    1.35627   1.36966   1.38499   1.40107   1.40926
  Beta virt. eigenvalues --    1.41763   1.43444   1.45984   1.48038   1.48417
  Beta virt. eigenvalues --    1.49537   1.49744   1.51222   1.52982   1.53315
  Beta virt. eigenvalues --    1.53995   1.55158   1.56079   1.56569   1.57104
  Beta virt. eigenvalues --    1.58721   1.60578   1.62573   1.63164   1.63938
  Beta virt. eigenvalues --    1.65063   1.67184   1.68212   1.69357   1.69998
  Beta virt. eigenvalues --    1.71293   1.71612   1.72283   1.73914   1.74198
  Beta virt. eigenvalues --    1.74735   1.76729   1.77267   1.78694   1.79395
  Beta virt. eigenvalues --    1.80904   1.82245   1.82752   1.83111   1.84075
  Beta virt. eigenvalues --    1.85377   1.86496   1.88184   1.88389   1.90178
  Beta virt. eigenvalues --    1.90586   1.91491   1.92764   1.94289   1.95604
  Beta virt. eigenvalues --    1.96630   1.97542   1.99223   2.01093   2.02931
  Beta virt. eigenvalues --    2.03312   2.05837   2.06687   2.07243   2.08621
  Beta virt. eigenvalues --    2.10455   2.12209   2.13890   2.15870   2.17826
  Beta virt. eigenvalues --    2.18154   2.20033   2.20377   2.21125   2.21993
  Beta virt. eigenvalues --    2.22453   2.24275   2.26211   2.27495   2.28860
  Beta virt. eigenvalues --    2.31402   2.32779   2.35366   2.38134   2.38553
  Beta virt. eigenvalues --    2.39226   2.40240   2.42795   2.45581   2.47657
  Beta virt. eigenvalues --    2.50728   2.51379   2.52479   2.58236   2.58911
  Beta virt. eigenvalues --    2.59270   2.60108   2.61339   2.62753   2.63960
  Beta virt. eigenvalues --    2.65322   2.65667   2.66412   2.68243   2.68807
  Beta virt. eigenvalues --    2.70325   2.70775   2.72304   2.73161   2.75684
  Beta virt. eigenvalues --    2.76711   2.77657   2.78491   2.79339   2.79983
  Beta virt. eigenvalues --    2.80782   2.81549   2.83088   2.86590   2.87470
  Beta virt. eigenvalues --    2.87644   2.90735   2.92837   2.96305   2.97042
  Beta virt. eigenvalues --    2.98862   3.00918   3.01519   3.03921   3.05604
  Beta virt. eigenvalues --    3.06319   3.06631   3.10290   3.11174   3.12650
  Beta virt. eigenvalues --    3.13933   3.14784   3.17253   3.18854   3.21369
  Beta virt. eigenvalues --    3.22397   3.23473   3.24465   3.26447   3.26618
  Beta virt. eigenvalues --    3.27508   3.29944   3.32364   3.36178   3.40240
  Beta virt. eigenvalues --    3.41863   3.42953   3.43764   3.44457   3.46885
  Beta virt. eigenvalues --    3.49195   3.51059   3.66961   3.67789   3.68191
  Beta virt. eigenvalues --    3.70051   3.82352   3.82737   3.83102   3.86538
  Beta virt. eigenvalues --    3.93306   3.94553   3.94899   3.95848   3.95999
  Beta virt. eigenvalues --    4.00247   4.03696   4.04862   4.05601   4.06280
  Beta virt. eigenvalues --    4.08409   4.10408   4.11103   4.15525   4.16390
  Beta virt. eigenvalues --    4.16573   4.17861   4.21167   4.25344   4.29571
  Beta virt. eigenvalues --    4.37034   4.37602   4.50204   4.80273   4.82627
  Beta virt. eigenvalues --    4.87878   4.93754   4.98706   5.15542   5.17357
  Beta virt. eigenvalues --    5.24636   5.25330   5.27642   5.29959   5.46237
  Beta virt. eigenvalues --    5.49175   5.57905   5.60404   5.65706   5.69258
  Beta virt. eigenvalues --    5.83162   5.84183   5.84842   5.87167   6.10123
  Beta virt. eigenvalues --    6.13166   7.63683   7.64630   7.67578   7.82162
  Beta virt. eigenvalues --    7.85775  10.08529  10.16781  10.21265  10.30922
  Beta virt. eigenvalues --   24.17269  24.21040  24.24883  24.25801  24.37244
  Beta virt. eigenvalues --   24.38747  26.34625  26.37129  26.83953  32.94345
  Beta virt. eigenvalues --   36.02222  36.10836  43.74836  43.78158  43.85414
  Beta virt. eigenvalues --   50.45430  50.47831  50.51368  50.54132  50.59933
  Beta virt. eigenvalues --   50.62402 185.46254 217.13653 982.24296
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.825773  -0.565253   0.396420   0.419082   0.305814  -0.063868
     2  C   -0.565253  11.964494   0.026718  -0.077751   0.187781   0.533193
     3  H    0.396420   0.026718   0.500457  -0.015011  -0.039293  -0.011750
     4  H    0.419082  -0.077751  -0.015011   0.509114  -0.042557  -0.007777
     5  H    0.305814   0.187781  -0.039293  -0.042557   0.497896   0.009993
     6  H   -0.063868   0.533193  -0.011750  -0.007777   0.009993   0.379898
     7  C    0.000684  -0.004734  -0.000020   0.000087  -0.000341  -0.000037
     8  C    0.003594   0.020256   0.000382  -0.000321  -0.000371  -0.000450
     9  H   -0.000042   0.000358   0.000000   0.000004   0.000000  -0.000006
    10  H    0.000001  -0.000225  -0.000004   0.000003   0.000011   0.000007
    11  H    0.000315   0.000428   0.000029  -0.000021  -0.000064   0.000004
    12  C   -0.000988   0.000779   0.000016  -0.000084   0.000079  -0.000066
    13  N    0.000240  -0.010682   0.000090  -0.000533  -0.001181  -0.000032
    14  H    0.000092  -0.001422  -0.000015   0.000013   0.000107  -0.000010
    15  O    0.000000  -0.000052   0.000000   0.000000  -0.000003  -0.000001
    16  H    0.000008   0.000069   0.000002  -0.000002  -0.000007  -0.000004
    17  O   -0.000004  -0.001150  -0.000001  -0.000006  -0.000005  -0.000001
    18  Cu  -0.026914  -0.168118  -0.005585   0.000365   0.010100  -0.004978
    19  Cl   0.002303  -0.051268   0.000097   0.000051   0.000196   0.005586
    20  O    0.001290  -0.004789   0.000079  -0.000038  -0.000071   0.000029
    21  O   -0.002636   0.011736   0.000020   0.000099   0.000005   0.000420
    22  H    0.000079   0.010423   0.000116  -0.000076  -0.000095   0.000436
    23  H    0.001220   0.003325   0.000162  -0.000338  -0.000317  -0.000040
    24  H   -0.004408  -0.005482  -0.000236   0.000526  -0.000195  -0.000394
    25  H    0.002613  -0.037624  -0.000223   0.001635  -0.000873  -0.001203
    26  H    0.001159  -0.002003   0.000074  -0.000014  -0.000188  -0.000409
    27  H   -0.000281   0.013519   0.000118  -0.000091   0.000060   0.000157
    28  N   -0.027409  -0.397900  -0.021199   0.033060  -0.034997  -0.032877
    29  C    0.142070  -4.599477  -0.042918  -0.010662  -0.111094  -0.122040
    30  O    0.007908  -0.371522  -0.007873  -0.000509   0.011701   0.007122
    31  O    0.059209   0.013996  -0.000572   0.010635  -0.005325  -0.002562
    32  H   -0.008923  -0.038384   0.003435   0.001257  -0.001874  -0.008077
    33  H    0.009859  -0.038474  -0.004836   0.000687   0.003276  -0.000937
    34  H    0.013814   0.010918   0.002518  -0.000760  -0.006997  -0.002061
    35  H    0.009351  -0.037252   0.003921  -0.001337  -0.000499  -0.008379
               7          8          9         10         11         12
     1  C    0.000684   0.003594  -0.000042   0.000001   0.000315  -0.000988
     2  C   -0.004734   0.020256   0.000358  -0.000225   0.000428   0.000779
     3  H   -0.000020   0.000382   0.000000  -0.000004   0.000029   0.000016
     4  H    0.000087  -0.000321   0.000004   0.000003  -0.000021  -0.000084
     5  H   -0.000341  -0.000371   0.000000   0.000011  -0.000064   0.000079
     6  H   -0.000037  -0.000450  -0.000006   0.000007   0.000004  -0.000066
     7  C    6.199577  -0.569670   0.297266   0.457593   0.401901  -0.168261
     8  C   -0.569670   8.455794   0.094690  -0.150688  -0.035736  -1.008375
     9  H    0.297266   0.094690   0.508433  -0.026773  -0.038730  -0.045236
    10  H    0.457593  -0.150688  -0.026773   0.537416  -0.032800   0.029305
    11  H    0.401901  -0.035736  -0.038730  -0.032800   0.527744   0.004309
    12  C   -0.168261  -1.008375  -0.045236   0.029305   0.004309   6.416546
    13  N   -0.068240  -0.442208  -0.000955   0.036000  -0.028834   0.155598
    14  H   -0.008380   0.466998   0.002686  -0.010621  -0.002929  -0.089941
    15  O    0.004403  -0.015087  -0.002519   0.001935  -0.001146   0.220010
    16  H    0.010228   0.010362  -0.005331   0.001963   0.005434  -0.002172
    17  O    0.025374  -0.042411   0.001660  -0.002030  -0.001961   0.322102
    18  Cu   0.020214  -0.755724   0.001819   0.003312   0.010888  -0.082326
    19  Cl   0.008534  -0.074947  -0.000352  -0.000001   0.001432   0.039262
    20  O   -0.005535   0.044744  -0.000690   0.000054  -0.000106   0.009645
    21  O   -0.006315   0.087188  -0.000505  -0.000209   0.000405  -0.013147
    22  H   -0.001826   0.002601   0.000189  -0.000071   0.000199  -0.000301
    23  H   -0.005264   0.028675  -0.003606  -0.003302   0.002566   0.015985
    24  H    0.005634  -0.035147   0.005861  -0.003264  -0.005605  -0.009135
    25  H    0.001443  -0.008814  -0.000108   0.000141  -0.000067   0.005826
    26  H    0.003398   0.007999   0.000007  -0.000279   0.000183   0.000937
    27  H    0.000998   0.024552   0.000155  -0.000062   0.000237  -0.008568
    28  N    0.000340   0.000871  -0.000010   0.000014  -0.000073  -0.001161
    29  C    0.007994   0.035457  -0.000003  -0.000144   0.001250  -0.014042
    30  O   -0.000848   0.016727   0.000201   0.000004  -0.000569  -0.007845
    31  O   -0.000039   0.002553   0.000005  -0.000004   0.000061   0.000041
    32  H    0.000032   0.002197   0.000011  -0.000017   0.000059  -0.000060
    33  H    0.000020  -0.000177   0.000001   0.000002  -0.000009  -0.000093
    34  H    0.000207   0.000433  -0.000021  -0.000012   0.000095   0.000130
    35  H   -0.000015   0.001443   0.000003  -0.000006   0.000016  -0.000029
              13         14         15         16         17         18
     1  C    0.000240   0.000092   0.000000   0.000008  -0.000004  -0.026914
     2  C   -0.010682  -0.001422  -0.000052   0.000069  -0.001150  -0.168118
     3  H    0.000090  -0.000015   0.000000   0.000002  -0.000001  -0.005585
     4  H   -0.000533   0.000013   0.000000  -0.000002  -0.000006   0.000365
     5  H   -0.001181   0.000107  -0.000003  -0.000007  -0.000005   0.010100
     6  H   -0.000032  -0.000010  -0.000001  -0.000004  -0.000001  -0.004978
     7  C   -0.068240  -0.008380   0.004403   0.010228   0.025374   0.020214
     8  C   -0.442208   0.466998  -0.015087   0.010362  -0.042411  -0.755724
     9  H   -0.000955   0.002686  -0.002519  -0.005331   0.001660   0.001819
    10  H    0.036000  -0.010621   0.001935   0.001963  -0.002030   0.003312
    11  H   -0.028834  -0.002929  -0.001146   0.005434  -0.001961   0.010888
    12  C    0.155598  -0.089941   0.220010  -0.002172   0.322102  -0.082326
    13  N    7.138396  -0.067499  -0.004905   0.007206   0.015576  -0.427939
    14  H   -0.067499   0.403976  -0.006705  -0.008250  -0.005363   0.022129
    15  O   -0.004905  -0.006705   7.800504   0.236157  -0.078679   0.001334
    16  H    0.007206  -0.008250   0.236157   0.440075   0.005025  -0.016267
    17  O    0.015576  -0.005363  -0.078679   0.005025   7.983667   0.135566
    18  Cu  -0.427939   0.022129   0.001334  -0.016267   0.135566  30.670169
    19  Cl  -0.069058   0.000098   0.000275   0.000657  -0.032665  -0.478282
    20  O   -0.042388   0.004400  -0.001150  -0.000169  -0.010579   0.091647
    21  O   -0.038504   0.000651  -0.000067   0.000306  -0.010325   0.055600
    22  H    0.002671  -0.000207  -0.000171   0.000111  -0.004121  -0.021596
    23  H    0.342942   0.003514  -0.004480   0.002558  -0.009833  -0.069693
    24  H    0.355675  -0.000367   0.001452  -0.000082   0.001457   0.052626
    25  H    0.000080  -0.000099   0.000233  -0.000080   0.001405  -0.005014
    26  H    0.002631   0.000330   0.000342   0.000458  -0.004674  -0.015077
    27  H    0.023193  -0.003376   0.000085   0.000197   0.002602  -0.071401
    28  N   -0.000725   0.000347   0.000004  -0.000006  -0.000002  -0.003768
    29  C    0.016377  -0.000180  -0.000076   0.000119  -0.000031  -0.206453
    30  O    0.000593   0.001052   0.000118   0.000031   0.004336   0.104721
    31  O   -0.001574   0.000042  -0.000001   0.000012   0.000193   0.033997
    32  H    0.001002  -0.000025  -0.000003   0.000012  -0.000060  -0.015709
    33  H   -0.000087   0.000005   0.000001  -0.000002  -0.000009   0.002372
    34  H    0.000414   0.000120  -0.000005   0.000008   0.000007  -0.004715
    35  H   -0.000253   0.000196  -0.000001   0.000008   0.000053  -0.008873
              19         20         21         22         23         24
     1  C    0.002303   0.001290  -0.002636   0.000079   0.001220  -0.004408
     2  C   -0.051268  -0.004789   0.011736   0.010423   0.003325  -0.005482
     3  H    0.000097   0.000079   0.000020   0.000116   0.000162  -0.000236
     4  H    0.000051  -0.000038   0.000099  -0.000076  -0.000338   0.000526
     5  H    0.000196  -0.000071   0.000005  -0.000095  -0.000317  -0.000195
     6  H    0.005586   0.000029   0.000420   0.000436  -0.000040  -0.000394
     7  C    0.008534  -0.005535  -0.006315  -0.001826  -0.005264   0.005634
     8  C   -0.074947   0.044744   0.087188   0.002601   0.028675  -0.035147
     9  H   -0.000352  -0.000690  -0.000505   0.000189  -0.003606   0.005861
    10  H   -0.000001   0.000054  -0.000209  -0.000071  -0.003302  -0.003264
    11  H    0.001432  -0.000106   0.000405   0.000199   0.002566  -0.005605
    12  C    0.039262   0.009645  -0.013147  -0.000301   0.015985  -0.009135
    13  N   -0.069058  -0.042388  -0.038504   0.002671   0.342942   0.355675
    14  H    0.000098   0.004400   0.000651  -0.000207   0.003514  -0.000367
    15  O    0.000275  -0.001150  -0.000067  -0.000171  -0.004480   0.001452
    16  H    0.000657  -0.000169   0.000306   0.000111   0.002558  -0.000082
    17  O   -0.032665  -0.010579  -0.010325  -0.004121  -0.009833   0.001457
    18  Cu  -0.478282   0.091647   0.055600  -0.021596  -0.069693   0.052626
    19  Cl  18.240237  -0.015164  -0.049358   0.037857   0.000123  -0.012002
    20  O   -0.015164   7.678623   0.011958   0.001006   0.002274  -0.001277
    21  O   -0.049358   0.011958   7.744218   0.302000   0.001935  -0.001475
    22  H    0.037857   0.001006   0.302000   0.365555  -0.000107  -0.000677
    23  H    0.000123   0.002274   0.001935  -0.000107   0.371343  -0.020493
    24  H   -0.012002  -0.001277  -0.001475  -0.000677  -0.020493   0.369646
    25  H    0.002078   0.000712   0.317207  -0.022346  -0.003657   0.000732
    26  H    0.021954   0.323350   0.001664  -0.000628   0.001257   0.001273
    27  H    0.003988   0.335896   0.000987   0.000396   0.001030  -0.005278
    28  N   -0.000688   0.001276  -0.000797  -0.000376  -0.000200   0.000636
    29  C    0.139390   0.024368   0.019105   0.005303   0.005958  -0.007964
    30  O   -0.023606  -0.029803  -0.023499  -0.000662  -0.004431   0.005872
    31  O    0.000196   0.000343   0.005863  -0.001341  -0.002257  -0.003528
    32  H    0.000453   0.000442  -0.002742   0.000205   0.001284   0.000314
    33  H   -0.000335  -0.000002  -0.000072  -0.000066  -0.000077   0.000009
    34  H   -0.000118  -0.000070   0.000175   0.000031   0.000442  -0.000902
    35  H    0.006163   0.000398   0.000345   0.000012   0.000185  -0.000206
              25         26         27         28         29         30
     1  C    0.002613   0.001159  -0.000281  -0.027409   0.142070   0.007908
     2  C   -0.037624  -0.002003   0.013519  -0.397900  -4.599477  -0.371522
     3  H   -0.000223   0.000074   0.000118  -0.021199  -0.042918  -0.007873
     4  H    0.001635  -0.000014  -0.000091   0.033060  -0.010662  -0.000509
     5  H   -0.000873  -0.000188   0.000060  -0.034997  -0.111094   0.011701
     6  H   -0.001203  -0.000409   0.000157  -0.032877  -0.122040   0.007122
     7  C    0.001443   0.003398   0.000998   0.000340   0.007994  -0.000848
     8  C   -0.008814   0.007999   0.024552   0.000871   0.035457   0.016727
     9  H   -0.000108   0.000007   0.000155  -0.000010  -0.000003   0.000201
    10  H    0.000141  -0.000279  -0.000062   0.000014  -0.000144   0.000004
    11  H   -0.000067   0.000183   0.000237  -0.000073   0.001250  -0.000569
    12  C    0.005826   0.000937  -0.008568  -0.001161  -0.014042  -0.007845
    13  N    0.000080   0.002631   0.023193  -0.000725   0.016377   0.000593
    14  H   -0.000099   0.000330  -0.003376   0.000347  -0.000180   0.001052
    15  O    0.000233   0.000342   0.000085   0.000004  -0.000076   0.000118
    16  H   -0.000080   0.000458   0.000197  -0.000006   0.000119   0.000031
    17  O    0.001405  -0.004674   0.002602  -0.000002  -0.000031   0.004336
    18  Cu  -0.005014  -0.015077  -0.071401  -0.003768  -0.206453   0.104721
    19  Cl   0.002078   0.021954   0.003988  -0.000688   0.139390  -0.023606
    20  O    0.000712   0.323350   0.335896   0.001276   0.024368  -0.029803
    21  O    0.317207   0.001664   0.000987  -0.000797   0.019105  -0.023499
    22  H   -0.022346  -0.000628   0.000396  -0.000376   0.005303  -0.000662
    23  H   -0.003657   0.001257   0.001030  -0.000200   0.005958  -0.004431
    24  H    0.000732   0.001273  -0.005278   0.000636  -0.007964   0.005872
    25  H    0.334351   0.000296  -0.000776   0.002935   0.022958   0.000885
    26  H    0.000296   0.365405  -0.030162   0.000380   0.006360  -0.000562
    27  H   -0.000776  -0.030162   0.372119  -0.003135  -0.004262   0.000082
    28  N    0.002935   0.000380  -0.003135   6.468481   0.163136  -0.000997
    29  C    0.022958   0.006360  -0.004262   0.163136   9.777422   0.441246
    30  O    0.000885  -0.000562   0.000082  -0.000997   0.441246   8.126960
    31  O   -0.000604   0.000395  -0.000201   0.020431   0.084352  -0.100666
    32  H   -0.000375   0.000311   0.000156  -0.001192   0.102982   0.006816
    33  H    0.000049  -0.000049   0.000096   0.325466   0.025303   0.006722
    34  H    0.000098   0.000674  -0.000984   0.337738   0.009884  -0.006730
    35  H    0.000389   0.001189  -0.001113   0.316335   0.054553  -0.010037
              31         32         33         34         35
     1  C    0.059209  -0.008923   0.009859   0.013814   0.009351
     2  C    0.013996  -0.038384  -0.038474   0.010918  -0.037252
     3  H   -0.000572   0.003435  -0.004836   0.002518   0.003921
     4  H    0.010635   0.001257   0.000687  -0.000760  -0.001337
     5  H   -0.005325  -0.001874   0.003276  -0.006997  -0.000499
     6  H   -0.002562  -0.008077  -0.000937  -0.002061  -0.008379
     7  C   -0.000039   0.000032   0.000020   0.000207  -0.000015
     8  C    0.002553   0.002197  -0.000177   0.000433   0.001443
     9  H    0.000005   0.000011   0.000001  -0.000021   0.000003
    10  H   -0.000004  -0.000017   0.000002  -0.000012  -0.000006
    11  H    0.000061   0.000059  -0.000009   0.000095   0.000016
    12  C    0.000041  -0.000060  -0.000093   0.000130  -0.000029
    13  N   -0.001574   0.001002  -0.000087   0.000414  -0.000253
    14  H    0.000042  -0.000025   0.000005   0.000120   0.000196
    15  O   -0.000001  -0.000003   0.000001  -0.000005  -0.000001
    16  H    0.000012   0.000012  -0.000002   0.000008   0.000008
    17  O    0.000193  -0.000060  -0.000009   0.000007   0.000053
    18  Cu   0.033997  -0.015709   0.002372  -0.004715  -0.008873
    19  Cl   0.000196   0.000453  -0.000335  -0.000118   0.006163
    20  O    0.000343   0.000442  -0.000002  -0.000070   0.000398
    21  O    0.005863  -0.002742  -0.000072   0.000175   0.000345
    22  H   -0.001341   0.000205  -0.000066   0.000031   0.000012
    23  H   -0.002257   0.001284  -0.000077   0.000442   0.000185
    24  H   -0.003528   0.000314   0.000009  -0.000902  -0.000206
    25  H   -0.000604  -0.000375   0.000049   0.000098   0.000389
    26  H    0.000395   0.000311  -0.000049   0.000674   0.001189
    27  H   -0.000201   0.000156   0.000096  -0.000984  -0.001113
    28  N    0.020431  -0.001192   0.325466   0.337738   0.316335
    29  C    0.084352   0.102982   0.025303   0.009884   0.054553
    30  O   -0.100666   0.006816   0.006722  -0.006730  -0.010037
    31  O    7.896604   0.191515   0.003536  -0.002823  -0.002360
    32  H    0.191515   0.430946  -0.001670   0.000999   0.002552
    33  H    0.003536  -0.001670   0.310320  -0.011560  -0.010106
    34  H   -0.002823   0.000999  -0.011560   0.301940  -0.015688
    35  H   -0.002360   0.002552  -0.010106  -0.015688   0.340019
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.000903  -0.000447   0.000139  -0.000020  -0.000158   0.000065
     2  C   -0.000447  -0.020349  -0.001034   0.000302   0.000455  -0.000395
     3  H    0.000139  -0.001034  -0.000258   0.000037   0.000098  -0.000099
     4  H   -0.000020   0.000302   0.000037  -0.000075  -0.000030   0.000027
     5  H   -0.000158   0.000455   0.000098  -0.000030  -0.000089   0.000078
     6  H    0.000065  -0.000395  -0.000099   0.000027   0.000078  -0.000092
     7  C    0.000003   0.000022   0.000001   0.000000   0.000007   0.000004
     8  C    0.000047  -0.000240  -0.000004   0.000017  -0.000029  -0.000040
     9  H   -0.000001  -0.000010   0.000000   0.000000   0.000000   0.000000
    10  H    0.000002   0.000007   0.000000   0.000000   0.000000   0.000000
    11  H   -0.000013  -0.000023  -0.000002   0.000000   0.000006   0.000000
    12  C    0.000038   0.000335   0.000007  -0.000005  -0.000004   0.000014
    13  N    0.000396   0.002318   0.000048   0.000017  -0.000024   0.000000
    14  H   -0.000006  -0.000026  -0.000001   0.000000   0.000000   0.000001
    15  O    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  O    0.000002   0.000001   0.000000   0.000000   0.000000  -0.000002
    18  Cu   0.000429   0.001515   0.000156  -0.000034  -0.000138   0.000162
    19  Cl  -0.000258  -0.000699  -0.000017  -0.000024   0.000057   0.000197
    20  O   -0.000050  -0.000332  -0.000012   0.000001  -0.000002  -0.000039
    21  O   -0.000116  -0.000376  -0.000018   0.000012  -0.000005  -0.000076
    22  H   -0.000023  -0.000070  -0.000004  -0.000002   0.000006  -0.000002
    23  H   -0.000001   0.000036  -0.000001   0.000003   0.000007  -0.000003
    24  H    0.000025  -0.000196   0.000007  -0.000002  -0.000025   0.000007
    25  H    0.000048   0.000393   0.000009  -0.000030   0.000012   0.000043
    26  H   -0.000012  -0.000093  -0.000004   0.000001   0.000004   0.000000
    27  H    0.000005   0.000110   0.000004   0.000001   0.000003   0.000010
    28  N    0.000153   0.001554  -0.000003  -0.000003  -0.000028  -0.000113
    29  C    0.000997   0.018984   0.001007  -0.000224  -0.000169   0.000128
    30  O    0.000096  -0.001009   0.000041  -0.000045  -0.000076   0.000090
    31  O   -0.000171   0.000206  -0.000020   0.000060   0.000032   0.000012
    32  H   -0.000183  -0.000712  -0.000049   0.000032   0.000025  -0.000005
    33  H   -0.000052  -0.000046   0.000039  -0.000001  -0.000012   0.000059
    34  H   -0.000027  -0.000172  -0.000027  -0.000003   0.000001  -0.000018
    35  H   -0.000092  -0.000116  -0.000047  -0.000004   0.000020   0.000003
               7          8          9         10         11         12
     1  C    0.000003   0.000047  -0.000001   0.000002  -0.000013   0.000038
     2  C    0.000022  -0.000240  -0.000010   0.000007  -0.000023   0.000335
     3  H    0.000001  -0.000004   0.000000   0.000000  -0.000002   0.000007
     4  H    0.000000   0.000017   0.000000   0.000000   0.000000  -0.000005
     5  H    0.000007  -0.000029   0.000000   0.000000   0.000006  -0.000004
     6  H    0.000004  -0.000040   0.000000   0.000000   0.000000   0.000014
     7  C    0.009729  -0.013566   0.000208  -0.001891   0.001479   0.002573
     8  C   -0.013566   0.018916  -0.000605   0.002202  -0.002274   0.003275
     9  H    0.000208  -0.000605  -0.000103  -0.000027   0.000073   0.000362
    10  H   -0.001891   0.002202  -0.000027   0.001030  -0.000103  -0.000382
    11  H    0.001479  -0.002274   0.000073  -0.000103   0.000142   0.000588
    12  C    0.002573   0.003275   0.000362  -0.000382   0.000588  -0.009877
    13  N    0.000121  -0.016091   0.000300  -0.000731   0.000711  -0.006595
    14  H    0.000406   0.000015  -0.000025   0.000099  -0.000024   0.000219
    15  O   -0.000779   0.000237  -0.000026   0.000054  -0.000039   0.001213
    16  H    0.000668  -0.000973   0.000017  -0.000139   0.000042   0.000133
    17  O   -0.000861   0.002374  -0.000025   0.000037  -0.000019  -0.000528
    18  Cu   0.005370  -0.007972  -0.000159   0.000496  -0.000266   0.004505
    19  Cl   0.001828  -0.010640   0.000012  -0.000010   0.000098   0.009212
    20  O   -0.001592   0.009729  -0.000023   0.000091  -0.000198  -0.001467
    21  O   -0.001592   0.007149  -0.000050   0.000045  -0.000155  -0.001730
    22  H    0.000187  -0.000680   0.000003   0.000004   0.000001   0.000628
    23  H    0.000239   0.000672  -0.000029  -0.000025   0.000009  -0.000223
    24  H   -0.001178   0.003576  -0.000039   0.000074  -0.000200  -0.000544
    25  H    0.000267  -0.000755   0.000008  -0.000007   0.000032   0.000165
    26  H    0.000013  -0.000491  -0.000003   0.000008  -0.000010   0.000634
    27  H    0.000254  -0.001977   0.000006  -0.000028   0.000061   0.000306
    28  N   -0.000001  -0.000022   0.000001  -0.000001   0.000004  -0.000033
    29  C   -0.000123   0.000429  -0.000020   0.000040  -0.000114   0.001371
    30  O   -0.000215   0.000377  -0.000002   0.000000  -0.000006  -0.000044
    31  O    0.000028  -0.000207   0.000001  -0.000001   0.000006   0.000026
    32  H    0.000009  -0.000077   0.000000   0.000000   0.000000   0.000043
    33  H    0.000000  -0.000008   0.000000   0.000000   0.000001  -0.000001
    34  H   -0.000004   0.000041   0.000000   0.000000  -0.000002  -0.000007
    35  H    0.000006  -0.000007   0.000000   0.000001  -0.000002   0.000029
              13         14         15         16         17         18
     1  C    0.000396  -0.000006   0.000000   0.000000   0.000002   0.000429
     2  C    0.002318  -0.000026  -0.000001   0.000000   0.000001   0.001515
     3  H    0.000048  -0.000001   0.000000   0.000000   0.000000   0.000156
     4  H    0.000017   0.000000   0.000000   0.000000   0.000000  -0.000034
     5  H   -0.000024   0.000000   0.000000   0.000000   0.000000  -0.000138
     6  H    0.000000   0.000001   0.000000   0.000000  -0.000002   0.000162
     7  C    0.000121   0.000406  -0.000779   0.000668  -0.000861   0.005370
     8  C   -0.016091   0.000015   0.000237  -0.000973   0.002374  -0.007972
     9  H    0.000300  -0.000025  -0.000026   0.000017  -0.000025  -0.000159
    10  H   -0.000731   0.000099   0.000054  -0.000139   0.000037   0.000496
    11  H    0.000711  -0.000024  -0.000039   0.000042  -0.000019  -0.000266
    12  C   -0.006595   0.000219   0.001213   0.000133  -0.000528   0.004505
    13  N    0.086871   0.001698  -0.000082   0.000251  -0.002265   0.011735
    14  H    0.001698  -0.000233  -0.000001   0.000004  -0.000043  -0.001505
    15  O   -0.000082  -0.000001  -0.000091  -0.000005  -0.000036  -0.000283
    16  H    0.000251   0.000004  -0.000005   0.000103  -0.000054  -0.000071
    17  O   -0.002265  -0.000043  -0.000036  -0.000054   0.000321   0.002537
    18  Cu   0.011735  -0.001505  -0.000283  -0.000071   0.002537   0.867870
    19  Cl   0.015730   0.000024  -0.000256   0.000110  -0.002770  -0.043170
    20  O   -0.011032  -0.000388   0.000088  -0.000068   0.001229  -0.023043
    21  O   -0.008814  -0.000078   0.000047  -0.000042   0.001618  -0.019307
    22  H    0.001085  -0.000004  -0.000020   0.000005  -0.000162   0.000296
    23  H    0.000043  -0.000014  -0.000024   0.000018  -0.000026  -0.001608
    24  H   -0.000490  -0.000179   0.000028  -0.000018   0.000035  -0.003205
    25  H    0.000502   0.000010  -0.000007   0.000007  -0.000079  -0.000016
    26  H    0.000963  -0.000017  -0.000018   0.000001  -0.000034   0.000522
    27  H    0.000218   0.000156  -0.000015   0.000020  -0.000075   0.001249
    28  N   -0.000306   0.000006   0.000000   0.000000   0.000001  -0.000354
    29  C    0.003915  -0.000073  -0.000018  -0.000010   0.000163   0.002877
    30  O   -0.001660   0.000018  -0.000002  -0.000002  -0.000113   0.002393
    31  O   -0.000233   0.000005   0.000000   0.000001   0.000002  -0.000752
    32  H    0.000132   0.000000   0.000000   0.000000   0.000002   0.000098
    33  H   -0.000014   0.000000   0.000000   0.000000   0.000000  -0.000112
    34  H    0.000036  -0.000002   0.000000   0.000000   0.000000   0.000056
    35  H    0.000172  -0.000003   0.000000   0.000000  -0.000001   0.000209
              19         20         21         22         23         24
     1  C   -0.000258  -0.000050  -0.000116  -0.000023  -0.000001   0.000025
     2  C   -0.000699  -0.000332  -0.000376  -0.000070   0.000036  -0.000196
     3  H   -0.000017  -0.000012  -0.000018  -0.000004  -0.000001   0.000007
     4  H   -0.000024   0.000001   0.000012  -0.000002   0.000003  -0.000002
     5  H    0.000057  -0.000002  -0.000005   0.000006   0.000007  -0.000025
     6  H    0.000197  -0.000039  -0.000076  -0.000002  -0.000003   0.000007
     7  C    0.001828  -0.001592  -0.001592   0.000187   0.000239  -0.001178
     8  C   -0.010640   0.009729   0.007149  -0.000680   0.000672   0.003576
     9  H    0.000012  -0.000023  -0.000050   0.000003  -0.000029  -0.000039
    10  H   -0.000010   0.000091   0.000045   0.000004  -0.000025   0.000074
    11  H    0.000098  -0.000198  -0.000155   0.000001   0.000009  -0.000200
    12  C    0.009212  -0.001467  -0.001730   0.000628  -0.000223  -0.000544
    13  N    0.015730  -0.011032  -0.008814   0.001085   0.000043  -0.000490
    14  H    0.000024  -0.000388  -0.000078  -0.000004  -0.000014  -0.000179
    15  O   -0.000256   0.000088   0.000047  -0.000020  -0.000024   0.000028
    16  H    0.000110  -0.000068  -0.000042   0.000005   0.000018  -0.000018
    17  O   -0.002770   0.001229   0.001618  -0.000162  -0.000026   0.000035
    18  Cu  -0.043170  -0.023043  -0.019307   0.000296  -0.001608  -0.003205
    19  Cl   0.154866  -0.022664  -0.027971   0.002827   0.000296  -0.000690
    20  O   -0.022664   0.074233   0.002865  -0.000229  -0.000241   0.000746
    21  O   -0.027971   0.002865   0.081315  -0.004209  -0.000116   0.000549
    22  H    0.002827  -0.000229  -0.004209   0.000114   0.000038  -0.000017
    23  H    0.000296  -0.000241  -0.000116   0.000038  -0.002341   0.000089
    24  H   -0.000690   0.000746   0.000549  -0.000017   0.000089  -0.001679
    25  H    0.004065  -0.000306  -0.005298   0.001152   0.000098  -0.000105
    26  H    0.000590  -0.001901  -0.000161   0.000000   0.000012  -0.000001
    27  H    0.003046  -0.002686  -0.000249   0.000038   0.000044  -0.000115
    28  N    0.000239   0.000112   0.000029   0.000005  -0.000004   0.000005
    29  C   -0.005396  -0.000606  -0.000741  -0.000467  -0.000160   0.000327
    30  O   -0.001220   0.001154   0.001503  -0.000066  -0.000003   0.000246
    31  O    0.001251  -0.000129  -0.000554   0.000106   0.000010  -0.000022
    32  H    0.000165  -0.000030  -0.000288   0.000022   0.000003   0.000000
    33  H    0.000056   0.000003  -0.000001   0.000002   0.000001  -0.000004
    34  H   -0.000090   0.000007   0.000015  -0.000002   0.000001   0.000006
    35  H   -0.000063  -0.000105  -0.000041  -0.000006   0.000000   0.000003
              25         26         27         28         29         30
     1  C    0.000048  -0.000012   0.000005   0.000153   0.000997   0.000096
     2  C    0.000393  -0.000093   0.000110   0.001554   0.018984  -0.001009
     3  H    0.000009  -0.000004   0.000004  -0.000003   0.001007   0.000041
     4  H   -0.000030   0.000001   0.000001  -0.000003  -0.000224  -0.000045
     5  H    0.000012   0.000004   0.000003  -0.000028  -0.000169  -0.000076
     6  H    0.000043   0.000000   0.000010  -0.000113   0.000128   0.000090
     7  C    0.000267   0.000013   0.000254  -0.000001  -0.000123  -0.000215
     8  C   -0.000755  -0.000491  -0.001977  -0.000022   0.000429   0.000377
     9  H    0.000008  -0.000003   0.000006   0.000001  -0.000020  -0.000002
    10  H   -0.000007   0.000008  -0.000028  -0.000001   0.000040   0.000000
    11  H    0.000032  -0.000010   0.000061   0.000004  -0.000114  -0.000006
    12  C    0.000165   0.000634   0.000306  -0.000033   0.001371  -0.000044
    13  N    0.000502   0.000963   0.000218  -0.000306   0.003915  -0.001660
    14  H    0.000010  -0.000017   0.000156   0.000006  -0.000073   0.000018
    15  O   -0.000007  -0.000018  -0.000015   0.000000  -0.000018  -0.000002
    16  H    0.000007   0.000001   0.000020   0.000000  -0.000010  -0.000002
    17  O   -0.000079  -0.000034  -0.000075   0.000001   0.000163  -0.000113
    18  Cu  -0.000016   0.000522   0.001249  -0.000354   0.002877   0.002393
    19  Cl   0.004065   0.000590   0.003046   0.000239  -0.005396  -0.001220
    20  O   -0.000306  -0.001901  -0.002686   0.000112  -0.000606   0.001154
    21  O   -0.005298  -0.000161  -0.000249   0.000029  -0.000741   0.001503
    22  H    0.001152   0.000000   0.000038   0.000005  -0.000467  -0.000066
    23  H    0.000098   0.000012   0.000044  -0.000004  -0.000160  -0.000003
    24  H   -0.000105  -0.000001  -0.000115   0.000005   0.000327   0.000246
    25  H    0.001816   0.000034   0.000064  -0.000010  -0.000389  -0.000385
    26  H    0.000034  -0.000929   0.000727   0.000029  -0.000335  -0.000023
    27  H    0.000064   0.000727   0.001135  -0.000061   0.000237  -0.000201
    28  N   -0.000010   0.000029  -0.000061  -0.000398  -0.001001   0.000126
    29  C   -0.000389  -0.000335   0.000237  -0.001001  -0.027292   0.002140
    30  O   -0.000385  -0.000023  -0.000201   0.000126   0.002140  -0.002424
    31  O    0.000217   0.000006   0.000029  -0.000068   0.000161   0.000474
    32  H    0.000243  -0.000006   0.000006  -0.000006   0.000663   0.000076
    33  H    0.000004   0.000004  -0.000001   0.000000   0.000065  -0.000003
    34  H   -0.000009  -0.000007   0.000000   0.000066   0.000187   0.000002
    35  H    0.000006  -0.000027   0.000076   0.000081   0.000007   0.000012
              31         32         33         34         35
     1  C   -0.000171  -0.000183  -0.000052  -0.000027  -0.000092
     2  C    0.000206  -0.000712  -0.000046  -0.000172  -0.000116
     3  H   -0.000020  -0.000049   0.000039  -0.000027  -0.000047
     4  H    0.000060   0.000032  -0.000001  -0.000003  -0.000004
     5  H    0.000032   0.000025  -0.000012   0.000001   0.000020
     6  H    0.000012  -0.000005   0.000059  -0.000018   0.000003
     7  C    0.000028   0.000009   0.000000  -0.000004   0.000006
     8  C   -0.000207  -0.000077  -0.000008   0.000041  -0.000007
     9  H    0.000001   0.000000   0.000000   0.000000   0.000000
    10  H   -0.000001   0.000000   0.000000   0.000000   0.000001
    11  H    0.000006   0.000000   0.000001  -0.000002  -0.000002
    12  C    0.000026   0.000043  -0.000001  -0.000007   0.000029
    13  N   -0.000233   0.000132  -0.000014   0.000036   0.000172
    14  H    0.000005   0.000000   0.000000  -0.000002  -0.000003
    15  O    0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000001   0.000000   0.000000   0.000000   0.000000
    17  O    0.000002   0.000002   0.000000   0.000000  -0.000001
    18  Cu  -0.000752   0.000098  -0.000112   0.000056   0.000209
    19  Cl   0.001251   0.000165   0.000056  -0.000090  -0.000063
    20  O   -0.000129  -0.000030   0.000003   0.000007  -0.000105
    21  O   -0.000554  -0.000288  -0.000001   0.000015  -0.000041
    22  H    0.000106   0.000022   0.000002  -0.000002  -0.000006
    23  H    0.000010   0.000003   0.000001   0.000001   0.000000
    24  H   -0.000022   0.000000  -0.000004   0.000006   0.000003
    25  H    0.000217   0.000243   0.000004  -0.000009   0.000006
    26  H    0.000006  -0.000006   0.000004  -0.000007  -0.000027
    27  H    0.000029   0.000006  -0.000001   0.000000   0.000076
    28  N   -0.000068  -0.000006   0.000000   0.000066   0.000081
    29  C    0.000161   0.000663   0.000065   0.000187   0.000007
    30  O    0.000474   0.000076  -0.000003   0.000002   0.000012
    31  O   -0.000411  -0.000062   0.000003  -0.000008   0.000017
    32  H   -0.000062  -0.000083   0.000003  -0.000003  -0.000015
    33  H    0.000003   0.000003  -0.000022   0.000005   0.000048
    34  H   -0.000008  -0.000003   0.000005  -0.000029  -0.000053
    35  H    0.000017  -0.000015   0.000048  -0.000053  -0.000153
 Mulliken charges and spin densities:
               1          2
     1  C   -0.502172  -0.000092
     2  C   -0.384432  -0.000112
     3  H    0.214879  -0.000006
     4  H    0.181268   0.000006
     5  H    0.219326   0.000018
     6  H    0.331112   0.000015
     7  C   -0.606400   0.001618
     8  C   -0.167390  -0.007602
     9  H    0.211535  -0.000158
    10  H    0.162748   0.000845
    11  H    0.191095  -0.000196
    12  C    0.231259   0.004235
    13  N    0.106911   0.078926
    14  H    0.298634   0.000040
    15  O   -0.151803  -0.000035
    16  H    0.311365  -0.000002
    17  O   -0.295113   0.001227
    18  Cu   0.171573   0.800480
    19  Cl  -0.703088   0.078731
    20  O   -0.420704   0.023112
    21  O   -0.412236   0.023157
    22  H    0.325476   0.000553
    23  H    0.341318  -0.003199
    24  H    0.316406  -0.002986
    25  H    0.385797   0.001797
    26  H    0.312021  -0.000524
    27  H    0.349067   0.002398
    28  N   -0.143938  -0.000002
    29  C    0.033759  -0.003441
    30  O   -0.152936   0.001248
    31  O   -0.200122   0.000013
    32  H    0.332128   0.000000
    33  H    0.380838   0.000018
    34  H    0.372798  -0.000040
    35  H    0.359021  -0.000045
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.113300  -0.000074
     2  C   -0.053319  -0.000097
     7  C   -0.041023   0.002110
     8  C    0.131244  -0.007562
    12  C    0.231259   0.004235
    13  N    0.764635   0.072741
    15  O    0.159562  -0.000036
    17  O   -0.295113   0.001227
    18  Cu   0.171573   0.800480
    19  Cl  -0.703088   0.078731
    20  O    0.240385   0.024986
    21  O    0.299037   0.025507
    28  N    0.968718  -0.000069
    29  C    0.033759  -0.003441
    30  O   -0.152936   0.001248
    31  O    0.132006   0.000014
 APT charges:
               1
     1  C    0.008105
     2  C    0.266894
     3  H    0.032681
     4  H    0.043173
     5  H    0.027702
     6  H    0.053479
     7  C    0.008421
     8  C    0.283138
     9  H    0.009231
    10  H   -0.005874
    11  H    0.021187
    12  C    1.569511
    13  N   -0.680678
    14  H    0.031169
    15  O   -0.971976
    16  H    0.438750
    17  O   -1.147817
    18  Cu   1.922805
    19  Cl  -0.886392
    20  O   -0.806513
    21  O   -0.849005
    22  H    0.402851
    23  H    0.244937
    24  H    0.243730
    25  H    0.472420
    26  H    0.413908
    27  H    0.399479
    28  N   -0.385682
    29  C    1.544185
    30  O   -1.140865
    31  O   -0.975817
    32  H    0.454192
    33  H    0.322622
    34  H    0.314281
    35  H    0.321768
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.111661
     2  C    0.320373
     7  C    0.032965
     8  C    0.314307
    12  C    1.569511
    13  N   -0.192011
    15  O   -0.533226
    17  O   -1.147817
    18  Cu   1.922805
    19  Cl  -0.886392
    20  O    0.006874
    21  O    0.026266
    28  N    0.572989
    29  C    1.544185
    30  O   -1.140865
    31  O   -0.521625
 Electronic spatial extent (au):  <R**2>=           5801.6570
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             20.5999    Y=            -15.5413    Z=              6.2433  Tot=             26.5493
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             27.3003   YY=           -104.9921   ZZ=            -63.5975
   XY=              9.8165   XZ=             11.5602   YZ=             -4.6643
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             74.3967   YY=            -57.8957   ZZ=            -16.5011
   XY=              9.8165   XZ=             11.5602   YZ=             -4.6643
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            409.1800  YYY=            -87.8544  ZZZ=             26.8135  XYY=            -13.1865
  XXY=           -147.3816  XXZ=             98.1010  XZZ=             80.4196  YZZ=             12.2657
  YYZ=              9.0548  XYZ=             -3.0538
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2238.1192 YYYY=          -1595.7974 ZZZZ=           -430.1734 XXXY=             99.3569
 XXXZ=            255.0709 YYYX=             24.0450 YYYZ=            -13.3813 ZZZX=             75.9396
 ZZZY=            -28.7131 XXYY=           -853.9561 XXZZ=           -554.9741 YYZZ=           -314.6184
 XXYZ=            -59.3732 YYXZ=              6.7940 ZZXY=            -38.5937
 N-N= 1.932397597380D+03 E-N=-1.071972835110D+04  KE= 2.896918415964D+03
  Exact polarizability: 175.221   7.077 173.969  -6.580  -2.152 155.555
 Approx polarizability: 152.132   5.094 152.437  -7.102  -3.622 143.555
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00001      -0.00718      -0.00256      -0.00240
     2  C(13)              0.00004       0.04817       0.01719       0.01607
     3  H(1)               0.00000       0.00227       0.00081       0.00076
     4  H(1)               0.00000       0.00034       0.00012       0.00011
     5  H(1)               0.00000       0.00209       0.00075       0.00070
     6  H(1)               0.00000      -0.01399      -0.00499      -0.00467
     7  C(13)              0.00241       2.70722       0.96600       0.90303
     8  C(13)             -0.00200      -2.25055      -0.80305      -0.75070
     9  H(1)              -0.00004      -0.19333      -0.06899      -0.06449
    10  H(1)               0.00036       1.61386       0.57586       0.53832
    11  H(1)               0.00005       0.22455       0.08013       0.07490
    12  C(13)              0.00017       0.19382       0.06916       0.06465
    13  N(14)              0.06641      21.45723       7.65647       7.15736
    14  H(1)               0.00006       0.26452       0.09439       0.08824
    15  O(17)             -0.00009       0.05269       0.01880       0.01758
    16  H(1)               0.00003       0.12366       0.04413       0.04125
    17  O(17)              0.00239      -1.44672      -0.51623      -0.48257
    18  Cu(63)            -0.20239    -240.05671     -85.65820     -80.07430
    19  Cl(35)             0.03902      17.10715       6.10426       5.70633
    20  O(17)              0.07480     -45.34502     -16.18023     -15.12547
    21  O(17)              0.06726     -40.77255     -14.54866     -13.60026
    22  H(1)              -0.00048      -2.15438      -0.76874      -0.71862
    23  H(1)              -0.00138      -6.17927      -2.20492      -2.06118
    24  H(1)              -0.00118      -5.26918      -1.88017      -1.75761
    25  H(1)              -0.00031      -1.39907      -0.49922      -0.46668
    26  H(1)              -0.00048      -2.13272      -0.76101      -0.71140
    27  H(1)               0.00011       0.51091       0.18231       0.17042
    28  N(14)             -0.00002      -0.00619      -0.00221      -0.00206
    29  C(13)             -0.00009      -0.10399      -0.03711      -0.03469
    30  O(17)             -0.00074       0.45098       0.16092       0.15043
    31  O(17)             -0.00016       0.09674       0.03452       0.03227
    32  H(1)               0.00000      -0.01265      -0.00451      -0.00422
    33  H(1)               0.00000      -0.00145      -0.00052      -0.00048
    34  H(1)               0.00000       0.00078       0.00028       0.00026
    35  H(1)               0.00000       0.00119       0.00043       0.00040
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001067     -0.000376     -0.000691
     2   Atom        0.002374     -0.001093     -0.001281
     3   Atom        0.000741     -0.000289     -0.000452
     4   Atom        0.000895     -0.000356     -0.000539
     5   Atom        0.000803     -0.000080     -0.000723
     6   Atom        0.001931     -0.000951     -0.000980
     7   Atom        0.001153      0.002039     -0.003192
     8   Atom        0.004695      0.001239     -0.005934
     9   Atom        0.000321      0.000737     -0.001058
    10   Atom        0.000782      0.000326     -0.001109
    11   Atom       -0.000782      0.002621     -0.001839
    12   Atom        0.008939     -0.003014     -0.005925
    13   Atom       -0.061456      0.141318     -0.079862
    14   Atom        0.000483      0.000566     -0.001049
    15   Atom        0.003071     -0.001336     -0.001736
    16   Atom        0.002095     -0.000808     -0.001287
    17   Atom        0.025716     -0.012850     -0.012867
    18   Atom       -3.384830      2.604183      0.780647
    19   Atom       -0.174671      0.372605     -0.197935
    20   Atom       -0.070432     -0.082400      0.152832
    21   Atom       -0.084042     -0.077560      0.161603
    22   Atom       -0.011125     -0.002995      0.014120
    23   Atom       -0.012817      0.009552      0.003265
    24   Atom       -0.007357      0.016743     -0.009386
    25   Atom        0.003534     -0.010796      0.007262
    26   Atom       -0.012194     -0.000423      0.012617
    27   Atom       -0.006670     -0.005755      0.012425
    28   Atom        0.001725     -0.000969     -0.000757
    29   Atom        0.005991     -0.002779     -0.003211
    30   Atom        0.013480     -0.004974     -0.008507
    31   Atom        0.003710     -0.002664     -0.001046
    32   Atom        0.001891     -0.001296     -0.000595
    33   Atom        0.001022     -0.000604     -0.000418
    34   Atom        0.001254     -0.000672     -0.000582
    35   Atom        0.002104     -0.001468     -0.000636
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000738     -0.000064      0.000026
     2   Atom       -0.000805      0.000207     -0.000039
     3   Atom       -0.000437      0.000046     -0.000017
     4   Atom       -0.000616     -0.000339      0.000139
     5   Atom       -0.000983      0.000015     -0.000009
     6   Atom       -0.000123     -0.000017      0.000000
     7   Atom        0.004883      0.001035      0.000918
     8   Atom        0.008093     -0.001830     -0.001513
     9   Atom        0.002364      0.001032      0.001053
    10   Atom        0.001725     -0.000357     -0.000134
    11   Atom        0.001795     -0.000107     -0.000220
    12   Atom        0.002640      0.000100     -0.001305
    13   Atom        0.072822      0.008213      0.025675
    14   Atom        0.004708     -0.004004     -0.003227
    15   Atom        0.001096     -0.000382     -0.000505
    16   Atom        0.001179     -0.000396     -0.000107
    17   Atom       -0.000338      0.001980     -0.000218
    18   Atom        1.902839     -0.526757      0.211793
    19   Atom        0.114724      0.006688      0.032382
    20   Atom        0.002747     -0.048998     -0.006120
    21   Atom       -0.003683     -0.029693      0.043934
    22   Atom       -0.002540      0.000657     -0.008910
    23   Atom        0.006389      0.001566      0.012084
    24   Atom       -0.003856      0.004645     -0.006588
    25   Atom       -0.003323     -0.011239      0.003077
    26   Atom        0.000240     -0.001471      0.010149
    27   Atom       -0.004645      0.005341     -0.007186
    28   Atom       -0.000653      0.001047     -0.000243
    29   Atom       -0.002563     -0.000805      0.000304
    30   Atom       -0.008687      0.003849     -0.001543
    31   Atom       -0.001592     -0.002891      0.000934
    32   Atom       -0.000723     -0.001687      0.000376
    33   Atom       -0.000317      0.000654     -0.000124
    34   Atom       -0.001085      0.001193     -0.000533
    35   Atom       -0.000235      0.001773     -0.000126
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0007    -0.093    -0.033    -0.031  0.0727  0.0875  0.9935
     1 C(13)  Bbb    -0.0007    -0.092    -0.033    -0.031  0.3822  0.9177 -0.1088
              Bcc     0.0014     0.185     0.066     0.062  0.9212 -0.3876 -0.0333
 
              Baa    -0.0013    -0.174    -0.062    -0.058 -0.1095 -0.2512  0.9617
     2 C(13)  Bbb    -0.0013    -0.170    -0.061    -0.057  0.1933  0.9437  0.2685
              Bcc     0.0026     0.344     0.123     0.115  0.9750 -0.2153  0.0548
 
              Baa    -0.0005    -0.242    -0.086    -0.081 -0.0389 -0.0017  0.9992
     3 H(1)   Bbb    -0.0004    -0.240    -0.086    -0.080  0.3443  0.9387  0.0150
              Bcc     0.0009     0.482     0.172     0.161  0.9380 -0.3447  0.0359
 
              Baa    -0.0006    -0.328    -0.117    -0.109  0.1915 -0.0697  0.9790
     4 H(1)   Bbb    -0.0006    -0.325    -0.116    -0.108  0.3774  0.9260 -0.0078
              Bcc     0.0012     0.653     0.233     0.218  0.9060 -0.3710 -0.2036
 
              Baa    -0.0007    -0.386    -0.138    -0.129 -0.0116 -0.0032  0.9999
     5 H(1)   Bbb    -0.0007    -0.382    -0.136    -0.128  0.5432  0.8396  0.0089
              Bcc     0.0014     0.768     0.274     0.256  0.8395 -0.5432  0.0080
 
              Baa    -0.0010    -0.523    -0.187    -0.174  0.0066  0.0169  0.9998
     6 H(1)   Bbb    -0.0010    -0.510    -0.182    -0.170  0.0423  0.9990 -0.0172
              Bcc     0.0019     1.033     0.369     0.345  0.9991 -0.0424 -0.0059
 
              Baa    -0.0035    -0.469    -0.167    -0.156 -0.5232  0.3315  0.7851
     7 C(13)  Bbb    -0.0032    -0.429    -0.153    -0.143  0.5274 -0.5978  0.6038
              Bcc     0.0067     0.898     0.320     0.299  0.6694  0.7299  0.1379
 
              Baa    -0.0063    -0.840    -0.300    -0.280  0.0881  0.1049  0.9906
     8 C(13)  Bbb    -0.0053    -0.712    -0.254    -0.238 -0.6316  0.7748 -0.0259
              Bcc     0.0116     1.552     0.554     0.518  0.7702  0.6234 -0.1345
 
              Baa    -0.0019    -0.988    -0.353    -0.330  0.7593 -0.6343 -0.1457
     9 H(1)   Bbb    -0.0015    -0.821    -0.293    -0.274 -0.0978 -0.3325  0.9380
              Bcc     0.0034     1.809     0.646     0.603  0.6434  0.6980  0.3145
 
              Baa    -0.0013    -0.694    -0.248    -0.231  0.5474 -0.5266  0.6505
    10 H(1)   Bbb    -0.0010    -0.550    -0.196    -0.183 -0.3701  0.5447  0.7525
              Bcc     0.0023     1.244     0.444     0.415  0.7506  0.6527 -0.1033
 
              Baa    -0.0019    -0.988    -0.352    -0.329  0.0541  0.0275  0.9982
    11 H(1)   Bbb    -0.0016    -0.829    -0.296    -0.276  0.9172 -0.3965 -0.0388
              Bcc     0.0034     1.817     0.648     0.606  0.3947  0.9176 -0.0466
 
              Baa    -0.0065    -0.872    -0.311    -0.291 -0.0740  0.3982  0.9143
    12 C(13)  Bbb    -0.0030    -0.402    -0.144    -0.134 -0.1942  0.8935 -0.4048
              Bcc     0.0095     1.275     0.455     0.425  0.9782  0.2076 -0.0112
 
              Baa    -0.0849    -3.274    -1.168    -1.092  0.9509 -0.3087  0.0231
    13 N(14)  Bbb    -0.0828    -3.193    -1.139    -1.065 -0.0553 -0.0959  0.9939
              Bcc     0.1677     6.468     2.308     2.157  0.3046  0.9463  0.1083
 
              Baa    -0.0046    -2.437    -0.869    -0.813  0.7628 -0.3632  0.5350
    14 H(1)   Bbb    -0.0035    -1.883    -0.672    -0.628 -0.1453  0.7099  0.6891
              Bcc     0.0081     4.320     1.542     1.441  0.6301  0.6034 -0.4888
 
              Baa    -0.0021     0.152     0.054     0.051 -0.0740  0.6208  0.7805
    15 O(17)  Bbb    -0.0013     0.092     0.033     0.031 -0.2428  0.7478 -0.6179
              Bcc     0.0034    -0.244    -0.087    -0.081  0.9672  0.2352 -0.0955
 
              Baa    -0.0013    -0.714    -0.255    -0.238  0.1852 -0.2174  0.9584
    16 H(1)   Bbb    -0.0012    -0.650    -0.232    -0.217 -0.2949  0.9180  0.2652
              Bcc     0.0026     1.364     0.487     0.455  0.9374  0.3318 -0.1059
 
              Baa    -0.0131     0.949     0.339     0.317 -0.0354  0.6019  0.7978
    17 O(17)  Bbb    -0.0127     0.919     0.328     0.307  0.0380  0.7985 -0.6007
              Bcc     0.0258    -1.868    -0.667    -0.623  0.9986 -0.0090  0.0512
 
              Baa    -4.0050  -567.029  -202.330  -189.141  0.9533 -0.2782  0.1172
    18 Cu(63) Bbb     0.8460   119.777    42.739    39.953 -0.1193  0.0095  0.9928
              Bcc     3.1590   447.252   159.591   149.187  0.2773  0.9605  0.0241
 
              Baa    -0.1998   -10.456    -3.731    -3.488 -0.0929 -0.0377  0.9950
    19 Cl(35) Bbb    -0.1977   -10.349    -3.693    -3.452  0.9760 -0.2011  0.0835
              Bcc     0.3975    20.805     7.424     6.940  0.1969  0.9789  0.0554
 
              Baa    -0.0834     6.031     2.152     2.012 -0.4714  0.8787 -0.0750
    20 O(17)  Bbb    -0.0799     5.784     2.064     1.929  0.8577  0.4765  0.1931
              Bcc     0.1633   -11.815    -4.216    -3.941 -0.2054 -0.0267  0.9783
 
              Baa    -0.0883     6.392     2.281     2.132  0.8787 -0.4414  0.1820
    21 O(17)  Bbb    -0.0846     6.118     2.183     2.041  0.4632  0.8804 -0.1013
              Bcc     0.1729   -12.510    -4.464    -4.173 -0.1155  0.1733  0.9781
 
              Baa    -0.0120    -6.421    -2.291    -2.142  0.9284  0.3581  0.0987
    22 H(1)   Bbb    -0.0060    -3.185    -1.137    -1.063 -0.3673  0.8457  0.3871
              Bcc     0.0180     9.607     3.428     3.204  0.0552 -0.3956  0.9167
 
              Baa    -0.0147    -7.852    -2.802    -2.619  0.9418 -0.3112  0.1271
    23 H(1)   Bbb    -0.0053    -2.822    -1.007    -0.941 -0.2829 -0.5294  0.7998
              Bcc     0.0200    10.674     3.809     3.561  0.1816  0.7892  0.5867
 
              Baa    -0.0134    -7.161    -2.555    -2.389 -0.5605  0.1077  0.8211
    24 H(1)   Bbb    -0.0058    -3.084    -1.101    -1.029  0.8080  0.2886  0.5137
              Bcc     0.0192    10.245     3.656     3.417 -0.1816  0.9514 -0.2488
 
              Baa    -0.0116    -6.169    -2.201    -2.058  0.1741  0.9831 -0.0567
    25 H(1)   Bbb    -0.0059    -3.171    -1.131    -1.058  0.7472 -0.0944  0.6579
              Bcc     0.0175     9.340     3.333     3.115 -0.6414  0.1570  0.7510
 
              Baa    -0.0124    -6.600    -2.355    -2.202  0.9892 -0.1059  0.1012
    26 H(1)   Bbb    -0.0058    -3.113    -1.111    -1.039  0.1413  0.8721 -0.4684
              Bcc     0.0182     9.713     3.466     3.240 -0.0387  0.4777  0.8777
 
              Baa    -0.0109    -5.832    -2.081    -1.945  0.7015  0.7103  0.0581
    27 H(1)   Bbb    -0.0059    -3.123    -1.115    -1.042  0.6585 -0.6148 -0.4341
              Bcc     0.0168     8.956     3.196     2.987  0.2726 -0.3428  0.8990
 
              Baa    -0.0011    -0.044    -0.016    -0.015 -0.2995  0.1863  0.9357
    28 N(14)  Bbb    -0.0011    -0.043    -0.015    -0.014  0.2600  0.9596 -0.1079
              Bcc     0.0023     0.087     0.031     0.029  0.9180 -0.2110  0.3358
 
              Baa    -0.0035    -0.470    -0.168    -0.157  0.2161  0.9111 -0.3509
    29 C(13)  Bbb    -0.0033    -0.437    -0.156    -0.146  0.1696  0.3189  0.9325
              Bcc     0.0068     0.907     0.324     0.303  0.9615 -0.2611 -0.0856
 
              Baa    -0.0092     0.663     0.237     0.221 -0.1385  0.0764  0.9874
    30 O(17)  Bbb    -0.0084     0.609     0.217     0.203  0.3717  0.9282 -0.0197
              Bcc     0.0176    -1.272    -0.454    -0.424  0.9180 -0.3642  0.1570
 
              Baa    -0.0031     0.225     0.080     0.075  0.0982  0.9513 -0.2921
    31 O(17)  Bbb    -0.0024     0.172     0.061     0.057  0.4645  0.2158  0.8589
              Bcc     0.0055    -0.397    -0.142    -0.133  0.8801 -0.2200 -0.4207
 
              Baa    -0.0015    -0.779    -0.278    -0.260 -0.1086  0.8171 -0.5661
    32 H(1)   Bbb    -0.0014    -0.769    -0.274    -0.256  0.4699  0.5441  0.6951
              Bcc     0.0029     1.548     0.552     0.516  0.8760 -0.1905 -0.4431
 
              Baa    -0.0007    -0.358    -0.128    -0.119 -0.3296  0.1587  0.9307
    33 H(1)   Bbb    -0.0007    -0.354    -0.126    -0.118  0.2173  0.9721 -0.0888
              Bcc     0.0013     0.712     0.254     0.237  0.9188 -0.1730  0.3548
 
              Baa    -0.0012    -0.624    -0.223    -0.208 -0.4636 -0.0637  0.8838
    34 H(1)   Bbb    -0.0012    -0.618    -0.221    -0.206  0.3041  0.9254  0.2263
              Bcc     0.0023     1.243     0.443     0.414  0.8322 -0.3736  0.4096
 
              Baa    -0.0015    -0.806    -0.288    -0.269 -0.3939  0.3508  0.8496
    35 H(1)   Bbb    -0.0015    -0.790    -0.282    -0.263  0.2050  0.9345 -0.2909
              Bcc     0.0030     1.596     0.569     0.532  0.8960 -0.0596  0.4400
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Mar  5 06:11:16 2021, MaxMem=   805306368 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Fri Mar  5 06:12:03 2021, MaxMem=   805306368 cpu:       190.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Mar  5 06:12:03 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Mar  5 06:37:25 2021, MaxMem=   805306368 cpu:      6086.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.10461203D+00-6.11442997D+00 2.45630665D+00
 Polarizability= 1.75220698D+02 7.07698407D+00 1.73969399D+02
                -6.57969997D+00-2.15158066D+00 1.55555241D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -22.1427  -13.5185   -0.0063   -0.0057   -0.0042    7.0931
 Low frequencies ---   18.3085   32.4344   40.1415
 Diagonal vibrational polarizability:
     2972.1958109     953.9207752    1898.8288328
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --      7.3424                30.6165                39.8516
 Red. masses --      4.0396                 4.9558                 5.0418
 Frc consts  --      0.0001                 0.0027                 0.0047
 IR Inten    --      9.1359                 8.6856                 7.8723
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.14   0.21  -0.13     0.03   0.07   0.15     0.07   0.05  -0.03
     2   6     0.02   0.08   0.02     0.01   0.10   0.03     0.00  -0.04   0.09
     3   1     0.17   0.29  -0.18     0.01   0.09   0.20     0.08   0.08  -0.05
     4   1     0.10   0.33  -0.14     0.08  -0.01   0.15     0.06   0.15  -0.03
     5   1     0.25   0.13  -0.19     0.01   0.09   0.18     0.14  -0.01  -0.10
     6   1    -0.07   0.17   0.14     0.02   0.08  -0.02    -0.04   0.02   0.20
     7   6    -0.09   0.03   0.04    -0.16   0.06  -0.02     0.03  -0.01   0.08
     8   6    -0.07   0.02   0.03    -0.06   0.01  -0.03     0.06   0.00   0.01
     9   1    -0.05   0.00   0.03    -0.26   0.10  -0.01    -0.12  -0.01   0.10
    10   1    -0.11   0.06   0.01    -0.12   0.08   0.06     0.09  -0.04   0.21
    11   1    -0.12   0.02   0.08    -0.17   0.02  -0.12     0.08   0.00  -0.01
    12   6    -0.03   0.03  -0.02    -0.03   0.06   0.07     0.01  -0.01   0.10
    13   7    -0.05  -0.02   0.06    -0.09  -0.03  -0.12     0.00   0.03  -0.14
    14   1    -0.11   0.05   0.03     0.01  -0.03  -0.03     0.19   0.00   0.00
    15   8    -0.04   0.07  -0.05    -0.02   0.11   0.14     0.02  -0.04   0.22
    16   1    -0.07   0.09  -0.02    -0.04   0.10   0.10     0.07  -0.06   0.23
    17   8     0.00   0.01  -0.05     0.00   0.05   0.09    -0.05   0.00   0.06
    18  29    -0.01  -0.04   0.01     0.01  -0.07  -0.05    -0.02   0.03  -0.10
    19  17     0.09  -0.06  -0.04     0.05  -0.08   0.03    -0.06   0.04  -0.05
    20   8    -0.04   0.04   0.01     0.08  -0.18  -0.04    -0.01  -0.04  -0.10
    21   8    -0.02  -0.11   0.02     0.02  -0.02  -0.05     0.06   0.09  -0.08
    22   1    -0.12  -0.18  -0.03     0.05   0.01  -0.03     0.16   0.14  -0.05
    23   1    -0.03  -0.05   0.07    -0.17   0.02  -0.14    -0.10   0.07  -0.16
    24   1    -0.08  -0.03   0.10    -0.09  -0.10  -0.20     0.07   0.02  -0.24
    25   1     0.00  -0.01   0.03     0.02  -0.04  -0.05     0.07   0.03  -0.02
    26   1     0.01   0.05  -0.02     0.09  -0.21   0.02    -0.08  -0.05  -0.06
    27   1    -0.10   0.01   0.05     0.14  -0.20  -0.12     0.05  -0.01  -0.13
    28   7     0.01  -0.12   0.02    -0.03   0.21   0.02    -0.02  -0.21   0.10
    29   6     0.01   0.03   0.03     0.03   0.04  -0.02     0.00  -0.03   0.09
    30   8     0.00  -0.10   0.02     0.01   0.02  -0.04    -0.01  -0.04   0.07
    31   8     0.02   0.15   0.03     0.05   0.00  -0.02     0.02   0.02   0.09
    32   1     0.03   0.25   0.04     0.06   0.03   0.00     0.03   0.02   0.10
    33   1     0.01  -0.14   0.03    -0.05   0.30   0.05    -0.03  -0.19   0.11
    34   1     0.05  -0.18  -0.08    -0.01   0.22   0.07     0.04  -0.29   0.01
    35   1    -0.02  -0.18   0.13    -0.09   0.21  -0.06    -0.09  -0.29   0.18
                      4                      5                      6
                      A                      A                      A
 Frequencies --     49.5634                56.3446                60.3417
 Red. masses --      5.3050                 4.1225                 4.8682
 Frc consts  --      0.0077                 0.0077                 0.0104
 IR Inten    --     14.6738                 2.0449                 1.7075
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.07   0.08     0.01   0.04   0.02    -0.20  -0.08  -0.05
     2   6    -0.15   0.03   0.04    -0.04   0.01  -0.01    -0.03   0.00  -0.01
     3   1    -0.08   0.12   0.15     0.00   0.07   0.06    -0.17  -0.20  -0.12
     4   1     0.03   0.09   0.09     0.05   0.04   0.02    -0.27  -0.09  -0.06
     5   1    -0.02   0.04   0.03     0.03   0.02   0.00    -0.28  -0.02  -0.02
     6   1    -0.17   0.06   0.10    -0.06   0.03   0.02     0.04  -0.06  -0.07
     7   6     0.11  -0.02  -0.12     0.02  -0.04   0.33     0.02  -0.03   0.05
     8   6     0.07  -0.04  -0.01     0.04   0.06   0.07     0.03  -0.01   0.00
     9   1     0.14   0.06  -0.12    -0.06  -0.22   0.34    -0.03  -0.06   0.06
    10   1     0.10  -0.07  -0.16     0.05   0.04   0.44     0.04  -0.02   0.10
    11   1     0.12  -0.02  -0.16     0.04   0.01   0.43     0.03  -0.02   0.05
    12   6     0.06  -0.04   0.06     0.01   0.01  -0.07     0.02  -0.02  -0.01
    13   7     0.08   0.01   0.03     0.00   0.01  -0.04     0.01  -0.02  -0.06
    14   1     0.05  -0.12  -0.01     0.11   0.24   0.07     0.07   0.02  -0.01
    15   8     0.06  -0.06   0.08     0.01  -0.01  -0.12     0.02  -0.03   0.02
    16   1     0.08  -0.08   0.05     0.02   0.00  -0.08     0.03  -0.03   0.04
    17   8     0.04  -0.01   0.10     0.01  -0.01  -0.12     0.00  -0.02  -0.03
    18  29     0.03   0.02   0.00     0.02   0.00  -0.02     0.02  -0.02  -0.03
    19  17     0.16  -0.01  -0.03     0.03  -0.01   0.12     0.16  -0.05  -0.01
    20   8    -0.01   0.07   0.02    -0.04  -0.08  -0.02    -0.13  -0.04  -0.04
    21   8    -0.10   0.00  -0.04     0.01   0.10  -0.03    -0.07   0.02  -0.04
    22   1    -0.18  -0.03  -0.06     0.04   0.13   0.01    -0.11   0.03  -0.01
    23   1     0.12   0.00   0.04    -0.07   0.00  -0.04    -0.03   0.00  -0.06
    24   1     0.10   0.05   0.06     0.03   0.00  -0.07     0.03  -0.03  -0.09
    25   1    -0.10   0.05  -0.11     0.00   0.07  -0.05    -0.07   0.07  -0.06
    26   1    -0.01   0.07   0.01    -0.10  -0.08   0.00    -0.23  -0.03  -0.04
    27   1    -0.04   0.07   0.06     0.01  -0.05  -0.03    -0.07   0.03  -0.03
    28   7    -0.26  -0.01   0.03    -0.10   0.00  -0.01     0.10   0.05   0.01
    29   6    -0.11  -0.03  -0.05    -0.03  -0.02  -0.05    -0.05   0.11   0.09
    30   8    -0.15  -0.08  -0.10    -0.05  -0.04  -0.07    -0.01   0.12   0.15
    31   8    -0.04   0.01  -0.05     0.00  -0.02  -0.05    -0.12   0.16   0.10
    32   1    -0.01   0.06   0.00     0.02   0.00  -0.03    -0.15   0.11   0.05
    33   1    -0.30   0.15   0.10    -0.12   0.10   0.02     0.15  -0.22  -0.08
    34   1    -0.15  -0.09  -0.01    -0.03  -0.04  -0.03    -0.11   0.19   0.05
    35   1    -0.43  -0.10  -0.01    -0.19  -0.05  -0.04     0.38   0.21   0.06
                      7                      8                      9
                      A                      A                      A
 Frequencies --     67.3816                75.3165                84.5569
 Red. masses --      5.6884                 5.8821                 6.0842
 Frc consts  --      0.0152                 0.0197                 0.0256
 IR Inten    --     11.8840                 6.7437                 3.5618
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.15  -0.07   0.01    -0.04  -0.07   0.03     0.04   0.16  -0.10
     2   6    -0.06  -0.04   0.06     0.01  -0.03  -0.01    -0.08   0.06  -0.01
     3   1    -0.18  -0.20   0.07    -0.08  -0.15   0.10     0.09   0.29  -0.20
     4   1    -0.06   0.01   0.02     0.04  -0.06   0.04    -0.07   0.16  -0.11
     5   1    -0.25  -0.04  -0.11    -0.12  -0.04  -0.03     0.19   0.09  -0.04
     6   1     0.02  -0.07   0.13     0.07  -0.06   0.01    -0.18   0.13   0.00
     7   6    -0.02   0.01   0.06    -0.01   0.04  -0.05    -0.01   0.05  -0.06
     8   6     0.01   0.01   0.03     0.01   0.00   0.02     0.03   0.01  -0.03
     9   1    -0.01  -0.02   0.06     0.03   0.09  -0.05     0.02   0.08  -0.07
    10   1    -0.03   0.05   0.06    -0.04   0.05  -0.09    -0.04   0.09  -0.10
    11   1    -0.04   0.00   0.10    -0.04   0.01  -0.06    -0.06   0.02  -0.06
    12   6     0.04   0.02  -0.01     0.05   0.02   0.01     0.09   0.05  -0.04
    13   7     0.02  -0.03   0.04     0.03  -0.03   0.06     0.05  -0.04   0.00
    14   1     0.00   0.04   0.03    -0.02  -0.04   0.02     0.01   0.00  -0.03
    15   8     0.04   0.05  -0.07     0.07   0.11   0.26     0.09   0.13   0.03
    16   1     0.01   0.06  -0.08     0.06   0.17   0.43     0.06   0.16   0.09
    17   8     0.08   0.01   0.01     0.04  -0.07  -0.23     0.12   0.00  -0.12
    18  29     0.05  -0.04   0.00     0.04  -0.04   0.00     0.08  -0.05   0.01
    19  17    -0.13   0.01  -0.06    -0.08  -0.01   0.06    -0.08   0.00   0.00
    20   8     0.27  -0.07   0.04    -0.26   0.05  -0.02     0.00  -0.07   0.02
    21   8    -0.05  -0.07  -0.04     0.09  -0.06   0.02    -0.07   0.03  -0.03
    22   1    -0.22  -0.16  -0.08    -0.06  -0.15  -0.04     0.01   0.11   0.07
    23   1     0.02  -0.05   0.04     0.06  -0.06   0.07     0.06  -0.05   0.01
    24   1     0.00  -0.05   0.05     0.01  -0.02   0.10     0.01  -0.06   0.03
    25   1    -0.03   0.08  -0.09     0.11   0.07   0.00    -0.11  -0.08  -0.10
    26   1     0.35  -0.08   0.06    -0.35   0.09  -0.07    -0.08  -0.07   0.03
    27   1     0.30  -0.11  -0.04    -0.31   0.12   0.11     0.03  -0.03   0.03
    28   7    -0.12  -0.12   0.05    -0.06  -0.01  -0.02    -0.01  -0.02   0.00
    29   6    -0.02   0.11   0.00     0.04   0.04  -0.07    -0.12  -0.02   0.06
    30   8    -0.05   0.13  -0.04     0.01   0.03  -0.11    -0.06   0.14   0.13
    31   8     0.04   0.23   0.00     0.11   0.11  -0.07    -0.21  -0.24   0.07
    32   1     0.06   0.16   0.04     0.13   0.09  -0.03    -0.25  -0.30   0.01
    33   1    -0.13  -0.18   0.09    -0.07  -0.01   0.02     0.00   0.14  -0.04
    34   1    -0.16  -0.12   0.00    -0.08   0.00  -0.03     0.16  -0.12  -0.01
    35   1    -0.09  -0.11   0.08    -0.06   0.00  -0.05    -0.16  -0.13   0.04
                     10                     11                     12
                      A                      A                      A
 Frequencies --    101.2756               109.8061               131.8087
 Red. masses --      4.5531                 5.2219                 4.3584
 Frc consts  --      0.0275                 0.0371                 0.0446
 IR Inten    --     19.2529                11.1042                23.7924
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.00  -0.02    -0.03   0.00  -0.01     0.02   0.00   0.00
     2   6     0.02  -0.02   0.00    -0.02   0.02  -0.02     0.02  -0.01   0.00
     3   1     0.01  -0.04   0.04    -0.01   0.02  -0.06     0.03   0.01  -0.01
     4   1     0.12   0.04  -0.01    -0.09  -0.03  -0.01     0.01  -0.01   0.00
     5   1     0.02  -0.01  -0.11    -0.02   0.01   0.05     0.03  -0.01   0.02
     6   1     0.05  -0.01   0.08    -0.03   0.01  -0.08     0.01   0.00   0.00
     7   6    -0.01   0.00   0.03     0.02   0.05   0.03     0.09   0.02  -0.02
     8   6    -0.01   0.00   0.02     0.06   0.03   0.01     0.05   0.03   0.02
     9   1    -0.03   0.00   0.03     0.01   0.04   0.03     0.19   0.01  -0.03
    10   1     0.00   0.00   0.05     0.02   0.08   0.05     0.05   0.02  -0.11
    11   1    -0.01   0.00   0.02     0.00   0.03   0.03     0.08   0.03   0.04
    12   6     0.00   0.01   0.05     0.10   0.06   0.04     0.04   0.02  -0.02
    13   7     0.00  -0.01   0.01     0.06  -0.01   0.01     0.06   0.05   0.07
    14   1     0.00   0.01   0.02     0.07   0.04   0.01     0.00   0.03   0.02
    15   8    -0.02  -0.03  -0.09     0.08   0.06  -0.11     0.05   0.05   0.03
    16   1    -0.03  -0.06  -0.21     0.04   0.03  -0.24     0.05   0.07   0.10
    17   8     0.01   0.06   0.20     0.14   0.10   0.21     0.04   0.00  -0.11
    18  29     0.00  -0.01   0.01     0.02  -0.01  -0.01    -0.12   0.08  -0.02
    19  17     0.03  -0.02  -0.04    -0.11   0.01  -0.05     0.04   0.00   0.04
    20   8    -0.19  -0.08   0.02    -0.17  -0.10   0.02     0.04  -0.22   0.05
    21   8     0.03  -0.05   0.00     0.05  -0.02  -0.03    -0.05  -0.18  -0.05
    22   1     0.06  -0.05  -0.02     0.08   0.01   0.00    -0.30  -0.42  -0.29
    23   1     0.00  -0.03   0.02     0.08  -0.06   0.02     0.12  -0.01   0.09
    24   1    -0.01   0.00   0.03     0.07   0.03   0.05     0.07   0.12   0.14
    25   1     0.02  -0.09   0.00     0.05  -0.03  -0.01     0.00   0.02  -0.02
    26   1    -0.53  -0.07   0.06    -0.54  -0.10   0.07    -0.30  -0.25   0.19
    27   1     0.01   0.13   0.03    -0.02   0.09   0.07     0.37  -0.03  -0.11
    28   7    -0.05  -0.10   0.00     0.03   0.08  -0.02     0.03   0.00   0.01
    29   6     0.05   0.08  -0.04    -0.03  -0.06   0.01     0.01  -0.01   0.01
    30   8     0.05   0.30  -0.06    -0.04  -0.26   0.00     0.01   0.00   0.01
    31   8     0.07  -0.06  -0.05    -0.03   0.07   0.01     0.00  -0.03   0.01
    32   1     0.07  -0.22  -0.04    -0.03   0.20   0.01     0.00  -0.03   0.01
    33   1    -0.08   0.16   0.05     0.06  -0.16  -0.06     0.03   0.00   0.00
    34   1     0.18  -0.25  -0.04    -0.18   0.21   0.00     0.04  -0.01   0.01
    35   1    -0.31  -0.26  -0.02     0.27   0.22   0.00     0.03  -0.01   0.01
                     13                     14                     15
                      A                      A                      A
 Frequencies --    137.9876               147.3252               157.1141
 Red. masses --      5.0099                 5.1889                 3.9890
 Frc consts  --      0.0562                 0.0664                 0.0580
 IR Inten    --     61.3145                 9.8299                13.3049
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.02  -0.04    -0.10   0.05  -0.08     0.04  -0.01   0.03
     2   6    -0.02   0.01  -0.01    -0.09   0.04  -0.03     0.02  -0.02   0.01
     3   1    -0.01   0.03  -0.07    -0.09   0.04  -0.12     0.05   0.02   0.02
     4   1    -0.06   0.02  -0.04    -0.14   0.07  -0.09     0.03  -0.04   0.03
     5   1    -0.01   0.02  -0.02    -0.10   0.05  -0.08     0.07  -0.02   0.06
     6   1    -0.03   0.02  -0.01    -0.10   0.05  -0.03     0.01  -0.02  -0.01
     7   6     0.00   0.00   0.00     0.02  -0.01   0.00     0.02   0.02   0.00
     8   6     0.02  -0.01   0.00    -0.01   0.01  -0.02    -0.01   0.05  -0.03
     9   1    -0.03   0.01   0.01    -0.02  -0.02   0.01    -0.06   0.03   0.01
    10   1     0.01   0.01   0.03     0.04  -0.05   0.04     0.07  -0.04   0.07
    11   1    -0.01  -0.01  -0.02     0.06   0.01  -0.02     0.09   0.06  -0.07
    12   6     0.03   0.01   0.04    -0.05  -0.01  -0.01    -0.07   0.02  -0.01
    13   7     0.01  -0.02  -0.02    -0.04   0.06  -0.05    -0.03   0.08  -0.08
    14   1     0.03  -0.02   0.00     0.01   0.02  -0.02     0.03   0.06  -0.03
    15   8     0.03   0.00  -0.04    -0.05  -0.05   0.03    -0.08  -0.08   0.01
    16   1     0.01  -0.02  -0.13    -0.01  -0.06   0.04    -0.01  -0.10  -0.01
    17   8     0.05   0.04   0.14    -0.09  -0.01  -0.03    -0.13   0.05   0.00
    18  29    -0.02  -0.01  -0.10     0.04   0.03   0.04     0.13   0.02   0.02
    19  17    -0.03  -0.01   0.20     0.03   0.03  -0.04    -0.04   0.05   0.02
    20   8     0.01   0.21  -0.05     0.04  -0.09   0.03    -0.05  -0.05  -0.04
    21   8     0.09  -0.20  -0.07     0.37  -0.14   0.10    -0.16  -0.15  -0.01
    22   1    -0.18  -0.46  -0.33     0.35  -0.26  -0.06    -0.60  -0.42  -0.20
    23   1     0.01  -0.04  -0.02    -0.07   0.15  -0.08    -0.09   0.21  -0.12
    24   1     0.03   0.00  -0.01    -0.02   0.01  -0.13    -0.03   0.00  -0.19
    25   1     0.13  -0.01  -0.03     0.43  -0.08   0.27    -0.15   0.12  -0.17
    26   1     0.45   0.27  -0.26    -0.05  -0.13   0.15    -0.17  -0.07   0.04
    27   1    -0.22   0.06   0.03     0.09  -0.10  -0.03    -0.07  -0.05  -0.02
    28   7     0.01   0.00   0.00    -0.06   0.02  -0.03     0.02   0.00   0.01
    29   6    -0.03   0.01   0.02    -0.09   0.02  -0.01     0.02  -0.03   0.00
    30   8    -0.02   0.04   0.03    -0.08   0.01  -0.01     0.02  -0.04   0.01
    31   8    -0.05  -0.04   0.02    -0.09  -0.02  -0.01     0.01  -0.01   0.01
    32   1    -0.05  -0.05   0.01    -0.09   0.02  -0.02     0.01  -0.01   0.01
    33   1     0.02  -0.03  -0.02    -0.05  -0.09  -0.05     0.02   0.02   0.00
    34   1     0.00   0.01   0.00    -0.15   0.06  -0.04     0.03   0.00   0.02
    35   1     0.04   0.01   0.02     0.04   0.07   0.00     0.02   0.00   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    184.3567               191.2778               204.7482
 Red. masses --      2.6230                 1.3578                 5.3847
 Frc consts  --      0.0525                 0.0293                 0.1330
 IR Inten    --      8.3034                 4.3664                25.6253
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02   0.00    -0.02  -0.04   0.00     0.02   0.01   0.01
     2   6    -0.01   0.01   0.01     0.01  -0.02  -0.02     0.00   0.00   0.00
     3   1     0.02   0.05  -0.05    -0.06  -0.11   0.08     0.04   0.05  -0.02
     4   1    -0.04   0.01  -0.01     0.06  -0.01   0.01    -0.01  -0.02   0.01
     5   1     0.03   0.01   0.03    -0.08  -0.02  -0.07     0.06   0.00   0.06
     6   1    -0.01   0.02   0.03     0.01  -0.03  -0.05    -0.01   0.00   0.01
     7   6     0.00   0.00  -0.04    -0.01   0.00  -0.01    -0.22  -0.07   0.02
     8   6    -0.07  -0.01   0.07    -0.01  -0.01   0.01    -0.02  -0.14  -0.01
     9   1     0.19   0.02  -0.07     0.03   0.00  -0.01    -0.41  -0.02   0.05
    10   1    -0.09   0.01  -0.23    -0.03   0.01  -0.05    -0.15   0.01   0.20
    11   1    -0.06  -0.01   0.06    -0.03  -0.01   0.02    -0.26  -0.15  -0.12
    12   6    -0.06  -0.01   0.03    -0.01   0.00   0.00     0.07  -0.08   0.01
    13   7    -0.01  -0.02   0.19     0.00  -0.01   0.04    -0.03  -0.16  -0.04
    14   1    -0.17  -0.04   0.07    -0.04  -0.01   0.01     0.00  -0.15  -0.02
    15   8    -0.07  -0.02   0.00    -0.01   0.00  -0.01     0.07   0.03  -0.03
    16   1    -0.07  -0.01   0.03    -0.01   0.00   0.00    -0.01   0.05  -0.05
    17   8    -0.06  -0.02   0.02     0.00  -0.01   0.00     0.15  -0.12   0.02
    18  29     0.05   0.00  -0.07     0.01   0.00  -0.02    -0.01   0.05   0.01
    19  17     0.01   0.04   0.04     0.00   0.02   0.00     0.05   0.19  -0.01
    20   8     0.03  -0.06  -0.08     0.01  -0.02  -0.04    -0.01  -0.04  -0.16
    21   8     0.01   0.05   0.00     0.03   0.00   0.02    -0.04  -0.04   0.18
    22   1     0.13   0.12   0.05     0.00  -0.02   0.01    -0.30  -0.22   0.02
    23   1     0.10  -0.24   0.25     0.02  -0.06   0.05    -0.05  -0.08  -0.06
    24   1    -0.05   0.09   0.38    -0.01   0.01   0.08    -0.03  -0.21  -0.10
    25   1    -0.02  -0.08  -0.02     0.04   0.03   0.04    -0.01   0.14   0.13
    26   1    -0.32  -0.03  -0.08    -0.08  -0.01  -0.03    -0.06  -0.08  -0.05
    27   1     0.27   0.18  -0.09     0.05   0.03  -0.03    -0.01  -0.08  -0.21
    28   7    -0.01  -0.01   0.02     0.02   0.03  -0.02    -0.02  -0.01   0.00
    29   6     0.00   0.00   0.00    -0.01  -0.01   0.02     0.00  -0.01  -0.01
    30   8    -0.01   0.01  -0.01     0.01  -0.05   0.05     0.00   0.00  -0.01
    31   8     0.01  -0.02   0.00    -0.05   0.06   0.02     0.00  -0.01  -0.01
    32   1     0.01  -0.02   0.00    -0.06   0.07   0.00     0.00  -0.01  -0.02
    33   1     0.01  -0.27   0.01     0.00   0.58  -0.02    -0.02  -0.14   0.01
    34   1    -0.22   0.10  -0.01     0.48  -0.21   0.04    -0.14   0.05  -0.02
    35   1     0.21   0.11   0.06    -0.45  -0.24  -0.10     0.09   0.06   0.01
                     19                     20                     21
                      A                      A                      A
 Frequencies --    232.3974               237.8669               246.7033
 Red. masses --      1.2932                 1.4043                 1.3617
 Frc consts  --      0.0411                 0.0468                 0.0488
 IR Inten    --     50.3572                 9.9309                28.1650
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.01   0.03    -0.01   0.00  -0.01     0.07  -0.03   0.06
     2   6    -0.01  -0.03  -0.01     0.00   0.01   0.00    -0.01  -0.05  -0.02
     3   1     0.11   0.14  -0.11    -0.03  -0.04   0.04     0.23   0.30  -0.27
     4   1    -0.12  -0.13   0.00     0.04   0.04   0.00    -0.31  -0.31   0.00
     5   1     0.16  -0.03   0.21    -0.04   0.01  -0.06     0.33  -0.07   0.50
     6   1    -0.02  -0.02  -0.03     0.01   0.01   0.01    -0.03  -0.05  -0.05
     7   6     0.01  -0.02   0.00     0.08  -0.08   0.02     0.01   0.00   0.00
     8   6    -0.02  -0.01   0.00    -0.02  -0.01  -0.04     0.00   0.00  -0.01
     9   1     0.12  -0.08  -0.01     0.55  -0.34  -0.05     0.02  -0.01   0.00
    10   1    -0.05   0.02  -0.09    -0.15   0.10  -0.36     0.01   0.00  -0.01
    11   1    -0.04  -0.02   0.12    -0.09  -0.07   0.51     0.01   0.00   0.01
    12   6    -0.01   0.00   0.00    -0.02   0.01  -0.02     0.00   0.00   0.00
    13   7    -0.01   0.00   0.01    -0.03   0.00  -0.04     0.00   0.00  -0.01
    14   1    -0.02   0.00   0.00    -0.03   0.02  -0.04     0.01   0.01  -0.01
    15   8    -0.01   0.02   0.00    -0.01   0.07   0.03     0.00   0.00   0.00
    16   1    -0.03   0.02  -0.01    -0.05   0.07  -0.03     0.01   0.00   0.00
    17   8     0.00   0.00   0.02     0.02   0.01   0.04     0.00   0.01   0.00
    18  29     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00  -0.02  -0.02     0.00   0.02   0.00     0.00   0.01   0.01
    20   8     0.00   0.00   0.02    -0.02  -0.01  -0.03     0.00   0.00  -0.01
    21   8     0.07   0.08  -0.01    -0.02  -0.02   0.02    -0.01  -0.04   0.01
    22   1    -0.52  -0.20  -0.14     0.07   0.02   0.04     0.28   0.10   0.07
    23   1     0.01   0.00   0.01    -0.04   0.04  -0.05    -0.01   0.00  -0.01
    24   1    -0.01   0.01   0.02    -0.03  -0.04  -0.08     0.00  -0.01  -0.02
    25   1     0.17   0.65  -0.04    -0.04  -0.12   0.02    -0.05  -0.29   0.05
    26   1     0.01   0.01   0.01     0.13  -0.03  -0.01     0.01   0.00   0.00
    27   1     0.00   0.01   0.02    -0.14  -0.14  -0.03    -0.01  -0.01  -0.01
    28   7     0.00   0.00  -0.01     0.00   0.00   0.00    -0.02  -0.01  -0.02
    29   6    -0.01  -0.02   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.02
    30   8    -0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.03   0.00
    31   8    -0.02   0.01   0.00     0.01  -0.01   0.00    -0.04   0.09  -0.01
    32   1    -0.02  -0.04   0.00     0.01   0.01   0.00    -0.06  -0.03  -0.04
    33   1     0.01  -0.01  -0.02    -0.01  -0.01   0.01    -0.02   0.02  -0.02
    34   1     0.00   0.01   0.01    -0.02   0.00   0.00     0.02  -0.03   0.00
    35   1     0.01   0.01  -0.02     0.00   0.00   0.00    -0.05  -0.03  -0.04
                     22                     23                     24
                      A                      A                      A
 Frequencies --    263.9394               271.4791               292.9274
 Red. masses --      1.5137                 3.3405                 2.2968
 Frc consts  --      0.0621                 0.1451                 0.1161
 IR Inten    --     32.6734                14.7540                19.8019
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02   0.00  -0.02     0.15  -0.03   0.06
     2   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.03  -0.06  -0.06
     3   1     0.01   0.01  -0.03     0.01   0.02  -0.08    -0.03  -0.11   0.44
     4   1    -0.03  -0.01  -0.01    -0.10  -0.02  -0.03     0.56   0.12   0.12
     5   1     0.01   0.00   0.02     0.01   0.00   0.04     0.04  -0.06  -0.26
     6   1     0.00   0.00   0.00    -0.02   0.00  -0.01     0.02  -0.05  -0.05
     7   6    -0.02   0.01   0.00    -0.10  -0.09   0.01    -0.02  -0.01   0.00
     8   6    -0.02  -0.01   0.05    -0.06  -0.09  -0.04    -0.01  -0.02   0.00
     9   1    -0.04   0.07   0.00    -0.05  -0.17   0.00    -0.01  -0.02   0.00
    10   1    -0.01  -0.02   0.00    -0.14   0.02  -0.03    -0.03   0.00  -0.01
    11   1    -0.01  -0.01  -0.07    -0.18  -0.12   0.11    -0.04  -0.02   0.01
    12   6     0.00  -0.02   0.03    -0.03  -0.07  -0.01    -0.01  -0.01   0.00
    13   7    -0.01   0.00   0.07    -0.06  -0.02  -0.05    -0.01   0.00   0.00
    14   1    -0.05  -0.05   0.05    -0.03  -0.08  -0.04    -0.01  -0.02   0.00
    15   8    -0.01  -0.01  -0.02    -0.02   0.03   0.01    -0.01   0.01   0.00
    16   1    -0.02   0.01   0.02    -0.09   0.05  -0.01    -0.02   0.01   0.00
    17   8     0.01  -0.04   0.00     0.05  -0.10   0.00     0.01  -0.02   0.00
    18  29     0.02   0.03  -0.02     0.03   0.04   0.01     0.01   0.02  -0.01
    19  17     0.00   0.02  -0.01     0.01   0.03   0.02     0.00  -0.01   0.00
    20   8    -0.06  -0.06   0.05     0.02   0.06   0.19     0.00   0.01   0.06
    21   8     0.01   0.01  -0.08     0.01  -0.01  -0.21     0.02  -0.01  -0.04
    22   1     0.06   0.03  -0.07     0.16   0.06  -0.17     0.07   0.01  -0.03
    23   1    -0.01   0.00   0.07    -0.07   0.03  -0.07    -0.02   0.01   0.00
    24   1    -0.02  -0.02   0.05    -0.03  -0.01  -0.08    -0.01   0.00  -0.01
    25   1     0.00  -0.04  -0.07    -0.01  -0.14  -0.21     0.02  -0.03   0.00
    26   1     0.53  -0.16   0.17    -0.42   0.10   0.16    -0.03   0.01   0.06
    27   1    -0.54  -0.54   0.07     0.34   0.37   0.17     0.02   0.02   0.05
    28   7     0.02   0.00   0.00     0.06   0.01   0.02    -0.10   0.00  -0.07
    29   6     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00  -0.02  -0.02
    30   8    -0.01   0.00   0.00    -0.04  -0.02  -0.02     0.08   0.02   0.09
    31   8     0.01   0.00   0.00     0.05   0.00   0.01    -0.14   0.07   0.00
    32   1     0.02  -0.01   0.01     0.07   0.01   0.05    -0.19  -0.03  -0.09
    33   1     0.02   0.02  -0.01     0.08   0.10  -0.03    -0.13  -0.19   0.01
    34   1     0.04  -0.01   0.01     0.16  -0.04   0.05    -0.32   0.12  -0.10
    35   1     0.00  -0.01   0.01     0.00  -0.04   0.04     0.05   0.13  -0.14
                     25                     26                     27
                      A                      A                      A
 Frequencies --    324.9236               329.5587               335.6747
 Red. masses --      2.6271                 5.3717                 7.9323
 Frc consts  --      0.1634                 0.3437                 0.5266
 IR Inten    --     39.3156                65.4127                64.0169
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00  -0.01    -0.05   0.01  -0.02     0.03  -0.01   0.01
     2   6     0.01   0.01   0.00     0.02   0.03   0.00    -0.01  -0.02  -0.01
     3   1     0.00   0.00  -0.05     0.01   0.01  -0.14     0.00   0.00   0.07
     4   1    -0.07  -0.02  -0.01    -0.19  -0.05  -0.04     0.10   0.02   0.02
     5   1    -0.01   0.01   0.04    -0.04   0.04   0.09     0.03  -0.02  -0.05
     6   1     0.01   0.01   0.01     0.05   0.03   0.04    -0.03  -0.02  -0.02
     7   6    -0.16   0.10   0.00     0.08  -0.14   0.00     0.00   0.08  -0.02
     8   6     0.05   0.00   0.00    -0.06  -0.07   0.02     0.02   0.01   0.11
     9   1     0.18  -0.01  -0.04    -0.20  -0.04   0.03     0.16   0.16  -0.03
    10   1    -0.37   0.46  -0.27     0.24  -0.40   0.22    -0.09   0.11  -0.18
    11   1    -0.52  -0.08   0.34     0.34  -0.02  -0.29    -0.10   0.01   0.02
    12   6     0.05  -0.02   0.01    -0.03  -0.04   0.02     0.01  -0.01   0.07
    13   7     0.04  -0.03  -0.02    -0.07   0.05   0.02    -0.01   0.03   0.04
    14   1     0.06  -0.01   0.00    -0.06  -0.10   0.02     0.03  -0.05   0.11
    15   8     0.05  -0.13   0.00    -0.05   0.17  -0.03     0.00  -0.03  -0.05
    16   1     0.14  -0.16   0.00    -0.20   0.23  -0.01     0.00   0.01   0.08
    17   8    -0.02   0.01  -0.01     0.10  -0.10   0.04     0.02  -0.04   0.00
    18  29     0.02   0.07   0.00     0.04   0.13   0.00    -0.03  -0.01   0.18
    19  17    -0.03  -0.11   0.00    -0.05  -0.20   0.00     0.00   0.00   0.01
    20   8     0.00   0.01  -0.01     0.01   0.02  -0.13     0.03   0.00  -0.39
    21   8    -0.01   0.00   0.04    -0.02   0.01   0.07     0.08  -0.01  -0.37
    22   1     0.00  -0.02   0.00    -0.01  -0.01   0.03     0.15   0.08  -0.27
    23   1     0.04  -0.01  -0.02    -0.11   0.14  -0.01    -0.11   0.17   0.00
    24   1     0.05  -0.02  -0.02    -0.05   0.00  -0.08     0.01  -0.07  -0.11
    25   1    -0.02  -0.03   0.04    -0.03  -0.03   0.05     0.12   0.08  -0.25
    26   1    -0.01   0.00   0.03    -0.11  -0.01  -0.03    -0.12  -0.03  -0.29
    27   1     0.00   0.00  -0.03     0.04   0.02  -0.15    -0.03  -0.03  -0.35
    28   7    -0.02   0.00   0.00    -0.05   0.00   0.00     0.01   0.00  -0.01
    29   6     0.01   0.01   0.00     0.03   0.02   0.00    -0.02  -0.01   0.00
    30   8     0.02  -0.01   0.00     0.05  -0.01   0.02    -0.02   0.01   0.01
    31   8     0.00  -0.01   0.00     0.00  -0.02   0.00    -0.02   0.02   0.01
    32   1     0.00   0.01  -0.01     0.00   0.04  -0.02    -0.01  -0.04   0.02
    33   1    -0.02   0.00   0.02    -0.08   0.00   0.06     0.02   0.00  -0.03
    34   1    -0.02  -0.01  -0.01    -0.07  -0.02  -0.05     0.00   0.02   0.01
    35   1    -0.03  -0.01   0.00    -0.09  -0.02  -0.01     0.03   0.02  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --    346.8841               364.6203               401.1394
 Red. masses --      3.1622                 2.7389                 2.6175
 Frc consts  --      0.2242                 0.2145                 0.2482
 IR Inten    --     60.4619                 6.4451                 1.0874
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.11  -0.01   0.06     0.00   0.00   0.00    -0.06   0.05   0.19
     2   6    -0.09  -0.09   0.00     0.00   0.00   0.00     0.03   0.16  -0.03
     3   1    -0.03   0.03   0.36     0.00   0.00   0.01    -0.13   0.00   0.33
     4   1     0.46   0.13   0.11     0.01   0.00   0.01     0.06  -0.21   0.21
     5   1     0.12  -0.09  -0.20     0.00   0.00   0.00    -0.22   0.18   0.32
     6   1    -0.18  -0.06  -0.09    -0.01   0.00   0.00     0.07   0.15   0.03
     7   6     0.00  -0.02   0.00     0.05   0.11  -0.04     0.00   0.00   0.00
     8   6     0.00  -0.01  -0.01     0.03   0.01   0.20     0.00   0.00   0.00
     9   1    -0.03  -0.02   0.00     0.29   0.29  -0.06     0.00   0.00   0.00
    10   1     0.02  -0.03   0.03    -0.07   0.10  -0.30     0.00   0.00   0.00
    11   1     0.03   0.00  -0.02    -0.05   0.03  -0.03     0.00   0.00   0.00
    12   6     0.00   0.00  -0.01     0.01  -0.03   0.14     0.00   0.00   0.00
    13   7     0.00   0.00   0.00    -0.08   0.09  -0.07     0.00   0.00   0.00
    14   1    -0.01   0.00  -0.01     0.15  -0.09   0.18     0.00   0.00   0.00
    15   8     0.00   0.01   0.00    -0.02   0.00  -0.10     0.00   0.00   0.00
    16   1     0.00   0.01  -0.02    -0.06   0.12   0.21     0.00   0.00   0.00
    17   8     0.01   0.00   0.01     0.06  -0.12  -0.03     0.00   0.00   0.00
    18  29     0.01   0.03   0.00     0.00  -0.03  -0.03     0.00   0.00   0.00
    19  17    -0.01  -0.05   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    20   8     0.00   0.00  -0.03    -0.01   0.01   0.05     0.00   0.00   0.00
    21   8     0.00   0.00   0.07    -0.02   0.00   0.07     0.01   0.00  -0.01
    22   1     0.04   0.01   0.06    -0.03   0.00   0.07     0.00  -0.01  -0.02
    23   1     0.01  -0.01   0.00    -0.36   0.32  -0.14     0.00   0.00   0.00
    24   1     0.00   0.00   0.01     0.03  -0.06  -0.39     0.00   0.00   0.00
    25   1    -0.01  -0.05   0.06    -0.02  -0.01   0.04     0.02   0.01   0.01
    26   1     0.03  -0.01  -0.02    -0.05   0.03   0.00    -0.01   0.00   0.01
    27   1     0.02  -0.01  -0.06     0.14   0.10  -0.03    -0.01   0.00   0.01
    28   7     0.19   0.00   0.02     0.01   0.00   0.00     0.10  -0.14  -0.02
    29   6    -0.12  -0.05   0.01     0.00   0.00   0.00     0.01   0.09  -0.06
    30   8    -0.20   0.07  -0.11    -0.01   0.00  -0.01     0.03  -0.04  -0.03
    31   8     0.01   0.06   0.00     0.00   0.00   0.00    -0.11  -0.03  -0.07
    32   1     0.04  -0.12   0.06     0.01   0.00   0.00    -0.14   0.11  -0.14
    33   1     0.29   0.02  -0.20     0.02   0.00  -0.01     0.15  -0.23  -0.11
    34   1     0.27   0.01   0.18     0.02   0.00   0.01     0.18  -0.27  -0.20
    35   1     0.28   0.03   0.10     0.01   0.00   0.01     0.10  -0.26   0.27
                     31                     32                     33
                      A                      A                      A
 Frequencies --    463.7265               516.3048               519.9189
 Red. masses --      1.2033                 1.6261                 2.7560
 Frc consts  --      0.1525                 0.2554                 0.4389
 IR Inten    --    453.9174               222.8275                32.4942
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.03   0.04   0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.03   0.05  -0.06     0.00  -0.01   0.01
     3   1     0.00   0.00   0.00    -0.07   0.04   0.10     0.01   0.00  -0.01
     4   1     0.00   0.00   0.00     0.06  -0.12   0.03    -0.01   0.01   0.00
     5   1     0.00   0.00   0.00    -0.08   0.08   0.08     0.01  -0.01  -0.01
     6   1     0.00   0.00   0.00    -0.08   0.08  -0.09     0.01  -0.01   0.01
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.03   0.01
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.14  -0.04  -0.03
     9   1    -0.01  -0.01   0.00     0.00   0.01   0.00    -0.06   0.05   0.02
    10   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.02   0.24   0.06
    11   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.15  -0.09  -0.01
    12   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.07  -0.05   0.06
    13   7     0.00   0.00   0.01     0.00  -0.01   0.00     0.19  -0.06  -0.07
    14   1    -0.01   0.00   0.00     0.01   0.00   0.00     0.24  -0.08  -0.04
    15   8     0.00   0.00   0.00     0.00   0.00  -0.01    -0.13   0.12  -0.07
    16   1     0.00  -0.01  -0.01     0.00   0.02   0.04    -0.28   0.36   0.50
    17   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.10  -0.05   0.03
    18  29     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    19  17     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   8    -0.09  -0.04   0.04     0.00   0.00   0.00     0.00  -0.01   0.00
    21   8     0.00   0.01  -0.01     0.01   0.03   0.02     0.00   0.00   0.01
    22   1     0.00  -0.01  -0.03    -0.06  -0.11  -0.16     0.01  -0.07  -0.11
    23   1     0.01   0.00   0.01     0.00  -0.02   0.00     0.29  -0.24  -0.02
    24   1    -0.01  -0.02   0.00     0.00   0.00   0.00     0.19   0.08   0.12
    25   1    -0.01  -0.03  -0.04    -0.08  -0.18  -0.20    -0.01  -0.06   0.01
    26   1     0.56   0.11  -0.41    -0.01   0.00   0.00     0.05   0.02  -0.08
    27   1     0.53   0.15  -0.43    -0.01   0.00   0.02    -0.05   0.01   0.08
    28   7     0.00   0.00   0.00    -0.02  -0.02  -0.11     0.00   0.00   0.01
    29   6     0.00   0.00   0.00    -0.02  -0.03   0.03     0.00   0.00   0.00
    30   8     0.00  -0.01   0.00    -0.01  -0.02   0.06     0.00   0.00  -0.01
    31   8     0.00   0.00   0.00     0.10   0.05   0.05    -0.01   0.00   0.00
    32   1     0.00   0.00   0.00     0.12  -0.82   0.10    -0.01   0.08  -0.01
    33   1     0.00   0.00   0.00    -0.03  -0.07  -0.09     0.00   0.01   0.01
    34   1     0.00   0.00   0.00    -0.03  -0.04  -0.18     0.00   0.00   0.02
    35   1     0.00   0.00   0.00    -0.02  -0.05  -0.05     0.00   0.01   0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --    525.8113               532.1805               540.3981
 Red. masses --      2.0066                 1.7044                 1.2756
 Frc consts  --      0.3269                 0.2844                 0.2195
 IR Inten    --     61.9745                75.7045               349.5946
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02   0.02  -0.03    -0.01   0.01   0.01
     2   6     0.00   0.00   0.00     0.03   0.00   0.07    -0.01   0.02  -0.03
     3   1     0.00   0.01   0.01     0.02  -0.09  -0.11    -0.02   0.02   0.04
     4   1     0.00   0.00   0.00    -0.08   0.09  -0.04     0.02  -0.04   0.01
     5   1     0.01  -0.01   0.01    -0.04   0.01  -0.09    -0.02   0.02   0.03
     6   1     0.00  -0.01   0.00     0.03   0.01   0.11    -0.03   0.02  -0.04
     7   6     0.03  -0.05  -0.01     0.00  -0.01   0.00    -0.01  -0.01   0.00
     8   6    -0.04  -0.01   0.05     0.00   0.00   0.00     0.00  -0.01  -0.01
     9   1     0.10   0.00  -0.02     0.00  -0.01   0.00    -0.02  -0.03   0.00
    10   1     0.03  -0.22  -0.10     0.00  -0.02  -0.01    -0.01   0.01   0.01
    11   1     0.16   0.04  -0.04     0.01   0.00   0.00    -0.02  -0.02   0.01
    12   6     0.04   0.07   0.03     0.00   0.01   0.00     0.00   0.00   0.00
    13   7    -0.06  -0.18  -0.02    -0.01  -0.01   0.00     0.01   0.01   0.00
    14   1    -0.02  -0.02   0.05     0.00  -0.01   0.00     0.00  -0.02  -0.01
    15   8     0.04  -0.04  -0.06     0.00   0.00  -0.01     0.00   0.00  -0.02
    16   1     0.19   0.17   0.74     0.02   0.03   0.12     0.02   0.07   0.23
    17   8    -0.04   0.11  -0.02     0.00   0.01   0.00     0.00   0.01   0.01
    18  29     0.00   0.02   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    20   8     0.00   0.02   0.02     0.00   0.00   0.00    -0.01   0.00   0.00
    21   8     0.01   0.02  -0.01     0.00  -0.01  -0.01    -0.03  -0.09  -0.04
    22   1    -0.01  -0.06  -0.12     0.02   0.05   0.08     0.06   0.37   0.63
    23   1    -0.17  -0.15  -0.03    -0.01  -0.01   0.00     0.03   0.02   0.00
    24   1    -0.10  -0.27  -0.08    -0.01  -0.02  -0.01     0.01   0.02   0.01
    25   1    -0.01  -0.06  -0.04     0.04   0.10   0.08     0.17   0.49   0.28
    26   1    -0.05  -0.02   0.12     0.00   0.00   0.01     0.03  -0.01   0.02
    27   1     0.05  -0.01  -0.06     0.01   0.00  -0.01     0.03  -0.01  -0.05
    28   7     0.00   0.00  -0.01     0.02   0.02   0.13    -0.01  -0.01  -0.05
    29   6     0.00   0.01   0.00     0.04  -0.03  -0.05    -0.01  -0.01   0.02
    30   8     0.00   0.00   0.00     0.04  -0.03  -0.06    -0.01   0.00   0.01
    31   8     0.00  -0.01   0.00    -0.09   0.06  -0.06     0.04   0.00   0.02
    32   1     0.02   0.16   0.02    -0.20  -0.84  -0.22     0.05  -0.09   0.05
    33   1     0.00   0.00   0.00     0.03   0.05   0.11    -0.01  -0.02  -0.04
    34   1     0.00   0.00  -0.01     0.03   0.03   0.17    -0.01  -0.02  -0.07
    35   1     0.00   0.00  -0.01     0.02   0.03   0.10    -0.01  -0.02  -0.03
                     37                     38                     39
                      A                      A                      A
 Frequencies --    551.2384               612.2372               631.5397
 Red. masses --      1.7939                 1.3173                 2.9671
 Frc consts  --      0.3212                 0.2909                 0.6972
 IR Inten    --     18.7546                76.0831                 9.5105
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     3   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     5   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.01  -0.01   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     7   6    -0.06  -0.06   0.00    -0.02  -0.04  -0.01     0.07   0.17   0.03
     8   6    -0.03   0.00  -0.08     0.03  -0.03  -0.01    -0.06   0.14  -0.11
     9   1    -0.13  -0.17   0.01    -0.06  -0.06   0.00     0.07   0.10   0.03
    10   1    -0.04   0.04   0.08    -0.02   0.04   0.04     0.09   0.09   0.04
    11   1    -0.08  -0.05   0.08    -0.08  -0.08   0.00     0.15   0.25   0.07
    12   6     0.02  -0.01  -0.02     0.01   0.00   0.00    -0.08  -0.05  -0.11
    13   7    -0.02   0.18   0.04     0.06   0.04   0.06    -0.01  -0.07  -0.03
    14   1    -0.07  -0.03  -0.07    -0.01  -0.06  -0.01    -0.10   0.31  -0.09
    15   8     0.03  -0.05  -0.04     0.01   0.02  -0.01    -0.09  -0.07   0.04
    16   1     0.15   0.17   0.77    -0.03   0.04  -0.01     0.03  -0.01   0.36
    17   8     0.05   0.00   0.03    -0.04   0.02   0.00     0.15  -0.12   0.08
    18  29     0.00  -0.02   0.00     0.00  -0.02  -0.01     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    20   8     0.00  -0.02  -0.02    -0.02   0.07  -0.01    -0.01   0.05   0.00
    21   8     0.00   0.02   0.02     0.01   0.01   0.00     0.00   0.00   0.00
    22   1    -0.02  -0.08  -0.11    -0.03   0.00   0.01    -0.01  -0.01   0.00
    23   1     0.10   0.17   0.05     0.01   0.32  -0.02     0.08  -0.24   0.02
    24   1     0.03   0.27   0.09     0.03  -0.16  -0.16    -0.20  -0.11   0.15
    25   1    -0.06  -0.14  -0.10    -0.03  -0.06  -0.12    -0.01   0.00  -0.03
    26   1     0.03   0.03  -0.14    -0.07  -0.19   0.60    -0.02  -0.12   0.40
    27   1    -0.06   0.03   0.10     0.20  -0.20  -0.54     0.13  -0.14  -0.36
    28   7     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    31   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    32   1     0.00   0.05   0.00     0.00   0.01   0.00     0.00   0.01   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    34   1     0.00   0.00   0.01     0.00   0.00   0.01     0.01   0.00   0.01
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
                     40                     41                     42
                      A                      A                      A
 Frequencies --    646.6203               678.0682               722.7151
 Red. masses --      3.3016                 1.2523                 1.4260
 Frc consts  --      0.8133                 0.3392                 0.4388
 IR Inten    --     44.1634                61.0570                93.6589
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09  -0.09  -0.04    -0.03   0.04   0.01     0.00   0.00   0.00
     2   6     0.21   0.08  -0.01    -0.05  -0.02   0.00     0.00   0.00   0.00
     3   1     0.10  -0.23  -0.06    -0.04   0.06   0.03     0.00  -0.01   0.00
     4   1     0.03  -0.18  -0.05    -0.01   0.04   0.02     0.00   0.00   0.00
     5   1    -0.05   0.01   0.04    -0.01   0.02   0.00     0.00   0.00   0.00
     6   1     0.29   0.04   0.02    -0.10   0.01  -0.03     0.01   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.03   0.01
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.02
     9   1     0.00   0.00   0.00    -0.01  -0.01   0.00    -0.02   0.03   0.01
    10   1     0.00   0.01   0.01     0.00   0.01   0.01     0.02   0.07   0.03
    11   1     0.00   0.00   0.00    -0.01  -0.01   0.00    -0.01   0.01  -0.01
    12   6     0.00   0.00  -0.01     0.00   0.00  -0.01    -0.02  -0.04  -0.10
    13   7     0.00   0.00   0.01     0.01   0.01   0.02     0.06  -0.05   0.10
    14   1    -0.01   0.01   0.00    -0.02   0.00   0.00    -0.10   0.10  -0.01
    15   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.02
    16   1     0.00   0.00   0.01     0.00   0.00   0.01    -0.03   0.04   0.10
    17   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.04
    18  29     0.01  -0.01   0.00     0.01  -0.01   0.00    -0.01   0.01  -0.01
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.01   0.00     0.00   0.00   0.00     0.01  -0.03   0.01
    21   8    -0.03   0.02  -0.01    -0.06   0.03  -0.02     0.01   0.00   0.00
    22   1     0.15  -0.11  -0.31     0.26  -0.15  -0.47    -0.01   0.03   0.05
    23   1     0.00   0.03   0.00    -0.01   0.08   0.00    -0.13   0.56  -0.07
    24   1     0.00  -0.02  -0.01    -0.01  -0.06  -0.04    -0.06  -0.51  -0.35
    25   1     0.09   0.05   0.47     0.15   0.10   0.76    -0.01  -0.01  -0.06
    26   1    -0.01  -0.02   0.07    -0.01  -0.01   0.02    -0.04   0.10  -0.29
    27   1     0.03  -0.02  -0.07     0.02   0.00  -0.02    -0.08   0.12   0.27
    28   7    -0.02   0.00  -0.05     0.00   0.00  -0.01     0.00   0.00   0.00
    29   6     0.04   0.13   0.10     0.01  -0.07  -0.01     0.00   0.01   0.00
    30   8    -0.17  -0.02  -0.14     0.04   0.01   0.02    -0.01   0.00   0.00
    31   8    -0.06  -0.02   0.15     0.03   0.01  -0.01     0.00   0.00   0.00
    32   1    -0.15  -0.19   0.01     0.01   0.02  -0.04     0.00   0.00   0.01
    33   1    -0.15  -0.02   0.24     0.03   0.00  -0.08     0.00   0.00   0.01
    34   1    -0.13  -0.02  -0.25     0.03   0.00   0.03     0.00   0.00   0.00
    35   1    -0.13  -0.03  -0.14     0.03   0.00   0.02     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --    784.5126               784.7886               857.2688
 Red. masses --      4.0448                 4.1550                 3.2304
 Frc consts  --      1.4667                 1.5077                 1.3988
 IR Inten    --     11.0197                 6.5159                15.1421
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.10  -0.05    -0.01   0.03   0.01     0.11  -0.08  -0.06
     2   6    -0.10  -0.03  -0.02     0.03   0.01   0.01     0.11   0.13  -0.06
     3   1     0.02   0.27   0.06     0.00  -0.08  -0.02     0.09  -0.44  -0.06
     4   1     0.23  -0.06  -0.02    -0.06   0.01   0.01     0.00  -0.35  -0.08
     5   1     0.32  -0.28  -0.06    -0.09   0.07   0.02    -0.24   0.17   0.09
     6   1     0.23  -0.21   0.07    -0.06   0.06  -0.02    -0.10   0.28  -0.01
     7   6    -0.01  -0.02  -0.01    -0.04  -0.05  -0.04     0.01   0.02   0.00
     8   6    -0.01   0.02  -0.02    -0.02   0.06  -0.09    -0.01   0.01  -0.03
     9   1    -0.02  -0.11  -0.01    -0.08  -0.41  -0.04    -0.02  -0.07   0.00
    10   1     0.01  -0.03   0.03     0.05  -0.10   0.12     0.03   0.03   0.05
    11   1     0.02   0.03   0.05     0.09   0.12   0.21     0.04   0.07   0.06
    12   6    -0.02   0.06   0.07    -0.06   0.22   0.28     0.02  -0.02   0.04
    13   7     0.03  -0.01   0.01     0.12  -0.03   0.03    -0.01   0.00   0.01
    14   1     0.01  -0.08  -0.03     0.07  -0.31  -0.10    -0.02  -0.05  -0.03
    15   8    -0.05  -0.02   0.00    -0.17  -0.09  -0.01     0.03   0.01  -0.01
    16   1     0.04  -0.07  -0.03     0.15  -0.25  -0.13    -0.04   0.03  -0.02
    17   8     0.04   0.00  -0.03     0.16   0.00  -0.10    -0.03  -0.02   0.00
    18  29     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    21   8    -0.02   0.00   0.00     0.01   0.00   0.00    -0.01   0.00   0.00
    22   1     0.08  -0.02  -0.10    -0.03   0.02   0.05     0.06  -0.01  -0.06
    23   1     0.04   0.07  -0.01     0.15   0.26  -0.05     0.01   0.01   0.01
    24   1    -0.01  -0.08  -0.03    -0.05  -0.29  -0.09    -0.05  -0.03   0.02
    25   1     0.06   0.07   0.24    -0.02  -0.03  -0.09     0.03   0.03   0.12
    26   1     0.00   0.01  -0.02    -0.02   0.03  -0.09     0.00   0.00   0.00
    27   1     0.01   0.01   0.00    -0.02   0.04   0.08     0.01   0.00  -0.01
    28   7    -0.01   0.01   0.05     0.00   0.00  -0.01     0.00   0.02   0.12
    29   6    -0.08   0.39  -0.03     0.02  -0.10   0.01    -0.17  -0.12  -0.04
    30   8    -0.02  -0.11   0.12     0.00   0.03  -0.03    -0.07   0.04   0.14
    31   8     0.05  -0.06  -0.12    -0.01   0.02   0.03     0.04   0.03  -0.16
    32   1     0.16  -0.33   0.06    -0.04   0.09  -0.01     0.23   0.08   0.14
    33   1     0.05   0.06  -0.08    -0.01  -0.02   0.03    -0.08  -0.06   0.32
    34   1     0.06   0.02   0.17    -0.02   0.00  -0.05    -0.07  -0.03  -0.12
    35   1     0.04   0.03   0.09    -0.01  -0.01  -0.03    -0.08  -0.05   0.17
                     46                     47                     48
                      A                      A                      A
 Frequencies --    857.7715               965.8560               978.0447
 Red. masses --      3.0439                 2.5918                 2.1200
 Frc consts  --      1.3195                 1.4246                 1.1948
 IR Inten    --      3.9181                10.8021                21.0664
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.01   0.01    -0.03   0.09   0.12     0.00   0.00   0.00
     2   6    -0.02  -0.02   0.01     0.13  -0.09   0.16     0.00   0.00   0.00
     3   1    -0.02   0.08   0.01     0.12  -0.13  -0.23     0.00   0.00   0.00
     4   1     0.00   0.07   0.01    -0.32   0.50   0.09     0.00   0.00   0.00
     5   1     0.04  -0.03  -0.02    -0.03   0.01  -0.17     0.00   0.00   0.00
     6   1     0.02  -0.05   0.00     0.27  -0.18   0.15     0.00   0.00   0.00
     7   6     0.04   0.13  -0.01     0.00   0.00   0.00     0.14   0.05  -0.02
     8   6    -0.04   0.04  -0.17     0.00   0.00   0.00     0.11  -0.13  -0.03
     9   1    -0.07  -0.35  -0.01     0.00   0.00   0.00    -0.23  -0.05   0.03
    10   1     0.18   0.16   0.27     0.00   0.00   0.00     0.18   0.64   0.32
    11   1     0.20   0.35   0.32     0.00   0.00   0.00    -0.28  -0.25   0.05
    12   6     0.08  -0.09   0.19     0.00   0.00   0.00    -0.01   0.05  -0.04
    13   7    -0.08  -0.02   0.04     0.00   0.00   0.00    -0.15  -0.03   0.05
    14   1    -0.10  -0.25  -0.17     0.00   0.00   0.00     0.01  -0.34  -0.04
    15   8     0.15   0.04  -0.06     0.00   0.00   0.00    -0.07  -0.01   0.01
    16   1    -0.18   0.15  -0.10     0.00   0.00   0.00     0.08  -0.06   0.03
    17   8    -0.13  -0.08  -0.01     0.00   0.00   0.00     0.04   0.05  -0.02
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.01   0.01   0.01     0.02   0.00  -0.02     0.00   0.00  -0.01
    23   1     0.05   0.07   0.02     0.00  -0.01   0.00    -0.16  -0.04   0.05
    24   1    -0.26  -0.17   0.08     0.00   0.00   0.00    -0.02   0.09   0.02
    25   1     0.00  -0.01  -0.02     0.01   0.01   0.04     0.00   0.00   0.00
    26   1    -0.01   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.01
    27   1     0.00   0.01   0.02     0.01   0.00  -0.01     0.00   0.00  -0.01
    28   7     0.00   0.00  -0.02     0.06  -0.03  -0.14     0.00   0.00   0.00
    29   6     0.03   0.02   0.01    -0.08   0.01  -0.01     0.00   0.00   0.00
    30   8     0.01  -0.01  -0.03    -0.06   0.00   0.08     0.00   0.00   0.00
    31   8    -0.01   0.00   0.03     0.00   0.00  -0.12     0.00   0.00   0.00
    32   1    -0.04  -0.02  -0.03     0.11  -0.08   0.06     0.00   0.00   0.00
    33   1     0.01   0.01  -0.06    -0.06   0.06   0.10     0.00   0.00   0.00
    34   1     0.01   0.01   0.02    -0.08   0.06  -0.12     0.00   0.00   0.00
    35   1     0.02   0.01  -0.03    -0.03   0.03  -0.44     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1020.2474              1038.5168              1071.0500
 Red. masses --      1.5122                 1.2136                 1.4739
 Frc consts  --      0.9274                 0.7712                 0.9962
 IR Inten    --     13.7220                15.1170                 4.6216
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.10  -0.04     0.08   0.02  -0.03     0.00   0.00   0.00
     2   6     0.06  -0.08  -0.08    -0.03  -0.02   0.05     0.00   0.00   0.00
     3   1    -0.21   0.32   0.26     0.04  -0.34   0.02     0.00   0.00   0.00
     4   1     0.21  -0.25  -0.01    -0.06  -0.26  -0.05     0.00   0.00   0.00
     5   1    -0.04   0.16   0.23    -0.26   0.27   0.14     0.00   0.00   0.00
     6   1     0.07  -0.06   0.00    -0.20   0.19   0.34     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.10   0.04
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.08  -0.09
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.35   0.05
    10   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.11   0.12  -0.16
    11   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.23  -0.41  -0.30
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.08
    13   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00   0.02
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.24   0.42  -0.08
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00  -0.01
    16   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01  -0.03
    17   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.01
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.14   0.04   0.02
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.37  -0.21   0.14
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    28   7     0.06  -0.06   0.07    -0.03  -0.05  -0.04     0.00   0.00   0.00
    29   6    -0.01   0.00   0.00     0.01   0.04   0.00     0.00   0.00   0.00
    30   8    -0.01   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    31   8     0.00   0.00  -0.01    -0.01  -0.01   0.00     0.00   0.00   0.00
    32   1     0.02   0.02   0.02     0.00   0.01   0.02     0.00   0.00   0.00
    33   1    -0.12   0.16   0.42     0.09   0.17  -0.32     0.00   0.00   0.00
    34   1    -0.19   0.15   0.22     0.04   0.11   0.42     0.00   0.00   0.00
    35   1    -0.06   0.08  -0.47     0.15   0.14  -0.24     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1117.3154              1173.3618              1186.1144
 Red. masses --      1.6097                 2.3889                 2.8583
 Frc consts  --      1.1840                 1.9378                 2.3693
 IR Inten    --    117.3396                42.5144               141.6834
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.03  -0.11  -0.11     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.07   0.11   0.24     0.01   0.00   0.00
     3   1     0.00   0.00   0.00    -0.16   0.27   0.22    -0.01   0.02   0.00
     4   1     0.00   0.00   0.00     0.31  -0.27  -0.05     0.01   0.00   0.00
     5   1     0.00   0.00   0.00     0.27  -0.23   0.13     0.01  -0.01   0.00
     6   1     0.00   0.00   0.00    -0.23   0.22   0.26     0.03  -0.01   0.02
     7   6     0.02  -0.08  -0.11     0.00   0.00   0.00    -0.13  -0.03  -0.09
     8   6     0.01   0.14   0.09     0.00   0.00   0.00     0.28   0.13   0.01
     9   1    -0.30  -0.35  -0.08     0.00   0.00   0.00     0.04  -0.45  -0.13
    10   1     0.09   0.23   0.18     0.00   0.00   0.00    -0.01  -0.34   0.01
    11   1    -0.19  -0.18   0.10     0.00   0.00   0.00     0.20   0.28   0.13
    12   6    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.05  -0.04  -0.04
    13   7     0.06   0.04  -0.02     0.00   0.00   0.00    -0.15  -0.06   0.07
    14   1    -0.20   0.10   0.10     0.00   0.00   0.00     0.46   0.22   0.01
    15   8     0.03   0.00   0.00     0.00   0.00   0.00    -0.07   0.01   0.01
    16   1    -0.03   0.03   0.01     0.00   0.00   0.00    -0.15   0.04   0.02
    17   8    -0.01  -0.02   0.01     0.00   0.00   0.00     0.01   0.00   0.01
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.01  -0.01   0.01    -0.01   0.00   0.01     0.00   0.00  -0.01
    23   1    -0.43  -0.45   0.08     0.00   0.00   0.00    -0.08   0.16   0.03
    24   1    -0.17  -0.25  -0.09     0.00   0.00   0.00     0.10   0.20   0.06
    25   1     0.00   0.01  -0.01     0.00  -0.01  -0.01     0.00   0.00   0.01
    26   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.02  -0.01   0.02
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    28   7     0.00   0.00   0.00     0.07   0.01  -0.09     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.03  -0.04   0.04     0.00  -0.01   0.00
    30   8     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00    -0.02   0.01  -0.06     0.00   0.00   0.00
    32   1     0.00   0.00   0.01    -0.05   0.04  -0.12     0.00   0.00   0.00
    33   1     0.00   0.00   0.00    -0.08   0.01   0.23     0.01   0.01  -0.02
    34   1     0.00   0.00   0.00    -0.13   0.05  -0.26     0.01   0.00   0.02
    35   1     0.00   0.00   0.00    -0.09  -0.02  -0.27     0.01   0.01   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1192.4125              1241.5865              1257.6927
 Red. masses --      1.4463                 1.2174                 1.4909
 Frc consts  --      1.2116                 1.1057                 1.3895
 IR Inten    --     52.8902                60.9586                86.0179
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.11   0.08   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1    -0.08   0.30   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.20   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.19  -0.16   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.49  -0.08   0.27     0.00   0.00   0.00     0.00   0.00  -0.01
     7   6     0.00   0.00   0.00     0.03  -0.03  -0.01     0.02   0.00  -0.03
     8   6    -0.01   0.00   0.00    -0.03   0.05  -0.03    -0.01   0.04   0.03
     9   1     0.00   0.01   0.00    -0.09   0.03   0.00    -0.09  -0.09  -0.02
    10   1     0.00   0.01   0.00     0.00   0.16   0.01     0.04   0.02   0.05
    11   1    -0.01  -0.01   0.00    -0.06  -0.11  -0.04    -0.08  -0.05   0.05
    12   6     0.00   0.00   0.00     0.01   0.01   0.05    -0.11   0.03  -0.01
    13   7     0.00   0.00   0.00    -0.01  -0.08   0.01    -0.01  -0.05   0.00
    14   1    -0.02   0.00   0.00    -0.38   0.36   0.00     0.12   0.05   0.03
    15   8     0.00   0.00   0.00     0.01  -0.02   0.00     0.05   0.07  -0.02
    16   1     0.00   0.00   0.00    -0.24   0.08   0.00     0.86  -0.24  -0.01
    17   8     0.00   0.00   0.00     0.00  -0.01  -0.01    -0.04  -0.08   0.03
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.10   0.21  -0.06     0.16   0.21  -0.05
    24   1     0.00   0.00   0.00     0.58   0.42  -0.12     0.16   0.16   0.04
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.01  -0.01   0.02     0.01   0.00   0.01
    27   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    28   7    -0.08  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.02  -0.09  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.02   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   8    -0.02   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.12   0.00   0.23    -0.01   0.00  -0.02    -0.02   0.00  -0.03
    33   1     0.11   0.08  -0.42     0.00   0.00   0.00     0.00   0.00  -0.01
    34   1     0.15  -0.01   0.33     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.18   0.10   0.10     0.00   0.00   0.00     0.00   0.00   0.01
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1262.9313              1277.6873              1307.2746
 Red. masses --      1.7302                 1.5101                 1.4384
 Frc consts  --      1.6260                 1.4525                 1.4483
 IR Inten    --     19.6724                76.0121                84.8290
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.05   0.05    -0.01  -0.08   0.07     0.00   0.00   0.00
     2   6    -0.05   0.07  -0.03     0.00   0.11  -0.09     0.00   0.00   0.00
     3   1     0.10  -0.04  -0.17     0.10   0.07  -0.16     0.00   0.00   0.00
     4   1    -0.05   0.14   0.04    -0.07   0.30   0.06     0.00   0.00   0.00
     5   1     0.08  -0.16  -0.18     0.11  -0.23  -0.20     0.00   0.00   0.00
     6   1    -0.08   0.15   0.16    -0.18   0.25  -0.05     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.02  -0.07
     8   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.03   0.12
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.14  -0.13  -0.04
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.17   0.15
    11   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.03   0.13
    12   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.00  -0.03
    13   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.04  -0.05
    14   1     0.00   0.01   0.00     0.00  -0.01   0.00     0.33   0.01   0.10
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.04   0.01
    16   1     0.04  -0.01   0.00    -0.01   0.00   0.00    -0.39   0.13   0.01
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.03   0.00
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.04   0.00  -0.02    -0.02   0.00   0.01     0.01   0.00   0.00
    23   1     0.00   0.01   0.00     0.00  -0.01   0.00     0.57   0.37  -0.12
    24   1     0.01   0.01   0.00    -0.01  -0.01   0.00    -0.16   0.03   0.21
    25   1     0.01   0.03   0.03     0.00  -0.01  -0.01     0.00  -0.01   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.06  -0.04   0.01     0.00  -0.08   0.02     0.00   0.00   0.00
    29   6    -0.07   0.01  -0.13     0.02  -0.01   0.03     0.00   0.00   0.00
    30   8     0.08   0.00  -0.05    -0.03   0.00   0.03     0.00   0.00   0.00
    31   8    -0.05   0.00   0.08     0.05   0.00   0.00     0.00   0.00   0.00
    32   1     0.32  -0.05   0.70    -0.26   0.04  -0.52     0.01   0.00   0.01
    33   1    -0.04   0.09   0.21    -0.01   0.19   0.02     0.00   0.00   0.00
    34   1    -0.13   0.09   0.05    -0.09   0.11   0.34     0.00   0.00   0.00
    35   1    -0.04   0.01  -0.27     0.07   0.09  -0.31     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1369.9107              1373.5051              1414.4920
 Red. masses --      1.6802                 1.8741                 2.0773
 Frc consts  --      1.8578                 2.0831                 2.4488
 IR Inten    --    152.9560               346.7715               363.9051
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.05  -0.02   0.03     0.00   0.00   0.00
     2   6     0.01   0.00   0.00     0.09  -0.06  -0.04     0.00   0.00   0.00
     3   1     0.00   0.01  -0.01     0.01   0.17  -0.07     0.00   0.00   0.00
     4   1     0.00   0.01   0.00     0.06   0.15   0.04     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.01  -0.07  -0.03     0.00   0.00   0.00
     6   1    -0.04   0.02  -0.01    -0.62   0.39  -0.10     0.00   0.00   0.00
     7   6     0.00   0.03  -0.07     0.00   0.00   0.01     0.01  -0.05   0.02
     8   6    -0.05  -0.14   0.02     0.01   0.01   0.00     0.02   0.13   0.04
     9   1    -0.01  -0.09  -0.06     0.00   0.01   0.00    -0.04   0.15   0.04
    10   1     0.12   0.04   0.19    -0.01   0.00  -0.01    -0.05   0.08  -0.05
    11   1     0.00   0.11   0.19     0.00  -0.01  -0.02    -0.01  -0.07  -0.02
    12   6     0.14  -0.03   0.04    -0.01   0.00   0.00     0.21  -0.08  -0.02
    13   7     0.01   0.03  -0.01     0.00   0.00   0.00    -0.02  -0.02  -0.06
    14   1     0.02   0.84   0.07    -0.02  -0.06  -0.01    -0.57  -0.45   0.05
    15   8    -0.08   0.02   0.00     0.01   0.00   0.00    -0.12   0.03   0.00
    16   1     0.26  -0.11   0.01    -0.01   0.01   0.00     0.29  -0.13   0.01
    17   8    -0.01   0.01  -0.01     0.00   0.00   0.00    -0.02   0.00   0.01
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.10  -0.03   0.00    -0.01   0.00   0.00     0.33   0.24  -0.11
    24   1    -0.12  -0.09   0.01     0.02   0.02   0.00    -0.18   0.02   0.18
    25   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.03   0.01   0.00     0.00   0.00   0.00
    29   6     0.01   0.00   0.01     0.09   0.03   0.17     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00  -0.01  -0.03     0.00   0.00   0.00
    31   8     0.00   0.00  -0.01    -0.06   0.00  -0.11     0.00   0.00   0.00
    32   1     0.02   0.00   0.03     0.28  -0.05   0.46     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00  -0.02  -0.07     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.06  -0.03   0.04     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.04   0.02   0.08     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1426.1513              1479.4592              1489.6195
 Red. masses --      1.7921                 1.2814                 1.2366
 Frc consts  --      2.1475                 1.6526                 1.6167
 IR Inten    --    212.7803                24.6850                13.7004
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.00   0.00     0.00   0.00   0.00     0.07  -0.08   0.00
     2   6     0.12  -0.11  -0.02     0.00   0.00   0.00    -0.05  -0.01  -0.05
     3   1    -0.04   0.11  -0.04     0.00   0.00   0.00    -0.01   0.48   0.18
     4   1     0.17   0.07   0.04     0.00   0.00   0.00    -0.31   0.25  -0.05
     5   1     0.11  -0.09   0.07     0.00   0.00   0.00    -0.45   0.23  -0.05
     6   1    -0.40   0.42   0.58     0.00   0.00  -0.01     0.17   0.02   0.48
     7   6     0.00   0.00   0.00    -0.01  -0.10  -0.03    -0.01  -0.01   0.00
     8   6     0.00   0.00   0.00    -0.08   0.04  -0.02     0.01   0.00   0.00
     9   1     0.00   0.00   0.00    -0.06   0.47   0.00     0.04   0.04  -0.01
    10   1     0.00   0.00   0.00    -0.06   0.41   0.06     0.01   0.03   0.04
    11   1     0.00   0.00   0.00     0.30   0.25   0.27     0.02   0.02   0.01
    12   6     0.00   0.00   0.00     0.05  -0.02  -0.02    -0.01   0.00   0.00
    13   7     0.00   0.00   0.00     0.01   0.00   0.03     0.00   0.00   0.00
    14   1     0.01   0.00   0.00     0.50  -0.12  -0.06    -0.04   0.01   0.00
    15   8     0.00   0.00   0.00    -0.02   0.01   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.07  -0.03  -0.01     0.00   0.00   0.00
    17   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.19  -0.09   0.05     0.01   0.00   0.00
    24   1    -0.01  -0.01   0.00     0.16   0.04  -0.10    -0.01   0.00   0.00
    25   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.06  -0.01     0.00   0.00   0.00     0.02   0.02  -0.01
    29   6    -0.07   0.03  -0.14     0.00   0.00   0.00     0.02  -0.02   0.04
    30   8    -0.01   0.00   0.02     0.00   0.00   0.00    -0.01   0.00   0.00
    31   8     0.04  -0.01   0.08     0.00   0.00   0.00     0.00   0.00  -0.02
    32   1    -0.16   0.03  -0.25     0.00   0.00   0.00     0.01  -0.02   0.00
    33   1     0.02  -0.14  -0.05     0.00   0.00   0.00    -0.03  -0.03   0.10
    34   1     0.09  -0.05  -0.16     0.00   0.00   0.00    -0.01   0.03  -0.05
    35   1    -0.04  -0.04   0.17     0.00   0.00   0.00    -0.05  -0.06   0.08
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1490.6832              1506.3895              1545.7256
 Red. masses --      1.3734                 1.2950                 1.1280
 Frc consts  --      1.7981                 1.7314                 1.5879
 IR Inten    --     30.1248                14.5701                54.7915
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.00     0.02  -0.08  -0.06     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.05   0.01   0.07     0.00   0.00   0.00
     3   1     0.00  -0.06  -0.02    -0.05   0.16   0.12     0.00   0.00   0.00
     4   1     0.03  -0.04   0.01     0.06   0.54  -0.03     0.00  -0.01   0.00
     5   1     0.05  -0.03   0.00    -0.20   0.23   0.50     0.00   0.00  -0.01
     6   1    -0.01   0.00  -0.04    -0.17  -0.02  -0.49     0.00   0.00   0.00
     7   6    -0.08  -0.07  -0.04     0.00   0.00   0.00    -0.03   0.01   0.02
     8   6     0.09  -0.03   0.02     0.00   0.00   0.00    -0.07   0.04   0.00
     9   1     0.46   0.35  -0.08     0.01   0.00   0.00     0.57  -0.32  -0.07
    10   1     0.11   0.24   0.45     0.00   0.00   0.01     0.10   0.20   0.34
    11   1     0.20   0.18   0.10     0.00   0.00   0.00    -0.03  -0.16  -0.53
    12   6    -0.09   0.03   0.01     0.00   0.00   0.00     0.05  -0.01  -0.01
    13   7    -0.01   0.01  -0.03     0.00   0.00   0.00     0.01  -0.01   0.01
    14   1    -0.45   0.08   0.05    -0.01   0.00   0.00     0.24  -0.07  -0.02
    15   8     0.04  -0.01   0.00     0.00   0.00   0.00    -0.02   0.00   0.00
    16   1    -0.03   0.03   0.00     0.00   0.00   0.00     0.04  -0.02   0.01
    17   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    23   1     0.13   0.03  -0.03     0.00   0.00   0.00    -0.07  -0.01   0.01
    24   1    -0.14  -0.06   0.06    -0.01  -0.01   0.00     0.09   0.04  -0.03
    25   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    26   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.02  -0.02   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00    -0.04   0.02  -0.07     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.01   0.00   0.03     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00  -0.02   0.03     0.00   0.00   0.00
    33   1     0.00   0.00  -0.01     0.00   0.04  -0.05     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.01   0.00   0.11     0.00   0.00   0.00
    35   1     0.00   0.01  -0.01     0.06   0.02   0.01     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1549.4595              1555.1619              1556.5108
 Red. masses --      1.0399                 1.1922                 1.0626
 Frc consts  --      1.4709                 1.6988                 1.5168
 IR Inten    --     37.1095                41.0472                27.6183
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.02  -0.03    -0.03   0.00  -0.01     0.00   0.00   0.00
     2   6     0.02   0.00  -0.03    -0.07   0.00  -0.07     0.01   0.00   0.01
     3   1    -0.28  -0.26   0.56     0.06  -0.41  -0.20     0.00   0.04   0.02
     4   1    -0.53   0.16  -0.09     0.33   0.40   0.05    -0.03  -0.04   0.00
     5   1     0.39  -0.19   0.10     0.17   0.04   0.54    -0.02   0.00  -0.05
     6   1    -0.04   0.07   0.06     0.17  -0.04   0.33    -0.02   0.00  -0.03
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.04
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03   0.03
     9   1     0.00   0.00   0.00    -0.01  -0.04   0.00    -0.18  -0.33   0.03
    10   1     0.00   0.00   0.00    -0.03   0.05  -0.03    -0.27   0.49  -0.33
    11   1     0.00   0.00   0.00     0.05   0.02  -0.04     0.46   0.23  -0.35
    12   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    14   1     0.00   0.00   0.00    -0.01   0.01   0.00    -0.10   0.11   0.04
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.01  -0.01
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.02  -0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.03   0.04
    25   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.03   0.01   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.03  -0.01   0.06     0.00   0.00  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    31   8     0.00   0.00   0.00    -0.01   0.00  -0.02     0.00   0.00   0.00
    32   1     0.02  -0.02   0.04     0.01  -0.01   0.00     0.00   0.00   0.00
    33   1    -0.02   0.04   0.04    -0.01  -0.04   0.07     0.00   0.00  -0.01
    34   1     0.00   0.00   0.02    -0.06   0.06  -0.02     0.01  -0.01   0.00
    35   1     0.05   0.01   0.05    -0.10  -0.07   0.01     0.01   0.01   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1615.2235              1693.0180              1696.2735
 Red. masses --      1.1772                 1.0809                 1.0813
 Frc consts  --      1.8096                 1.8255                 1.8332
 IR Inten    --    197.7006               198.9297                87.7886
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   1    -0.02   0.02   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.05   0.06  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.01   0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.01   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    13   7     0.00   0.00   0.00    -0.01   0.01   0.01     0.02  -0.01  -0.01
    14   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.01   0.01   0.02    -0.03  -0.01  -0.05
    21   8     0.00   0.00   0.00    -0.03  -0.03   0.04    -0.01  -0.01   0.02
    22   1     0.01   0.00   0.00     0.55   0.00  -0.27     0.27   0.00  -0.13
    23   1     0.00   0.00   0.00     0.14  -0.08   0.03    -0.20   0.12  -0.05
    24   1     0.00   0.00   0.00     0.06  -0.04  -0.14    -0.10   0.04   0.19
    25   1     0.00   0.00   0.00    -0.03   0.49  -0.42    -0.01   0.24  -0.21
    26   1     0.00   0.00   0.00    -0.16   0.10  -0.19     0.35  -0.21   0.41
    27   1     0.00   0.00   0.00    -0.05  -0.21  -0.16     0.12   0.46   0.36
    28   7     0.00   0.01   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.01   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    30   8    -0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.01  -0.01   0.02    -0.01   0.00  -0.02    -0.01   0.00  -0.01
    33   1     0.29  -0.08  -0.53     0.01  -0.01  -0.01     0.00  -0.01   0.00
    34   1    -0.10  -0.17  -0.48    -0.01   0.02   0.02    -0.01   0.01   0.01
    35   1    -0.18   0.13  -0.54    -0.03  -0.02   0.01    -0.01  -0.01   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1709.0414              1714.5729              1727.2763
 Red. masses --      1.0411                 1.0471                 1.0823
 Frc consts  --      1.7917                 1.8136                 1.9025
 IR Inten    --     75.0165                47.4457                69.3176
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01  -0.02  -0.01     0.02  -0.01   0.01     0.00   0.00   0.00
     3   1     0.02  -0.01  -0.05     0.00   0.03   0.00     0.00   0.00   0.00
     4   1     0.05   0.02   0.01    -0.01  -0.03   0.00     0.00   0.00   0.00
     5   1    -0.02   0.02   0.04     0.00  -0.01  -0.03     0.00   0.00   0.00
     6   1     0.01  -0.01   0.08    -0.02   0.01  -0.02     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.01
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    12   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.02  -0.02
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.02  -0.01
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.02
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.03   0.00  -0.01    -0.02   0.00   0.01     0.04   0.00  -0.02
    23   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.55   0.33  -0.13
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.22   0.19   0.57
    25   1     0.00   0.02  -0.02     0.00  -0.02   0.01     0.00   0.04  -0.03
    26   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.16   0.10  -0.18
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.23  -0.18
    28   7    -0.02  -0.04   0.01     0.04  -0.03   0.00     0.00   0.00   0.00
    29   6    -0.01   0.00   0.01     0.01   0.00  -0.01     0.00   0.00   0.00
    30   8     0.01   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.01   0.00  -0.01     0.01   0.00   0.01     0.00   0.00   0.00
    33   1    -0.09   0.59   0.12     0.14   0.40  -0.28     0.00   0.00   0.00
    34   1    -0.03  -0.20  -0.44    -0.61   0.34  -0.05     0.00   0.00   0.00
    35   1     0.54   0.28   0.12    -0.20  -0.29   0.34     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1845.9966              1877.6307              3127.6958
 Red. masses --      9.3462                 9.2014                 1.0373
 Frc consts  --     18.7650                19.1129                 5.9784
 IR Inten    --    645.4385               610.0425                10.9739
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.07   0.00  -0.01     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.01  -0.05  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.04  -0.02   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.10   0.03  -0.04     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.04  -0.02
     8   6     0.02  -0.07   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.04   0.00     0.00   0.00   0.00     0.07  -0.03   0.65
    10   1     0.01  -0.02   0.00     0.00   0.00   0.00     0.53   0.10  -0.26
    11   1     0.01   0.00   0.04     0.00   0.00   0.00    -0.28   0.35  -0.11
    12   6     0.28   0.61  -0.21     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00  -0.02   0.00     0.00   0.00   0.00     0.00   0.00  -0.05
    15   8     0.00  -0.06   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    16   1    -0.47   0.16   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8    -0.17  -0.37   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.04   0.00   0.03     0.00   0.00   0.00
    23   1    -0.11   0.08  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.14  -0.01   0.15    -0.03  -0.03   0.01     0.00   0.00   0.00
    25   1     0.00   0.01  -0.01    -0.02  -0.03   0.05     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    27   1     0.01   0.01   0.01    -0.01   0.02   0.02     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.59  -0.03  -0.38     0.00   0.00   0.00
    30   8     0.00   0.00   0.00    -0.35   0.02   0.24     0.00   0.00   0.00
    31   8     0.00   0.00   0.00    -0.06   0.00   0.01     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.22  -0.02   0.40     0.00   0.00   0.00
    33   1     0.00   0.00   0.00    -0.07   0.01   0.19     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.13  -0.07   0.03     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.14   0.07   0.02     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   3138.7448              3153.5693              3180.9631
 Red. masses --      1.0363                 1.0848                 1.0871
 Frc consts  --      6.0153                 6.3561                 6.4812
 IR Inten    --      2.4364                 3.2942                 6.6101
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.05   0.01     0.00   0.00   0.00     0.02   0.01  -0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.07   0.02
     3   1     0.53  -0.01   0.25     0.00   0.00   0.00    -0.11   0.01  -0.06
     4   1     0.06   0.02  -0.48     0.00   0.00   0.00    -0.01   0.00   0.09
     5   1    -0.34  -0.53   0.16     0.00   0.00   0.00    -0.07  -0.10   0.03
     6   1     0.02   0.03  -0.01     0.00   0.00   0.00     0.52   0.79  -0.25
     7   6     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00  -0.08     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.01   0.01  -0.09     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.12   0.02  -0.05     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.05   0.05  -0.01     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.05  -0.05   0.98     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3198.1985              3213.1423              3218.6786
 Red. masses --      1.1035                 1.1031                 1.1056
 Frc consts  --      6.6500                 6.7101                 6.7487
 IR Inten    --     24.8654                11.3716                 3.6625
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.04  -0.03
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.70  -0.03   0.33
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.01   0.18
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.29   0.47  -0.15
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08   0.13  -0.04
     7   6    -0.06   0.00   0.07     0.06  -0.05   0.05     0.00   0.00   0.00
     8   6     0.00   0.00   0.01     0.00   0.00   0.01     0.00   0.00   0.00
     9   1    -0.08   0.02  -0.56    -0.05   0.01  -0.48     0.00   0.00   0.00
    10   1     0.69   0.14  -0.33    -0.10  -0.03   0.06     0.00   0.00   0.00
    11   1     0.12  -0.18   0.07    -0.52   0.66  -0.19     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.00  -0.14    -0.01   0.00  -0.09     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3225.0793              3527.0292              3594.8225
 Red. masses --      1.1033                 1.0321                 1.0545
 Frc consts  --      6.7611                 7.5644                 8.0288
 IR Inten    --      6.4007                89.7715                43.8421
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.17   0.00   0.06    -0.01   0.00   0.00     0.00   0.00   0.00
     4   1    -0.11  -0.01   0.84     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.25  -0.39   0.10     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.06  -0.10   0.03     0.01   0.01  -0.01     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.04  -0.04
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.20   0.83
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.32   0.31  -0.27
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.01   0.00   0.04     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00    -0.49  -0.02  -0.22     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.29   0.49  -0.19     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.30  -0.47  -0.17     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3599.6723              3609.9014              3665.3981
 Red. masses --      1.0932                 1.0943                 1.0909
 Frc consts  --      8.3459                 8.4017                 8.6356
 IR Inten    --    166.3374               174.3358                67.8201
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.01  -0.01   0.01     0.00   0.01  -0.01     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.03   0.07
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.14  -0.49
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.53   0.53  -0.42
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.08   0.00    -0.08   0.00  -0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.01   0.00     0.76   0.02   0.35     0.00   0.00   0.00
    34   1    -0.34  -0.56   0.23     0.17   0.32  -0.13     0.00   0.00   0.00
    35   1     0.37  -0.57  -0.22     0.18  -0.30  -0.11     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3872.2389              3919.5909              3931.5526
 Red. masses --      1.0519                 1.0453                 1.0668
 Frc consts  --      9.2925                 9.4617                 9.7154
 IR Inten    --    335.6434               121.3696               232.8484
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00    -0.03  -0.02  -0.04     0.00   0.00   0.00
    21   8    -0.05  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.12   0.29  -0.18     0.00   0.00   0.00    -0.02   0.05  -0.03
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.89  -0.19  -0.21     0.01   0.00   0.00     0.05  -0.01  -0.01
    26   1     0.00   0.00   0.00     0.03   0.70   0.28     0.00  -0.01  -0.01
    27   1     0.00   0.00   0.00     0.38  -0.41   0.34    -0.01   0.01  -0.01
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.00  -0.03
    32   1     0.06   0.00  -0.03    -0.01   0.00   0.01    -0.85   0.01   0.51
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3953.8326              3983.6088              4001.0215
 Red. masses --      1.0664                 1.0769                 1.0836
 Frc consts  --      9.8225                10.0687                10.2200
 IR Inten    --    212.3950               295.6219               250.5292
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8    -0.02  -0.06   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.35   0.89  -0.29     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.07  -0.01
    21   8     0.00   0.00   0.00     0.04  -0.05   0.02     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.27   0.76  -0.48     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00    -0.33   0.05   0.09     0.00   0.00   0.00
    26   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.05  -0.59  -0.26
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.45  -0.45   0.41
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.03   0.00  -0.02     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  6 and mass  12.00000
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  6 and mass  12.00000
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  8 and mass  15.99491
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  8 and mass  15.99491
 Atom    18 has atomic number 29 and mass  62.92960
 Atom    19 has atomic number 17 and mass  34.96885
 Atom    20 has atomic number  8 and mass  15.99491
 Atom    21 has atomic number  8 and mass  15.99491
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  8 and mass  15.99491
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  1 and mass   1.00783
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Molecular mass:   313.02276 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3004.824038229.478049249.21768
           X            0.99997   0.00666   0.00313
           Y           -0.00666   0.99998  -0.00177
           Z           -0.00314   0.00174   0.99999
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02882     0.01052     0.00936
 Rotational constants (GHZ):           0.60061     0.21930     0.19512
 Zero-point vibrational energy     780869.4 (Joules/Mol)
                                  186.63226 (Kcal/Mol)
 Warning -- explicit consideration of  38 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     10.56    44.05    57.34    71.31    81.07
          (Kelvin)             86.82    96.95   108.36   121.66   145.71
                              157.99   189.64   198.53   211.97   226.05
                              265.25   275.21   294.59   334.37   342.24
                              354.95   379.75   390.60   421.46   467.49
                              474.16   482.96   499.09   524.61   577.15
                              667.20   742.85   748.05   756.52   765.69
                              777.51   793.11   880.87   908.64   930.34
                              975.59  1039.82  1128.74  1129.13  1233.42
                             1234.14  1389.65  1407.19  1467.91  1494.19
                             1541.00  1607.57  1688.20  1706.55  1715.61
                             1786.36  1809.54  1817.07  1838.30  1880.87
                             1970.99  1976.16  2035.14  2051.91  2128.61
                             2143.23  2144.76  2167.36  2223.95  2229.32
                             2237.53  2239.47  2323.94  2435.87  2440.56
                             2458.93  2466.88  2485.16  2655.97  2701.49
                             4500.05  4515.95  4537.28  4576.69  4601.49
                             4622.99  4630.95  4640.16  5074.60  5172.14
                             5179.12  5193.84  5273.68  5571.28  5639.41
                             5656.62  5688.68  5731.52  5756.57
 
 Zero-point correction=                           0.297417 (Hartree/Particle)
 Thermal correction to Energy=                    0.321354
 Thermal correction to Enthalpy=                  0.322298
 Thermal correction to Gibbs Free Energy=         0.240023
 Sum of electronic and zero-point Energies=          -2900.902735
 Sum of electronic and thermal Energies=             -2900.878798
 Sum of electronic and thermal Enthalpies=           -2900.877854
 Sum of electronic and thermal Free Energies=        -2900.960129
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  201.653             81.007            173.163
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.119
 Rotational               0.889              2.981             33.791
 Vibrational            199.875             75.046             94.875
 Vibration     1          0.593              1.987              8.625
 Vibration     2          0.594              1.984              5.789
 Vibration     3          0.594              1.981              5.266
 Vibration     4          0.595              1.978              4.835
 Vibration     5          0.596              1.975              4.581
 Vibration     6          0.597              1.973              4.446
 Vibration     7          0.598              1.970              4.228
 Vibration     8          0.599              1.965              4.009
 Vibration     9          0.601              1.960              3.782
 Vibration    10          0.604              1.948              3.430
 Vibration    11          0.606              1.941              3.272
 Vibration    12          0.612              1.922              2.919
 Vibration    13          0.614              1.915              2.832
 Vibration    14          0.617              1.906              2.706
 Vibration    15          0.621              1.895              2.584
 Vibration    16          0.631              1.861              2.284
 Vibration    17          0.634              1.852              2.215
 Vibration    18          0.640              1.833              2.090
 Vibration    19          0.653              1.791              1.860
 Vibration    20          0.656              1.783              1.819
 Vibration    21          0.661              1.768              1.754
 Vibration    22          0.670              1.739              1.636
 Vibration    23          0.675              1.726              1.587
 Vibration    24          0.688              1.687              1.457
 Vibration    25          0.709              1.626              1.285
 Vibration    26          0.712              1.616              1.262
 Vibration    27          0.717              1.604              1.233
 Vibration    28          0.725              1.582              1.180
 Vibration    29          0.738              1.545              1.102
 Vibration    30          0.767              1.468              0.958
 Vibration    31          0.821              1.331              0.755
 Vibration    32          0.871              1.214              0.619
 Vibration    33          0.875              1.206              0.610
 Vibration    34          0.881              1.193              0.597
 Vibration    35          0.887              1.179              0.582
 Vibration    36          0.895              1.161              0.564
 Vibration    37          0.907              1.137              0.542
 Vibration    38          0.971              1.006              0.429
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.395808-110       -110.402515       -254.211185
 Total V=0       0.251024D+27         26.399716         60.787592
 Vib (Bot)       0.167935-125       -125.774859       -289.607314
 Vib (Bot)    1  0.282217D+02          1.450583          3.340090
 Vib (Bot)    2  0.676225D+01          0.830091          1.911355
 Vib (Bot)    3  0.519191D+01          0.715327          1.647102
 Vib (Bot)    4  0.417106D+01          0.620246          1.428169
 Vib (Bot)    5  0.366651D+01          0.564253          1.299240
 Vib (Bot)    6  0.342209D+01          0.534291          1.230251
 Vib (Bot)    7  0.306189D+01          0.485989          1.119031
 Vib (Bot)    8  0.273630D+01          0.437164          1.006607
 Vib (Bot)    9  0.243380D+01          0.386284          0.889452
 Vib (Bot)   10  0.202593D+01          0.306624          0.706027
 Vib (Bot)   11  0.186529D+01          0.270747          0.623417
 Vib (Bot)   12  0.154597D+01          0.189201          0.435652
 Vib (Bot)   13  0.147437D+01          0.168608          0.388233
 Vib (Bot)   14  0.137739D+01          0.139057          0.320190
 Vib (Bot)   15  0.128788D+01          0.109874          0.252994
 Vib (Bot)   16  0.108781D+01          0.036554          0.084169
 Vib (Bot)   17  0.104585D+01          0.019468          0.044826
 Vib (Bot)   18  0.972070D+00         -0.012302         -0.028327
 Vib (Bot)   19  0.846614D+00         -0.072314         -0.166510
 Vib (Bot)   20  0.825128D+00         -0.083478         -0.192216
 Vib (Bot)   21  0.792348D+00         -0.101084         -0.232754
 Vib (Bot)   22  0.734461D+00         -0.134031         -0.308619
 Vib (Bot)   23  0.711346D+00         -0.147919         -0.340597
 Vib (Bot)   24  0.651789D+00         -0.185893         -0.428034
 Vib (Bot)   25  0.576832D+00         -0.238951         -0.550204
 Vib (Bot)   26  0.567113D+00         -0.246331         -0.567197
 Vib (Bot)   27  0.554675D+00         -0.255962         -0.589373
 Vib (Bot)   28  0.532949D+00         -0.273314         -0.629330
 Vib (Bot)   29  0.501136D+00         -0.300044         -0.690878
 Vib (Bot)   30  0.443954D+00         -0.352662         -0.812033
 Vib (Bot)   31  0.365653D+00         -0.436931         -1.006071
 Vib (Bot)   32  0.313691D+00         -0.503498         -1.159347
 Vib (Bot)   33  0.310483D+00         -0.507962         -1.169627
 Vib (Bot)   34  0.305342D+00         -0.515214         -1.186324
 Vib (Bot)   35  0.299906D+00         -0.523015         -1.204287
 Vib (Bot)   36  0.293072D+00         -0.533026         -1.227339
 Vib (Bot)   37  0.284352D+00         -0.546143         -1.257541
 Vib (Bot)   38  0.240818D+00         -0.618312         -1.423715
 Vib (V=0)       0.106506D+12         11.027372         25.391463
 Vib (V=0)    1  0.287261D+02          1.458277          3.357806
 Vib (V=0)    2  0.728071D+01          0.862174          1.985228
 Vib (V=0)    3  0.571593D+01          0.757087          1.743257
 Vib (V=0)    4  0.470092D+01          0.672183          1.547758
 Vib (V=0)    5  0.420044D+01          0.623295          1.435190
 Vib (V=0)    6  0.395842D+01          0.597522          1.375846
 Vib (V=0)    7  0.360244D+01          0.556597          1.281612
 Vib (V=0)    8  0.328161D+01          0.516087          1.188333
 Vib (V=0)    9  0.298462D+01          0.474890          1.093474
 Vib (V=0)   10  0.258671D+01          0.412748          0.950388
 Vib (V=0)   11  0.243114D+01          0.385810          0.888361
 Vib (V=0)   12  0.212482D+01          0.327321          0.753685
 Vib (V=0)   13  0.205685D+01          0.313202          0.721175
 Vib (V=0)   14  0.196533D+01          0.293436          0.675662
 Vib (V=0)   15  0.188153D+01          0.274511          0.632085
 Vib (V=0)   16  0.169722D+01          0.229738          0.528992
 Vib (V=0)   17  0.165922D+01          0.219904          0.506348
 Vib (V=0)   18  0.159312D+01          0.202250          0.465697
 Vib (V=0)   19  0.148324D+01          0.171211          0.394227
 Vib (V=0)   20  0.146480D+01          0.165778          0.381718
 Vib (V=0)   21  0.143692D+01          0.157432          0.362501
 Vib (V=0)   22  0.138850D+01          0.142546          0.328224
 Vib (V=0)   23  0.136949D+01          0.136559          0.314438
 Vib (V=0)   24  0.132148D+01          0.121061          0.278752
 Vib (V=0)   25  0.126337D+01          0.101531          0.233783
 Vib (V=0)   26  0.125605D+01          0.099008          0.227975
 Vib (V=0)   27  0.124677D+01          0.095786          0.220556
 Vib (V=0)   28  0.123078D+01          0.090179          0.207645
 Vib (V=0)   29  0.120791D+01          0.082035          0.188892
 Vib (V=0)   30  0.116865D+01          0.067685          0.155851
 Vib (V=0)   31  0.111944D+01          0.049000          0.112826
 Vib (V=0)   32  0.109026D+01          0.037528          0.086412
 Vib (V=0)   33  0.108856D+01          0.036851          0.084853
 Vib (V=0)   34  0.108586D+01          0.035774          0.082374
 Vib (V=0)   35  0.108305D+01          0.034647          0.079778
 Vib (V=0)   36  0.107956D+01          0.033247          0.076554
 Vib (V=0)   37  0.107520D+01          0.031490          0.072508
 Vib (V=0)   38  0.105497D+01          0.023241          0.053514
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.217680D+09          8.337819         19.198538
 Rotational      0.541370D+07          6.733495         15.504444
 
                                                   Alanine_RS_H_Neu_CuCl_H2O_nodi
 sp
                                                             IR Spectrum
 
    43333 3    3333  3    33333333                   11111111111111111111111111111111                                                
    09999 8    6665  5    22211111                   88777666555554444433322221111000998877766665555554433333222222211111111         
    08532 7    6109  2    21198532                   7421099155440997217707654987173276558827431543221606433297643309854331087665543 
    14420 2    5005  7    59381498                   86759635759661096440783822637190868755387221026064157605314782514778201557060017
 
    XXXXX X    XXXX  X    XXXXXXXX                   XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
    XXXXX X    XXX   X                               XXX XXXX   X    XXXXXX XXXX X         XX  X XXX XX  XXX      X     X            
    XXXXX X     XX   X                               XX   XXX        XXXXX  X  X X         X     X   XX                              
    XXXXX X     XX                                   XX    XX        XXXX      X X               X   XX                              
    XXXX  X     XX                                   XX    XX        XXXX                        X   XX                              
    XXXX  X                                          XX    XX        XXX                         X   XX                              
    XXXX  X                                          XX              XXX                         X   XX                              
    XX    X                                          XX               XX                         X    X                              
     X    X                                          XX               XX                         X    X                              
          X                                          XX               XX                         X    X                              
                                                     XX               XX                         X    X                              
                                                     XX                                               X                              
                                                     XX                                               X                              
                                                     XX                                               X                              
                                                     XX                                                                              
                                                     XX                                                                              
                                                     XX                                                                              
                                                     XX                                                                              
                                                     XX                                                                              
                                                      X                                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000007727   -0.000022360    0.000001898
      2        6          -0.000000647    0.000014302   -0.000020211
      3        1          -0.000000621   -0.000017313   -0.000013646
      4        1           0.000000204   -0.000023637   -0.000009942
      5        1          -0.000008345   -0.000014446   -0.000018392
      6        1           0.000004691   -0.000016382    0.000005238
      7        6          -0.000007633    0.000006527   -0.000014481
      8        6           0.000002884    0.000014963   -0.000006682
      9        1          -0.000005031   -0.000001795   -0.000011636
     10        1          -0.000007503    0.000012202   -0.000014973
     11        1          -0.000008307    0.000005375   -0.000020990
     12        6          -0.000020544   -0.000011016    0.000003118
     13        7           0.000001640   -0.000003794   -0.000004393
     14        1          -0.000002937    0.000015972   -0.000005515
     15        8           0.000016668    0.000029458    0.000008368
     16        1          -0.000000650    0.000018299   -0.000000700
     17        8           0.000000659    0.000024329    0.000013485
     18       29          -0.000010143   -0.000007003    0.000015180
     19       17           0.000010778    0.000010377    0.000024460
     20        8           0.000008217    0.000028646    0.000014923
     21        8           0.000008928   -0.000015496   -0.000000290
     22        1           0.000005589   -0.000017692    0.000015806
     23        1          -0.000002995   -0.000006627   -0.000004566
     24        1           0.000000086    0.000007966   -0.000009249
     25        1           0.000012852   -0.000010276    0.000029513
     26        1           0.000003534    0.000023567    0.000015179
     27        1          -0.000004544    0.000015162   -0.000009870
     28        7           0.000003867   -0.000006381   -0.000004858
     29        6           0.000017554   -0.000029910    0.000022333
     30        8          -0.000006933    0.000000201   -0.000000420
     31        8          -0.000003514   -0.000013888   -0.000003675
     32        1           0.000002719   -0.000030117    0.000001827
     33        1          -0.000004196    0.000001916    0.000000961
     34        1           0.000002437    0.000010323   -0.000004791
     35        1          -0.000001036    0.000008551    0.000006992
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000030117 RMS     0.000012788
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Mar  5 06:37:25 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000019024 RMS     0.000004456
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00017   0.00057   0.00090   0.00146   0.00174
     Eigenvalues ---    0.00243   0.00304   0.00455   0.00507   0.00548
     Eigenvalues ---    0.00591   0.00668   0.00836   0.01232   0.01277
     Eigenvalues ---    0.01362   0.01715   0.02094   0.02191   0.02949
     Eigenvalues ---    0.03236   0.03721   0.03896   0.03921   0.04044
     Eigenvalues ---    0.04362   0.04405   0.04580   0.04740   0.04756
     Eigenvalues ---    0.04786   0.04831   0.04948   0.05075   0.05091
     Eigenvalues ---    0.05293   0.05647   0.05761   0.05983   0.06203
     Eigenvalues ---    0.06579   0.07172   0.08215   0.08877   0.09513
     Eigenvalues ---    0.09692   0.11380   0.12279   0.12708   0.13165
     Eigenvalues ---    0.13293   0.13638   0.14018   0.14408   0.14454
     Eigenvalues ---    0.15450   0.15836   0.16059   0.17007   0.17375
     Eigenvalues ---    0.18556   0.18600   0.20131   0.21908   0.23662
     Eigenvalues ---    0.24429   0.26331   0.27565   0.29905   0.31595
     Eigenvalues ---    0.33113   0.34494   0.35477   0.35666   0.35684
     Eigenvalues ---    0.35893   0.36029   0.36084   0.36512   0.36736
     Eigenvalues ---    0.36773   0.37891   0.45395   0.45628   0.46459
     Eigenvalues ---    0.46657   0.47520   0.47979   0.49976   0.52811
     Eigenvalues ---    0.55729   0.56257   0.56539   0.56622   0.56699
     Eigenvalues ---    0.67300   0.70906   0.91314   0.94138
 Angle between quadratic step and forces=  82.90 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00251204 RMS(Int)=  0.00000341
 Iteration  2 RMS(Cart)=  0.00001347 RMS(Int)=  0.00000013
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000013
 ITry= 1 IFail=0 DXMaxC= 9.36D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87294   0.00000   0.00000   0.00000   0.00000   2.87294
    R2        2.04700   0.00000   0.00000  -0.00001  -0.00001   2.04699
    R3        2.04638   0.00000   0.00000   0.00000   0.00000   2.04638
    R4        2.04826   0.00000   0.00000   0.00000   0.00000   2.04826
    R5        2.05041   0.00000   0.00000   0.00000   0.00000   2.05040
    R6        2.81478   0.00001   0.00000   0.00003   0.00003   2.81481
    R7        2.86176   0.00000   0.00000  -0.00002  -0.00002   2.86174
    R8        2.87784   0.00000   0.00000  -0.00002  -0.00002   2.87781
    R9        2.05018   0.00000   0.00000   0.00000   0.00000   2.05018
   R10        2.05014   0.00000   0.00000   0.00001   0.00001   2.05016
   R11        2.04712   0.00000   0.00000   0.00000   0.00000   2.04712
   R12        2.87147  -0.00001   0.00000  -0.00002  -0.00002   2.87145
   R13        2.77902   0.00000   0.00000   0.00003   0.00003   2.77905
   R14        2.05374   0.00000   0.00000   0.00001   0.00001   2.05375
   R15        2.47954   0.00002   0.00000   0.00004   0.00004   2.47957
   R16        2.27258  -0.00001   0.00000  -0.00002  -0.00002   2.27256
   R17        3.85152   0.00000   0.00000   0.00020   0.00020   3.85172
   R18        1.91040   0.00000   0.00000   0.00000   0.00000   1.91040
   R19        1.90641   0.00000   0.00000   0.00001   0.00001   1.90643
   R20        1.80652   0.00000   0.00000  -0.00001  -0.00001   1.80651
   R21        4.27423  -0.00001   0.00000  -0.00006  -0.00006   4.27417
   R22        3.92722   0.00000   0.00000   0.00011   0.00011   3.92732
   R23        3.93338   0.00000   0.00000  -0.00024  -0.00024   3.93314
   R24        1.80741   0.00000   0.00000   0.00000   0.00000   1.80741
   R25        1.80635  -0.00001   0.00000   0.00000   0.00000   1.80635
   R26        1.80599   0.00000   0.00000   0.00001   0.00001   1.80600
   R27        1.81338  -0.00001   0.00000   0.00001   0.00001   1.81339
   R28        3.81723   0.00000   0.00000  -0.00044  -0.00044   3.81679
   R29        1.91770   0.00000   0.00000   0.00001   0.00001   1.91770
   R30        1.91924   0.00001   0.00000   0.00002   0.00002   1.91926
   R31        1.91882   0.00000   0.00000   0.00000   0.00000   1.91882
   R32        2.26210  -0.00001   0.00000  -0.00001  -0.00001   2.26209
   R33        2.48514   0.00001   0.00000   0.00004   0.00004   2.48518
   R34        1.81024   0.00000   0.00000   0.00001   0.00001   1.81025
    A1        1.91313   0.00000   0.00000   0.00004   0.00004   1.91317
    A2        1.92590   0.00000   0.00000  -0.00004  -0.00004   1.92586
    A3        1.94544   0.00000   0.00000   0.00012   0.00012   1.94555
    A4        1.87428   0.00000   0.00000   0.00001   0.00001   1.87429
    A5        1.90795   0.00000   0.00000  -0.00007  -0.00007   1.90788
    A6        1.89564   0.00000   0.00000  -0.00006  -0.00006   1.89558
    A7        1.92919   0.00000   0.00000  -0.00001  -0.00001   1.92917
    A8        1.92879   0.00000   0.00000   0.00007   0.00007   1.92885
    A9        1.98735   0.00001   0.00000   0.00000   0.00000   1.98735
   A10        1.85724   0.00000   0.00000  -0.00002  -0.00002   1.85723
   A11        1.88917   0.00000   0.00000   0.00005   0.00005   1.88922
   A12        1.86644  -0.00001   0.00000  -0.00009  -0.00009   1.86635
   A13        1.94397   0.00000   0.00000   0.00004   0.00004   1.94400
   A14        1.95497   0.00000   0.00000  -0.00004  -0.00004   1.95493
   A15        1.90497   0.00000   0.00000   0.00003   0.00003   1.90499
   A16        1.89681   0.00000   0.00000   0.00004   0.00004   1.89684
   A17        1.89721   0.00000   0.00000  -0.00001  -0.00001   1.89720
   A18        1.86342   0.00000   0.00000  -0.00006  -0.00006   1.86337
   A19        1.99153   0.00000   0.00000   0.00009   0.00009   1.99162
   A20        1.96558   0.00000   0.00000   0.00006   0.00006   1.96564
   A21        1.90995   0.00000   0.00000   0.00004   0.00004   1.90999
   A22        1.88080   0.00000   0.00000  -0.00008  -0.00008   1.88072
   A23        1.83490   0.00000   0.00000  -0.00007  -0.00007   1.83483
   A24        1.87313   0.00000   0.00000  -0.00006  -0.00006   1.87307
   A25        2.06496  -0.00001   0.00000  -0.00001  -0.00001   2.06495
   A26        2.13038  -0.00001   0.00000  -0.00004  -0.00004   2.13034
   A27        2.08733   0.00002   0.00000   0.00004   0.00004   2.08737
   A28        1.99454   0.00001   0.00000  -0.00024  -0.00024   1.99430
   A29        1.91449   0.00000   0.00000  -0.00001  -0.00001   1.91448
   A30        1.90781  -0.00001   0.00000  -0.00010  -0.00010   1.90770
   A31        1.83096   0.00000   0.00000   0.00033   0.00033   1.83129
   A32        1.95952   0.00000   0.00000   0.00007   0.00007   1.95959
   A33        1.84923   0.00000   0.00000  -0.00001  -0.00001   1.84922
   A34        1.97535   0.00000   0.00000  -0.00004  -0.00004   1.97532
   A35        1.55142  -0.00001   0.00000  -0.00045  -0.00045   1.55096
   A36        1.52227   0.00000   0.00000   0.00017   0.00017   1.52244
   A37        1.58397   0.00001   0.00000   0.00053   0.00053   1.58451
   A38        1.63278   0.00000   0.00000  -0.00014  -0.00014   1.63263
   A39        1.93587   0.00000   0.00000   0.00021   0.00021   1.93608
   A40        2.09236  -0.00002   0.00000  -0.00150  -0.00150   2.09086
   A41        1.86294   0.00000   0.00000  -0.00011  -0.00011   1.86284
   A42        1.98644   0.00001   0.00000  -0.00030  -0.00030   1.98614
   A43        1.97968  -0.00001   0.00000  -0.00050  -0.00049   1.97918
   A44        1.86332   0.00000   0.00000  -0.00007  -0.00007   1.86325
   A45        2.58776   0.00001   0.00000   0.00150   0.00150   2.58926
   A46        1.93170   0.00000   0.00000  -0.00001  -0.00001   1.93169
   A47        1.95116   0.00000   0.00000  -0.00001  -0.00001   1.95115
   A48        1.95021   0.00000   0.00000   0.00001   0.00001   1.95022
   A49        1.88018   0.00000   0.00000   0.00008   0.00008   1.88027
   A50        1.88145   0.00000   0.00000  -0.00003  -0.00003   1.88142
   A51        1.86564   0.00000   0.00000  -0.00004  -0.00004   1.86561
   A52        2.12890   0.00000   0.00000  -0.00003  -0.00003   2.12887
   A53        2.05235   0.00000   0.00000   0.00004   0.00004   2.05239
   A54        2.10192   0.00000   0.00000  -0.00001  -0.00001   2.10190
   A55        1.99275  -0.00001   0.00000  -0.00038  -0.00038   1.99238
   A56        2.24981   0.00000   0.00000   0.00005   0.00005   2.24986
   A57        2.01183   0.00000   0.00000   0.00011   0.00011   2.01194
   A58        3.15505   0.00000   0.00000   0.00002   0.00002   3.15507
   A59        3.21675   0.00001   0.00000   0.00039   0.00039   3.21714
   A60        3.06749   0.00000   0.00000  -0.00045  -0.00045   3.06704
   A61        3.04698   0.00000   0.00000  -0.00077  -0.00077   3.04621
    D1        1.03734   0.00000   0.00000   0.00048   0.00048   1.03782
    D2       -1.01401   0.00000   0.00000   0.00047   0.00047  -1.01354
    D3       -3.11499   0.00000   0.00000   0.00053   0.00053  -3.11445
    D4       -1.02333   0.00000   0.00000   0.00046   0.00046  -1.02286
    D5       -3.07467   0.00000   0.00000   0.00045   0.00045  -3.07422
    D6        1.10753   0.00000   0.00000   0.00052   0.00052   1.10805
    D7       -3.13115   0.00000   0.00000   0.00049   0.00049  -3.13065
    D8        1.10069   0.00000   0.00000   0.00048   0.00048   1.10117
    D9       -1.00029   0.00000   0.00000   0.00055   0.00055  -0.99974
   D10        1.09352   0.00000   0.00000  -0.00009  -0.00009   1.09343
   D11       -1.00249  -0.00001   0.00000  -0.00018  -0.00018  -1.00267
   D12       -3.09268  -0.00001   0.00000  -0.00013  -0.00013  -3.09281
   D13       -1.00158   0.00000   0.00000  -0.00010  -0.00010  -1.00167
   D14       -3.09759   0.00000   0.00000  -0.00019  -0.00019  -3.09778
   D15        1.09540   0.00000   0.00000  -0.00014  -0.00014   1.09527
   D16       -3.01778   0.00001   0.00000  -0.00011  -0.00011  -3.01789
   D17        1.16939   0.00000   0.00000  -0.00020  -0.00020   1.16919
   D18       -0.92080   0.00001   0.00000  -0.00014  -0.00014  -0.92094
   D19        2.08762   0.00000   0.00000  -0.00049  -0.00049   2.08713
   D20       -1.06020   0.00000   0.00000  -0.00020  -0.00020  -1.06040
   D21       -2.04278   0.00000   0.00000  -0.00047  -0.00047  -2.04325
   D22        1.09258   0.00000   0.00000  -0.00018  -0.00018   1.09240
   D23       -0.04803   0.00000   0.00000  -0.00051  -0.00051  -0.04854
   D24        3.08733   0.00000   0.00000  -0.00022  -0.00022   3.08712
   D25        1.01613   0.00000   0.00000  -0.00020  -0.00020   1.01593
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   D31        3.11103   0.00000   0.00000  -0.00017  -0.00017   3.11086
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   D51        1.09555   0.00000   0.00000  -0.00065  -0.00065   1.09490
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   D53       -3.09023   0.00000   0.00000  -0.00058  -0.00058  -3.09081
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   D68        1.48834   0.00000   0.00000   0.00467   0.00467   1.49300
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   D70        2.40702   0.00000   0.00000  -0.00675  -0.00675   2.40027
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   D72       -3.01260   0.00000   0.00000   0.00339   0.00339  -3.00921
   D73       -2.95121   0.00000   0.00000   0.00011   0.00011  -2.95110
   D74       -0.04184  -0.00001   0.00000  -0.00072  -0.00072  -0.04256
   D75        0.18425   0.00000   0.00000   0.00040   0.00040   0.18465
   D76        3.09362   0.00000   0.00000  -0.00043  -0.00043   3.09319
         Item               Value     Threshold  Converged?
 Maximum Force            0.000019     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.009360     0.001800     NO 
 RMS     Displacement     0.002511     0.001200     NO 
 Predicted change in Energy=-8.006893D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Mar  5 06:37:25 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
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 NOT WHAT WE DID SHALL BE THE TEST
 WHEN ACT AND WILL ARE DONE,
 BUT WHAT OUR LORD INFERS WE WOULD-
 HAD WE DIVINER BEEN.
           EMILY DICKINSON  POEMS NO. CLXXV
 Job cpu time:       0 days 12 hours  2 minutes 40.1 seconds.
 File lengths (MBytes):  RWF=   2027 Int=      0 D2E=      0 Chk=     38 Scr=      1
 Normal termination of Gaussian 09 at Fri Mar  5 06:37:25 2021.
